Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-47018.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= 47020. 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=n-hexane) ---------------------------------------------------------------------- 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=142,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00509 SCF Done: E(RAPFD) = -1794.25215219 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01552 -24.78151 -24.76806 -19.19707 -14.47668 Alpha occ. eigenvalues -- -14.41262 -14.38283 -14.37369 -14.37175 -10.31962 Alpha occ. eigenvalues -- -10.31533 -10.30314 -10.29388 -10.28972 -10.27241 Alpha occ. eigenvalues -- -10.27105 -10.26735 -10.26361 -10.25991 -10.25577 Alpha occ. eigenvalues -- -10.25002 -10.24754 -10.24324 -10.24134 -10.24094 Alpha occ. eigenvalues -- -10.23746 -10.23724 -10.23720 -10.23117 -10.23096 Alpha occ. eigenvalues -- -10.20549 -8.03197 -5.97840 -5.97480 -5.97207 Alpha occ. eigenvalues -- -1.26543 -1.25701 -1.12330 -1.06183 -1.00423 Alpha occ. eigenvalues -- -0.94144 -0.92719 -0.90279 -0.89853 -0.87828 Alpha occ. eigenvalues -- -0.84897 -0.83228 -0.81908 -0.79348 -0.78655 Alpha occ. eigenvalues -- -0.78469 -0.76667 -0.74893 -0.69296 -0.67533 Alpha occ. eigenvalues -- -0.65907 -0.65803 -0.65677 -0.64412 -0.62532 Alpha occ. eigenvalues -- -0.61864 -0.60712 -0.58514 -0.57465 -0.56511 Alpha occ. eigenvalues -- -0.55946 -0.55536 -0.53773 -0.53464 -0.51611 Alpha occ. eigenvalues -- -0.51269 -0.50224 -0.49450 -0.48978 -0.48375 Alpha occ. eigenvalues -- -0.48011 -0.47244 -0.46643 -0.46252 -0.45728 Alpha occ. eigenvalues -- -0.45199 -0.44962 -0.44815 -0.44461 -0.43794 Alpha occ. eigenvalues -- -0.42845 -0.41814 -0.41365 -0.40643 -0.40395 Alpha occ. eigenvalues -- -0.39024 -0.38665 -0.38315 -0.37730 -0.37615 Alpha occ. eigenvalues -- -0.37314 -0.37280 -0.36869 -0.36282 -0.35960 Alpha occ. eigenvalues -- -0.34117 -0.33927 -0.31662 -0.31166 -0.30466 Alpha occ. eigenvalues -- -0.30184 -0.29472 -0.28828 -0.28458 -0.28190 Alpha occ. eigenvalues -- -0.27622 -0.26238 -0.24095 Alpha virt. eigenvalues -- -0.06613 -0.03370 -0.02056 -0.01723 -0.00988 Alpha virt. eigenvalues -- -0.00514 0.00733 0.03657 0.03817 0.04276 Alpha virt. eigenvalues -- 0.07713 0.08323 0.09787 0.10561 0.10780 Alpha virt. eigenvalues -- 0.11995 0.12442 0.12732 0.13444 0.14193 Alpha virt. eigenvalues -- 0.14420 0.14964 0.15097 0.15369 0.16556 Alpha virt. eigenvalues -- 0.16929 0.17121 0.17374 0.18069 0.18201 Alpha virt. eigenvalues -- 0.18675 0.19440 0.20041 0.20713 0.20973 Alpha virt. eigenvalues -- 0.21507 0.21840 0.22118 0.23393 0.24194 Alpha virt. eigenvalues -- 0.24856 0.25054 0.25727 0.26843 0.27389 Alpha virt. eigenvalues -- 0.28896 0.29874 0.30130 0.30497 0.32019 Alpha virt. eigenvalues -- 0.32883 0.33490 0.34088 0.35224 0.36481 Alpha virt. eigenvalues -- 0.37573 0.37794 0.38578 0.39671 0.40832 Alpha virt. eigenvalues -- 0.43403 0.43547 0.44025 0.44993 0.48011 Alpha virt. eigenvalues -- 0.48603 0.49801 0.50347 0.50840 0.51595 Alpha virt. eigenvalues -- 0.51815 0.51978 0.52431 0.53394 0.54004 Alpha virt. eigenvalues -- 0.54120 0.54466 0.54795 0.55236 0.56230 Alpha virt. eigenvalues -- 0.56497 0.57468 0.57610 0.58160 0.58236 Alpha virt. eigenvalues -- 0.58367 0.59172 0.59391 0.59779 0.60626 Alpha virt. eigenvalues -- 0.61089 0.61222 0.61903 0.62186 0.63166 Alpha virt. eigenvalues -- 0.63856 0.64310 0.65201 0.65588 0.65731 Alpha virt. eigenvalues -- 0.66291 0.66513 0.67023 0.67101 0.67883 Alpha virt. eigenvalues -- 0.68683 0.70012 0.71374 0.71759 0.72634 Alpha virt. eigenvalues -- 0.73280 0.73579 0.74610 0.75028 0.75910 Alpha virt. eigenvalues -- 0.76763 0.77069 0.78198 0.78544 0.78893 Alpha virt. eigenvalues -- 0.79131 0.79568 0.79728 0.80676 0.81260 Alpha virt. eigenvalues -- 0.81939 0.82453 0.82542 0.83002 0.83324 Alpha virt. eigenvalues -- 0.83915 0.84578 0.85170 0.85701 0.86232 Alpha virt. eigenvalues -- 0.86815 0.87553 0.88177 0.88427 0.88473 Alpha virt. eigenvalues -- 0.88711 0.89437 0.90335 0.90409 0.91101 Alpha virt. eigenvalues -- 0.92054 0.93440 0.93786 0.94793 0.95452 Alpha virt. eigenvalues -- 0.95625 0.96748 0.98098 0.98217 0.98818 Alpha virt. eigenvalues -- 0.99826 1.00010 1.00676 1.01846 1.02271 Alpha virt. eigenvalues -- 1.03998 1.04466 1.05307 1.07296 1.08888 Alpha virt. eigenvalues -- 1.09878 1.11682 1.12601 1.13035 1.13999 Alpha virt. eigenvalues -- 1.15306 1.15730 1.16692 1.16960 1.17914 Alpha virt. eigenvalues -- 1.19015 1.19584 1.21056 1.21729 1.22078 Alpha virt. eigenvalues -- 1.23027 1.23183 1.24037 1.25249 1.26718 Alpha virt. eigenvalues -- 1.27811 1.28580 1.29331 1.31078 1.31413 Alpha virt. eigenvalues -- 1.31896 1.32459 1.34308 1.35040 1.35815 Alpha virt. eigenvalues -- 1.36634 1.36904 1.37118 1.37770 1.38029 Alpha virt. eigenvalues -- 1.38425 1.38857 1.39568 1.39850 1.41399 Alpha virt. eigenvalues -- 1.42835 1.43076 1.43480 1.44386 1.45414 Alpha virt. eigenvalues -- 1.45937 1.47483 1.48527 1.49151 1.50121 Alpha virt. eigenvalues -- 1.51584 1.51995 1.52742 1.53458 1.54908 Alpha virt. eigenvalues -- 1.57392 1.59188 1.60722 1.62459 1.62762 Alpha virt. eigenvalues -- 1.64407 1.65583 1.67373 1.68642 1.70294 Alpha virt. eigenvalues -- 1.71931 1.72888 1.74617 1.75042 1.75331 Alpha virt. eigenvalues -- 1.76261 1.76816 1.77508 1.78575 1.79415 Alpha virt. eigenvalues -- 1.80156 1.80484 1.80753 1.81326 1.81841 Alpha virt. eigenvalues -- 1.82179 1.82870 1.84717 1.85431 1.85931 Alpha virt. eigenvalues -- 1.87231 1.88261 1.88980 1.89783 1.91168 Alpha virt. eigenvalues -- 1.91411 1.92327 1.92731 1.93071 1.93380 Alpha virt. eigenvalues -- 1.93808 1.93932 1.95140 1.95694 1.96534 Alpha virt. eigenvalues -- 1.96850 1.97817 1.97948 1.98564 1.99986 Alpha virt. eigenvalues -- 2.00653 2.01206 2.02696 2.03843 2.04927 Alpha virt. eigenvalues -- 2.05255 2.06073 2.06499 2.06754 2.08144 Alpha virt. eigenvalues -- 2.08879 2.09575 2.10444 2.10887 2.11687 Alpha virt. eigenvalues -- 2.12172 2.12707 2.14749 2.15168 2.15885 Alpha virt. eigenvalues -- 2.17962 2.18686 2.20623 2.21762 2.22500 Alpha virt. eigenvalues -- 2.23753 2.24378 2.24592 2.25484 2.26003 Alpha virt. eigenvalues -- 2.27001 2.27450 2.27994 2.28716 2.29342 Alpha virt. eigenvalues -- 2.29687 2.30880 2.31194 2.32692 2.32798 Alpha virt. eigenvalues -- 2.35036 2.35221 2.35424 2.36976 2.37579 Alpha virt. eigenvalues -- 2.39003 2.39566 2.39966 2.40797 2.41355 Alpha virt. eigenvalues -- 2.42093 2.43951 2.45103 2.45742 2.46597 Alpha virt. eigenvalues -- 2.47571 2.48798 2.48938 2.50053 2.50254 Alpha virt. eigenvalues -- 2.50885 2.52215 2.53811 2.53968 2.55285 Alpha virt. eigenvalues -- 2.56475 2.57094 2.57819 2.58199 2.58308 Alpha virt. eigenvalues -- 2.58584 2.59354 2.59936 2.61058 2.61376 Alpha virt. eigenvalues -- 2.61875 2.64096 2.64659 2.65698 2.65999 Alpha virt. eigenvalues -- 2.66871 2.68610 2.69264 2.69569 2.69918 Alpha virt. eigenvalues -- 2.71860 2.72992 2.74941 2.75565 2.75979 Alpha virt. eigenvalues -- 2.77368 2.78602 2.79437 2.80272 2.82690 Alpha virt. eigenvalues -- 2.83161 2.84065 2.84525 2.86919 2.88806 Alpha virt. eigenvalues -- 2.89616 2.91400 2.91537 2.93953 2.94908 Alpha virt. eigenvalues -- 2.97650 2.98187 3.02146 3.04832 3.05134 Alpha virt. eigenvalues -- 3.05673 3.06781 3.08794 3.10803 3.12943 Alpha virt. eigenvalues -- 3.13953 3.18474 3.19442 3.19846 3.20090 Alpha virt. eigenvalues -- 3.24371 3.25721 3.27290 3.30670 3.32033 Alpha virt. eigenvalues -- 3.35734 3.36469 3.39220 3.40591 3.46302 Alpha virt. eigenvalues -- 3.46982 3.47669 3.48275 3.50640 3.52472 Alpha virt. eigenvalues -- 3.54375 3.56476 3.57657 3.78450 3.82125 Alpha virt. eigenvalues -- 3.84377 3.97123 4.04081 4.07018 4.09240 Alpha virt. eigenvalues -- 4.10041 4.10851 4.14864 4.16331 4.16438 Alpha virt. eigenvalues -- 4.18980 4.19976 4.24571 4.29121 4.32970 Alpha virt. eigenvalues -- 4.37368 4.38290 4.42689 4.43435 4.44916 Alpha virt. eigenvalues -- 4.45330 4.49647 4.53576 4.61680 4.64887 Alpha virt. eigenvalues -- 4.65220 4.77243 4.87616 4.91861 5.33031 Alpha virt. eigenvalues -- 5.72683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.366479 -0.000067 -0.000000 0.000005 0.000049 -0.081473 2 F -0.000067 9.112490 -0.000001 0.000014 -0.001173 -0.000000 3 F -0.000000 -0.000001 9.076662 0.000000 -0.000000 -0.000000 4 O 0.000005 0.000014 0.000000 8.214937 -0.005595 0.003595 5 N 0.000049 -0.001173 -0.000000 -0.005595 6.776366 0.000011 6 N -0.081473 -0.000000 -0.000000 0.003595 0.000011 6.882423 7 N -0.000003 -0.000006 -0.000000 -0.017066 0.258394 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075460 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002946 -0.000048 0.000000 0.226352 -0.041441 -0.004001 11 C -0.065892 -0.005557 -0.000000 -0.063681 0.003931 -0.065813 12 C 0.002922 -0.001926 -0.000000 -0.044178 0.234311 -0.003884 13 C -0.000247 -0.057654 0.000015 -0.055195 -0.012626 0.000050 14 C 0.003592 0.000090 -0.000000 -0.003415 -0.000091 -0.006662 15 C 0.287761 -0.000041 0.000000 -0.004265 0.000413 0.441616 16 C -0.000064 0.266551 0.003348 0.003198 -0.000726 -0.000002 17 C 0.000004 0.003042 0.003221 -0.007707 0.000829 0.000003 18 C -0.091308 -0.000000 -0.000000 0.000327 -0.000006 0.428654 19 C -0.000001 -0.037621 -0.037212 -0.000051 -0.000052 0.000000 20 C -0.000000 -0.000033 -0.041032 0.000953 0.000006 0.000000 21 C -0.000003 0.000405 0.000000 -0.000225 0.373491 -0.000000 22 C 0.317257 0.000000 0.000000 -0.000013 -0.000001 -0.108212 23 C -0.000000 0.002536 0.289685 -0.000016 0.000026 0.000000 24 C 0.002936 -0.000000 -0.000000 0.000029 -0.000000 -0.069666 25 C 0.000000 -0.000001 0.000000 0.000222 -0.110441 -0.000000 26 C 0.000247 0.000000 0.000000 0.000000 0.000000 0.004739 27 C 0.000141 -0.000000 0.000000 -0.000150 0.000000 -0.008013 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000826 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000796 0.012270 0.000000 0.003164 -0.000001 0.003834 33 H -0.002087 0.000184 0.000000 -0.000438 -0.035782 0.002073 34 H 0.001890 0.011253 0.000000 0.003555 -0.033670 0.000195 35 H 0.000243 -0.000002 -0.000000 0.007400 -0.000002 0.007538 36 H -0.000173 0.000005 0.000000 -0.000413 -0.000001 0.000270 37 H 0.000907 -0.000000 0.000000 0.000212 0.000001 -0.000262 38 H 0.000013 0.000002 0.000000 0.287052 -0.008489 0.000015 39 H 0.000000 -0.000019 -0.000021 0.020836 0.000045 -0.000000 40 H 0.000000 -0.000516 -0.001567 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000937 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001758 -0.000000 0.000001 -0.044494 0.000000 43 H -0.030069 0.000000 -0.000000 -0.000000 0.000000 0.003998 44 H 0.000000 -0.000000 0.000000 0.000005 0.005151 -0.000000 45 H -0.000051 0.000000 0.000000 0.000000 0.000000 0.000006 46 H 0.000118 -0.000000 -0.000000 0.000659 -0.000000 0.016026 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002946 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-0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000659 -0.000000 -0.000000 5 N 0.000000 0.005151 0.000000 -0.000000 0.000000 0.000000 6 N 0.003998 -0.000000 0.000006 0.016026 0.000001 -0.000002 7 N 0.000000 -0.049168 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041056 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000565 0.000530 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000069 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000008 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 C 0.002513 -0.000000 -0.000001 -0.000436 -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 -0.005676 0.000000 -0.010457 -0.011157 -0.000164 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006263 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.362675 -0.000000 0.004656 0.000664 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005443 0.000000 -0.035278 -0.037970 0.002664 0.002832 25 C 0.000000 0.404649 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002476 -0.000000 0.371966 0.004609 -0.029478 0.000500 27 C -0.000180 0.000000 0.004792 0.374525 0.000525 -0.029284 28 C 0.000060 -0.000000 -0.033594 0.000421 0.378423 0.004039 29 C 0.000002 -0.000000 0.000485 -0.034045 0.003990 0.379465 30 C 0.000000 0.000000 0.003450 0.003445 -0.038503 -0.039827 31 C 0.000000 0.000000 -0.000204 -0.000174 -0.005379 -0.005616 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000042 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000170 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000107 -0.000000 -0.000000 0.000000 0.000000 43 H 0.480350 -0.000000 0.002235 -0.000009 -0.000001 0.000000 44 H -0.000000 0.508523 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002235 -0.000000 0.553177 -0.000135 -0.004336 0.000015 46 H -0.000009 -0.000000 -0.000135 0.515244 0.000014 -0.004064 47 H -0.000001 0.000000 -0.004336 0.000014 0.528715 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004064 -0.000138 0.527665 Mulliken charges: 1 1 S 0.290597 2 F -0.305952 3 F -0.292163 4 O -0.570101 5 N -0.282974 6 N -0.447757 7 N -0.321998 8 N -0.488484 9 N -0.509344 10 C 0.220368 11 C -0.149727 12 C -0.120191 13 C -0.010577 14 C -0.380334 15 C 0.034623 16 C 0.338023 17 C -0.145391 18 C 0.259163 19 C -0.239709 20 C -0.187157 21 C 0.272376 22 C -0.392121 23 C 0.366727 24 C 0.054341 25 C 0.211537 26 C -0.152363 27 C -0.142094 28 C -0.116295 29 C -0.111080 30 C 0.048993 31 C 0.270141 32 H 0.154559 33 H 0.196144 34 H 0.173111 35 H 0.173430 36 H 0.141861 37 H 0.141049 38 H 0.348728 39 H 0.161502 40 H 0.171094 41 H 0.159202 42 H 0.182714 43 H 0.187111 44 H 0.165879 45 H 0.143276 46 H 0.172122 47 H 0.163099 48 H 0.164043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290597 2 F -0.305952 3 F -0.292163 4 O -0.221373 5 N -0.282974 6 N -0.447757 7 N -0.321998 8 N -0.488484 9 N -0.509344 10 C 0.220368 11 C 0.004832 12 C 0.249064 13 C -0.010577 14 C 0.076005 15 C 0.034623 16 C 0.338023 17 C 0.016111 18 C 0.259163 19 C -0.068615 20 C -0.027955 21 C 0.455089 22 C -0.205010 23 C 0.366727 24 C 0.054341 25 C 0.377416 26 C -0.009087 27 C 0.030027 28 C 0.046804 29 C 0.052963 30 C 0.048993 31 C 0.270141 Electronic spatial extent (au): = 17101.6631 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6317 Y= -2.8249 Z= 4.2788 Tot= 6.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.3610 YY= -189.0038 ZZ= -167.2469 XY= -4.6002 XZ= 23.8540 YZ= -5.0819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4904 YY= 10.8668 ZZ= 32.6237 XY= -4.6002 XZ= 23.8540 YZ= -5.0819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -533.2282 YYY= 18.9470 ZZZ= -45.4539 XYY= 5.4753 XXY= -136.9539 XXZ= 201.2968 XZZ= -30.4693 YZZ= 15.8402 YYZ= -35.3575 XYZ= 21.7300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24357.2718 YYYY= -2745.8854 ZZZZ= -1976.5647 XXXY= -586.2449 XXXZ= 1511.6856 YYYX= 356.6114 YYYZ= 103.6504 ZZZX= 48.7060 ZZZY= 180.9290 XXYY= -3788.1137 XXZZ= -3351.4728 YYZZ= -787.4693 XXYZ= 107.6633 YYXZ= 52.8079 ZZXY= -23.8388 N-N= 3.115584550368D+03 E-N=-1.043134383031D+04 KE= 1.781318363590D+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 0.000453755 0.000220746 -0.000542107 2 9 -0.000131690 0.000003347 -0.000654079 3 9 -0.001016278 -0.000087160 -0.000268299 4 8 0.000549769 0.000538967 -0.000641121 5 7 -0.000903427 0.000343025 0.000340749 6 7 0.000313082 0.000126146 -0.000728474 7 7 -0.000432446 0.000566195 0.000171730 8 7 -0.000149015 0.000456901 -0.000456899 9 7 0.000422862 0.000146726 -0.000199397 10 6 -0.000537658 -0.000314783 0.000820659 11 6 -0.000233113 -0.000013418 0.000234251 12 6 0.000115268 -0.000496794 0.000366856 13 6 0.000129046 0.000045074 -0.000191209 14 6 -0.000058143 -0.000001107 0.000174961 15 6 -0.000781314 -0.000287233 0.000856933 16 6 0.000149234 -0.000137156 0.000791854 17 6 0.000288173 0.000002671 0.000085290 18 6 0.000069546 -0.000045253 0.000336926 19 6 -0.000362259 -0.000022473 0.000015738 20 6 -0.000452379 0.000055403 -0.000396198 21 6 0.000812648 -0.001848107 0.001247930 22 6 0.000063454 -0.000064601 0.000063044 23 6 0.001514435 0.000090126 0.000461722 24 6 -0.000239374 0.000014733 0.000061734 25 6 0.000580574 0.000685373 -0.001383485 26 6 0.000202071 -0.000240969 0.000546607 27 6 0.000109108 0.000018448 -0.000066002 28 6 0.000618167 -0.000026724 0.000312896 29 6 -0.000051959 0.000330323 -0.000958600 30 6 -0.000210308 -0.000075957 0.000114606 31 6 -0.000796314 -0.000249696 0.000304144 32 1 0.000181156 0.000000947 -0.000196233 33 1 -0.000150884 0.000157166 0.000160700 34 1 0.000094433 0.000151623 -0.000116445 35 1 -0.000072768 -0.000221620 -0.000174175 36 1 0.000058203 -0.000019996 -0.000021070 37 1 -0.000054561 0.000038128 0.000005187 38 1 -0.000257998 -0.000073739 -0.000235053 39 1 -0.000276887 0.000076013 -0.000177598 40 1 0.000029026 -0.000012671 0.000113167 41 1 0.000142598 0.000022564 -0.000106328 42 1 0.000137339 -0.000012664 0.000038420 43 1 -0.000000534 -0.000067162 0.000141041 44 1 0.000039175 0.000031640 -0.000126035 45 1 0.000107140 0.000133734 -0.000124520 46 1 0.000354144 0.000186162 -0.000207048 47 1 -0.000159353 -0.000095511 0.000204185 48 1 -0.000205748 -0.000027384 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848107 RMS 0.000418334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585005 RMS 0.000270266 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-1.14890478D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03591612 RMS(Int)= 0.00029508 Iteration 2 RMS(Cart)= 0.00055887 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00034 0.00000 -0.00112 -0.00112 3.31013 R2 3.24101 -0.00034 0.00000 -0.00118 -0.00119 3.23982 R3 2.56331 -0.00066 0.00000 -0.00123 -0.00123 2.56208 R4 2.53085 0.00105 0.00000 0.00184 0.00184 2.53269 R5 2.65583 0.00100 0.00000 0.00223 0.00223 2.65806 R6 1.84507 -0.00001 0.00000 -0.00002 -0.00002 1.84505 R7 2.55118 0.00076 0.00000 0.00123 0.00123 2.55241 R8 2.72685 0.00018 0.00000 0.00045 0.00045 2.72729 R9 2.53853 -0.00097 0.00000 -0.00180 -0.00180 2.53674 R10 2.44670 0.00098 0.00000 0.00151 0.00151 2.44821 R11 2.59736 0.00068 0.00000 0.00144 0.00144 2.59880 R12 2.50224 -0.00038 0.00000 -0.00063 -0.00063 2.50161 R13 2.49533 0.00159 0.00000 0.00266 0.00266 2.49799 R14 2.55548 0.00071 0.00000 0.00144 0.00144 2.55692 R15 2.19739 0.00049 0.00000 0.00039 0.00039 2.19778 R16 2.94261 0.00026 0.00000 0.00096 0.00096 2.94357 R17 2.92779 0.00021 0.00000 0.00077 0.00077 2.92857 R18 2.89442 0.00005 0.00000 0.00019 0.00019 2.89461 R19 2.89041 0.00013 0.00000 0.00044 0.00044 2.89086 R20 2.83781 0.00029 0.00000 0.00091 0.00091 2.83872 R21 2.07090 -0.00025 0.00000 -0.00072 -0.00072 2.07018 R22 2.06515 -0.00010 0.00000 -0.00028 -0.00028 2.06488 R23 2.05822 -0.00019 0.00000 -0.00054 -0.00054 2.05768 R24 2.63488 0.00017 0.00000 0.00037 0.00037 2.63525 R25 2.63731 0.00030 0.00000 0.00067 0.00067 2.63798 R26 2.06135 -0.00001 0.00000 -0.00003 -0.00003 2.06132 R27 2.06607 -0.00004 0.00000 -0.00012 -0.00012 2.06595 R28 2.06586 -0.00005 0.00000 -0.00015 -0.00015 2.06571 R29 2.61794 0.00006 0.00000 0.00012 0.00012 2.61806 R30 2.62914 0.00012 0.00000 0.00026 0.00026 2.62940 R31 2.04954 -0.00005 0.00000 -0.00013 -0.00013 2.04941 R32 2.59475 -0.00004 0.00000 -0.00013 -0.00013 2.59462 R33 2.77344 0.00017 0.00000 0.00047 0.00047 2.77391 R34 2.62500 0.00004 0.00000 0.00007 0.00007 2.62507 R35 2.04794 0.00006 0.00000 0.00018 0.00018 2.04812 R36 2.62319 0.00008 0.00000 0.00016 0.00016 2.62335 R37 2.04950 0.00006 0.00000 0.00016 0.00016 2.04967 R38 2.04260 -0.00002 0.00000 -0.00005 -0.00005 2.04256 R39 2.04270 0.00011 0.00000 0.00030 0.00030 2.04300 R40 2.64961 0.00049 0.00000 0.00108 0.00108 2.65069 R41 2.65058 0.00061 0.00000 0.00136 0.00136 2.65194 R42 2.04269 0.00011 0.00000 0.00031 0.00031 2.04299 R43 2.61879 -0.00008 0.00000 -0.00015 -0.00015 2.61864 R44 2.05218 -0.00016 0.00000 -0.00047 -0.00047 2.05171 R45 2.61991 -0.00016 0.00000 -0.00034 -0.00034 2.61957 R46 2.05076 -0.00019 0.00000 -0.00054 -0.00054 2.05023 R47 2.65004 0.00045 0.00000 0.00099 0.00099 2.65103 R48 2.05113 -0.00003 0.00000 -0.00007 -0.00007 2.05106 R49 2.64876 0.00030 0.00000 0.00065 0.00065 2.64941 R50 2.05131 -0.00001 0.00000 -0.00003 -0.00003 2.05128 R51 2.70200 -0.00040 0.00000 -0.00096 -0.00096 2.70104 A1 1.55854 0.00049 0.00000 0.00151 0.00151 1.56004 A2 1.86284 0.00006 0.00000 0.00040 0.00040 1.86324 A3 2.08935 0.00003 0.00000 0.00040 0.00040 2.08975 A4 1.91052 0.00028 0.00000 0.00093 0.00093 1.91145 A5 2.27037 -0.00031 0.00000 -0.00095 -0.00095 2.26942 A6 1.95850 -0.00025 0.00000 -0.00046 -0.00046 1.95804 A7 1.78835 0.00069 0.00000 0.00234 0.00234 1.79070 A8 1.78799 0.00059 0.00000 0.00329 0.00329 1.79128 A9 1.87845 0.00024 0.00000 0.00238 0.00238 1.88082 A10 1.89977 0.00004 0.00000 0.00079 0.00079 1.90056 A11 1.93772 -0.00021 0.00000 -0.00186 -0.00186 1.93587 A12 1.92295 -0.00016 0.00000 -0.00057 -0.00058 1.92238 A13 1.90533 -0.00004 0.00000 -0.00074 -0.00074 1.90459 A14 1.91929 0.00013 0.00000 0.00004 0.00004 1.91933 A15 1.93723 0.00013 0.00000 0.00184 0.00183 1.93907 A16 1.94249 0.00009 0.00000 0.00227 0.00226 1.94475 A17 1.85767 -0.00005 0.00000 -0.00119 -0.00119 1.85648 A18 1.92405 -0.00001 0.00000 0.00127 0.00126 1.92531 A19 1.91431 -0.00016 0.00000 -0.00330 -0.00330 1.91100 A20 1.88616 -0.00002 0.00000 -0.00116 -0.00116 1.88500 A21 1.91935 -0.00010 0.00000 -0.00043 -0.00043 1.91892 A22 1.90372 -0.00015 0.00000 -0.00171 -0.00171 1.90201 A23 1.88482 0.00004 0.00000 -0.00004 -0.00004 1.88478 A24 1.89269 0.00024 0.00000 0.00211 0.00211 1.89480 A25 1.95476 0.00004 0.00000 0.00063 0.00063 1.95540 A26 1.90801 -0.00008 0.00000 -0.00066 -0.00066 1.90735 A27 2.14643 -0.00023 0.00000 -0.00095 -0.00095 2.14548 A28 2.10262 0.00021 0.00000 0.00081 0.00081 2.10343 A29 2.03412 0.00002 0.00000 0.00014 0.00014 2.03426 A30 1.91479 0.00044 0.00000 0.00308 0.00308 1.91786 A31 1.92909 -0.00000 0.00000 -0.00022 -0.00022 1.92887 A32 1.92470 -0.00010 0.00000 -0.00081 -0.00081 1.92389 A33 1.90091 -0.00019 0.00000 -0.00087 -0.00087 1.90004 A34 1.89792 -0.00013 0.00000 -0.00041 -0.00041 1.89751 A35 1.89592 -0.00002 0.00000 -0.00082 -0.00082 1.89510 A36 1.98406 -0.00027 0.00000 -0.00082 -0.00082 1.98324 A37 2.12271 -0.00006 0.00000 -0.00034 -0.00035 2.12237 A38 2.17619 0.00034 0.00000 0.00126 0.00125 2.17745 A39 2.08204 -0.00005 0.00000 -0.00022 -0.00022 2.08182 A40 2.04519 0.00005 0.00000 0.00020 0.00020 2.04539 A41 2.15592 0.00000 0.00000 0.00004 0.00004 2.15596 A42 2.13173 0.00000 0.00000 0.00010 0.00010 2.13183 A43 2.05084 0.00033 0.00000 0.00203 0.00203 2.05286 A44 2.10059 -0.00033 0.00000 -0.00211 -0.00211 2.09848 A45 2.00078 0.00009 0.00000 0.00043 0.00043 2.00121 A46 2.07047 0.00054 0.00000 0.00215 0.00215 2.07261 A47 2.21180 -0.00063 0.00000 -0.00254 -0.00254 2.20926 A48 2.05019 -0.00014 0.00000 -0.00067 -0.00067 2.04952 A49 2.11262 -0.00003 0.00000 -0.00029 -0.00029 2.11233 A50 2.12038 0.00017 0.00000 0.00096 0.00096 2.12134 A51 2.06878 -0.00020 0.00000 -0.00088 -0.00088 2.06790 A52 2.12448 -0.00007 0.00000 -0.00064 -0.00064 2.12384 A53 2.08992 0.00027 0.00000 0.00152 0.00152 2.09144 A54 1.92990 -0.00063 0.00000 -0.00264 -0.00264 1.92726 A55 2.13975 0.00020 0.00000 0.00062 0.00062 2.14037 A56 2.21353 0.00043 0.00000 0.00202 0.00202 2.21555 A57 1.92289 -0.00006 0.00000 -0.00065 -0.00065 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0.00006 0.00000 -0.01131 -0.01131 -2.97100 D47 1.21646 -0.00003 0.00000 -0.01230 -0.01230 1.20416 D48 -3.03477 -0.00006 0.00000 -0.03058 -0.03058 -3.06535 D49 0.10266 -0.00006 0.00000 -0.03083 -0.03083 0.07184 D50 1.18033 -0.00021 0.00000 -0.03192 -0.03192 1.14841 D51 -1.96542 -0.00021 0.00000 -0.03217 -0.03217 -1.99759 D52 -0.93125 -0.00006 0.00000 -0.03077 -0.03077 -0.96202 D53 2.20618 -0.00006 0.00000 -0.03102 -0.03102 2.17516 D54 1.11611 0.00010 0.00000 0.00386 0.00386 1.11998 D55 -0.98037 0.00006 0.00000 0.00310 0.00310 -0.97727 D56 -3.07704 0.00015 0.00000 0.00479 0.00479 -3.07225 D57 -1.04439 -0.00011 0.00000 -0.00123 -0.00123 -1.04562 D58 -3.14088 -0.00015 0.00000 -0.00198 -0.00198 3.14032 D59 1.04564 -0.00005 0.00000 -0.00030 -0.00030 1.04534 D60 -3.11923 0.00002 0.00000 0.00146 0.00146 -3.11777 D61 1.06746 -0.00003 0.00000 0.00071 0.00071 1.06817 D62 -1.02920 0.00007 0.00000 0.00239 0.00239 -1.02681 D63 1.88995 -0.00005 0.00000 0.00119 0.00119 1.89114 D64 -1.22756 -0.00011 0.00000 -0.00401 -0.00401 -1.23157 D65 -2.23578 0.00018 0.00000 0.00604 0.00605 -2.22973 D66 0.92990 0.00012 0.00000 0.00085 0.00085 0.93075 D67 -0.14384 -0.00002 0.00000 0.00206 0.00206 -0.14178 D68 3.02185 -0.00009 0.00000 -0.00314 -0.00314 3.01871 D69 -0.00090 -0.00006 0.00000 -0.00272 -0.00272 -0.00361 D70 3.13232 -0.00001 0.00000 -0.00061 -0.00061 3.13171 D71 -3.13848 -0.00006 0.00000 -0.00248 -0.00248 -3.14096 D72 -0.00526 -0.00001 0.00000 -0.00038 -0.00038 -0.00564 D73 -3.13499 0.00001 0.00000 0.00073 0.00073 -3.13426 D74 0.01421 -0.00003 0.00000 -0.00149 -0.00149 0.01272 D75 0.00271 0.00001 0.00000 0.00049 0.00049 0.00320 D76 -3.13128 -0.00004 0.00000 -0.00173 -0.00173 -3.13301 D77 3.13678 0.00005 0.00000 0.00233 0.00233 3.13911 D78 -0.00200 0.00004 0.00000 0.00177 0.00177 -0.00022 D79 0.00340 0.00001 0.00000 0.00027 0.00027 0.00367 D80 -3.13538 -0.00001 0.00000 -0.00029 -0.00029 -3.13567 D81 0.00150 -0.00001 0.00000 -0.00051 -0.00051 0.00099 D82 3.14157 -0.00001 0.00000 -0.00041 -0.00041 3.14116 D83 3.13527 0.00004 0.00000 0.00179 0.00179 3.13706 D84 -0.00784 0.00004 0.00000 0.00188 0.00188 -0.00596 D85 0.00451 -0.00004 0.00000 -0.00252 -0.00252 0.00199 D86 -3.12335 -0.00004 0.00000 -0.00221 -0.00221 -3.12556 D87 3.12730 0.00000 0.00000 0.00018 0.00017 3.12748 D88 -0.00056 0.00001 0.00000 0.00049 0.00049 -0.00007 D89 -2.95467 0.00001 0.00000 0.00085 0.00085 -2.95383 D90 0.19048 0.00002 0.00000 0.00090 0.00090 0.19138 D91 0.20639 -0.00003 0.00000 -0.00193 -0.00193 0.20445 D92 -2.93164 -0.00003 0.00000 -0.00188 -0.00188 -2.93352 D93 3.14147 0.00001 0.00000 0.00044 0.00044 -3.14128 D94 0.00119 -0.00001 0.00000 -0.00027 -0.00027 0.00092 D95 -0.00296 0.00002 0.00000 0.00100 0.00100 -0.00196 D96 3.13995 0.00001 0.00000 0.00029 0.00029 3.14024 D97 3.13938 -0.00001 0.00000 -0.00033 -0.00033 3.13906 D98 -0.00354 0.00001 0.00000 0.00039 0.00039 -0.00315 D99 -0.00072 -0.00001 0.00000 -0.00042 -0.00042 -0.00114 D100 3.13954 0.00001 0.00000 0.00030 0.00030 3.13984 D101 -3.12825 -0.00001 0.00000 -0.00043 -0.00043 -3.12868 D102 0.02918 -0.00003 0.00000 -0.00162 -0.00162 0.02756 D103 0.00978 -0.00001 0.00000 -0.00048 -0.00048 0.00931 D104 -3.11597 -0.00004 0.00000 -0.00167 -0.00167 -3.11764 D105 3.12959 0.00001 0.00000 0.00066 0.00066 3.13025 D106 -0.00941 0.00003 0.00000 0.00122 0.00122 -0.00819 D107 -0.00854 0.00001 0.00000 0.00071 0.00071 -0.00783 D108 3.13564 0.00003 0.00000 0.00128 0.00128 3.13692 D109 -0.00425 -0.00000 0.00000 -0.00009 -0.00009 -0.00434 D110 -3.13874 -0.00001 0.00000 -0.00048 -0.00048 -3.13922 D111 3.12168 0.00002 0.00000 0.00110 0.00110 3.12278 D112 -0.01281 0.00002 0.00000 0.00071 0.00071 -0.01210 D113 0.00180 -0.00001 0.00000 -0.00038 -0.00038 0.00142 D114 -3.13812 0.00000 0.00000 0.00015 0.00015 -3.13798 D115 3.14074 -0.00002 0.00000 -0.00095 -0.00095 3.13979 D116 0.00082 -0.00001 0.00000 -0.00042 -0.00042 0.00040 D117 -0.00264 0.00001 0.00000 0.00042 0.00042 -0.00221 D118 -3.14086 -0.00000 0.00000 -0.00016 -0.00016 -3.14103 D119 3.13192 0.00002 0.00000 0.00080 0.00080 3.13272 D120 -0.00630 0.00000 0.00000 0.00021 0.00021 -0.00609 D121 0.00386 -0.00000 0.00000 -0.00019 -0.00019 0.00367 D122 -3.14111 0.00001 0.00000 0.00040 0.00040 -3.14071 D123 -3.13939 -0.00001 0.00000 -0.00072 -0.00072 -3.14011 D124 -0.00117 -0.00000 0.00000 -0.00013 -0.00013 -0.00130 Item Value Threshold Converged? Maximum Force 0.001585 0.000002 NO RMS Force 0.000270 0.000001 NO Maximum Displacement 0.183797 0.000006 NO RMS Displacement 0.035902 0.000004 NO Predicted change in Energy=-5.831560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753993 -1.665926 2.635062 2 9 0 -3.560963 -1.014919 1.759043 3 9 0 -6.950561 -0.910143 -1.475117 4 8 0 -0.767616 0.252984 -1.208654 5 7 0 -2.104082 1.990308 0.752769 6 7 0 1.544428 -1.081769 0.268638 7 7 0 -1.803551 2.697325 -0.358149 8 7 0 -3.678306 3.502629 0.602771 9 7 0 8.574397 0.990155 -1.745359 10 6 0 -1.493788 -0.224668 -0.102759 11 6 0 -0.882030 -1.596115 0.311029 12 6 0 -1.362533 0.790987 1.060378 13 6 0 -2.969919 -0.421348 -0.461439 14 6 0 -0.814897 -2.551565 -0.881793 15 6 0 0.480155 -1.427568 0.921449 16 6 0 -3.932808 -0.801836 0.472766 17 6 0 -3.415224 -0.216354 -1.768491 18 6 0 2.644953 -0.978576 1.086834 19 6 0 -5.272715 -0.972248 0.164561 20 6 0 -4.749275 -0.376910 -2.129846 21 6 0 -3.229775 2.473935 1.301324 22 6 0 2.403986 -1.258727 2.409188 23 6 0 -5.659643 -0.752236 -1.151323 24 6 0 3.927222 -0.574083 0.497872 25 6 0 -2.777164 3.593175 -0.402476 26 6 0 5.130002 -0.660549 1.214367 27 6 0 3.952354 -0.083059 -0.816525 28 6 0 6.326346 -0.258349 0.642333 29 6 0 5.144044 0.320281 -1.398587 30 6 0 6.339086 0.236697 -0.670222 31 6 0 7.571202 0.651883 -1.263928 32 1 0 -1.546649 -2.012447 1.075913 33 1 0 -0.307153 1.046953 1.181273 34 1 0 -1.745021 0.390234 1.997797 35 1 0 -0.135596 -2.154637 -1.637338 36 1 0 -1.804996 -2.677664 -1.327895 37 1 0 -0.449829 -3.530909 -0.561579 38 1 0 -0.964153 1.206390 -1.283931 39 1 0 -2.679259 0.072117 -2.510977 40 1 0 -5.988091 -1.263958 0.924697 41 1 0 -5.087250 -0.215271 -3.147726 42 1 0 -3.671350 2.052335 2.193263 43 1 0 3.090545 -1.235982 3.244002 44 1 0 -2.827602 4.337425 -1.184995 45 1 0 5.136796 -1.058255 2.224598 46 1 0 3.019512 -0.022654 -1.367195 47 1 0 7.255108 -0.329002 1.199513 48 1 0 5.159264 0.702732 -2.414357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450850 0.000000 3 F 8.764983 4.686165 0.000000 4 O 4.557594 4.268207 6.297037 0.000000 5 N 5.007960 3.488048 6.071610 2.941364 0.000000 6 N 2.562418 5.318909 8.673810 3.051149 4.794129 7 N 5.876929 4.620796 6.383820 2.787709 1.350678 8 N 7.105592 4.664651 5.873485 4.723724 2.188102 9 N 9.348881 12.789375 15.643161 9.386410 11.012306 10 C 3.824318 2.892060 5.668299 1.406585 2.451633 11 C 2.842987 3.100196 6.363013 2.396183 3.814574 12 C 3.604960 2.929594 6.367780 2.406633 1.443222 13 C 5.000481 2.373225 4.136663 2.421403 2.835499 14 C 3.951461 4.108062 6.379081 2.823928 4.996239 15 C 1.751648 4.147587 7.824755 2.986391 4.288195 16 C 5.233381 1.355795 3.593440 3.736076 3.349434 17 C 6.234975 3.619729 3.614694 2.746548 3.597944 18 C 2.538738 6.242322 9.931876 4.293208 5.610634 19 C 6.550250 2.339720 2.346820 4.866501 4.377552 20 C 7.392690 4.116138 2.357683 4.135089 4.572771 21 C 5.898111 3.534302 5.744984 4.158706 1.342382 22 C 1.714440 6.005226 10.134934 5.043125 5.798502 23 C 7.503751 3.597734 1.340241 4.994565 4.877410 24 C 3.978578 7.606432 11.060370 5.063377 6.558789 25 C 7.025229 5.149858 6.232790 3.980587 2.087298 26 C 4.709418 8.715224 12.378838 6.441077 7.718296 27 C 4.964719 7.996990 10.954057 4.748138 6.591052 28 C 6.083038 9.978893 13.460486 7.349280 8.725868 29 C 6.283939 9.355775 12.157272 5.915093 7.742910 30 C 6.762998 10.270289 13.363301 7.127088 8.739974 31 C 8.188327 11.655113 14.607057 8.348536 9.973443 32 H 2.800710 2.349295 6.076602 3.310335 4.054282 33 H 3.255648 3.895178 7.417648 2.560110 2.074244 34 H 3.298328 2.308486 6.391382 3.354920 2.058946 35 H 4.391310 4.956561 6.929563 2.525839 5.173792 36 H 4.824631 3.921394 5.442669 3.111121 5.119432 37 H 3.891769 4.625434 7.068414 3.851953 5.911675 38 H 5.153710 4.575732 6.352428 0.976359 2.462136 39 H 6.425708 4.493564 4.503539 2.320158 3.829142 40 H 6.967253 2.578585 2.609720 5.840005 5.070042 41 H 8.346566 5.200517 2.598537 4.757994 5.383098 42 H 5.796923 3.099804 5.743388 4.821035 2.129600 43 H 2.452577 6.818837 11.099553 6.076889 6.602980 44 H 7.966234 6.152461 6.679816 4.574578 3.128478 45 H 4.443727 8.710318 12.641758 6.954758 7.993143 46 H 4.883746 7.352591 10.010077 3.800454 5.898939 47 H 6.790630 10.852232 14.466941 8.396551 9.652627 48 H 7.107291 9.818857 12.252812 6.064974 8.027749 6 7 8 9 10 6 N 0.000000 7 N 5.087571 0.000000 8 N 6.957391 2.255346 0.000000 9 N 7.600626 10.608515 12.726153 0.000000 10 C 3.178571 2.949444 4.377514 10.273377 0.000000 11 C 2.480735 4.441917 5.822496 10.017063 1.557670 12 C 3.547463 2.416783 3.595164 10.327362 1.549731 13 C 4.620443 3.331246 4.126977 11.700941 1.531762 14 C 3.008356 5.366795 6.859760 10.072158 2.546024 15 C 1.295538 4.885430 6.457646 8.858556 2.528324 16 C 5.488183 4.179508 4.313941 12.828153 2.571609 17 C 5.431113 3.616087 4.418476 12.050196 2.542961 18 C 1.375227 5.948900 7.765250 6.859703 4.371806 19 C 6.818817 5.076819 4.770607 14.115287 3.861428 20 C 6.772019 4.611629 4.864668 13.399139 3.838027 21 C 6.041729 2.199515 1.321880 12.280976 3.502507 22 C 2.313462 6.404051 7.932712 7.771210 4.750978 23 C 7.350070 5.234315 5.010631 14.352586 4.328067 24 C 2.447039 6.654070 8.629869 5.392139 5.465364 25 C 6.401691 1.323795 1.353063 11.723352 4.038911 26 C 3.732047 7.862714 9.761782 4.832045 6.767526 27 C 2.823670 6.408673 8.549768 4.835060 5.494541 28 C 4.866663 8.708168 10.688291 3.509070 7.855621 29 C 4.207448 7.416328 9.589923 3.512308 6.785054 30 C 5.060490 8.512027 10.612962 2.592342 7.866942 31 C 6.455719 9.637959 11.754264 1.163016 9.180996 32 H 3.327553 4.929958 5.931600 10.927524 2.142012 33 H 2.965251 2.707905 4.210662 9.351488 2.161911 34 H 3.997156 3.297965 3.920547 10.993703 2.203079 35 H 2.757947 5.287716 7.040848 9.260959 2.815032 36 H 4.039113 5.461769 6.740384 11.016305 2.759529 37 H 3.265671 6.376900 7.826201 10.162580 3.497370 38 H 3.733514 1.945391 4.024796 9.552152 1.929665 39 H 5.186255 3.506174 4.739403 11.316967 2.700544 40 H 7.563230 5.903205 5.306514 14.975857 4.725944 41 H 7.510095 5.200735 5.465724 13.786236 4.710084 42 H 6.382094 3.227133 2.152455 12.907335 3.898491 43 H 3.356643 7.238686 8.674554 7.740933 5.765386 44 H 7.113042 2.102923 2.148649 11.896378 4.874730 45 H 4.090409 8.303215 10.056739 5.636811 7.076447 46 H 2.444084 5.628356 7.821070 5.659111 4.691427 47 H 5.834813 9.676996 11.600734 3.486112 8.845901 48 H 4.842515 7.529090 9.749109 3.491891 7.103989 11 12 13 14 15 11 C 0.000000 12 C 2.547678 0.000000 13 C 2.517154 2.523760 0.000000 14 C 1.529776 3.904432 3.059190 0.000000 15 C 1.502188 2.887350 3.850697 2.488415 0.000000 16 C 3.156625 3.080371 1.394513 3.823317 4.479632 17 C 3.556011 3.637413 1.395960 3.605710 4.886389 18 C 3.663720 4.380867 5.851020 4.280228 2.217047 19 C 4.437204 4.381895 2.449130 4.843681 5.820284 20 C 4.732854 4.797033 2.439604 4.665414 6.145016 21 C 4.801864 2.525264 3.399635 5.987761 5.397186 22 C 3.913311 4.495251 6.149841 4.781547 2.437827 23 C 5.067168 5.073294 2.796435 5.175114 6.515334 24 C 4.920200 5.491934 6.965210 5.319925 3.576329 25 C 5.570399 3.463145 4.019579 6.468235 6.129499 26 C 6.151084 6.654599 8.274917 6.581159 4.721779 27 C 5.189604 5.703924 6.939624 5.368842 4.109067 28 C 7.338942 7.771405 9.362981 7.653701 5.968495 29 C 6.550491 6.971630 8.201503 6.635024 5.494489 30 C 7.514424 7.913100 9.334569 7.681057 6.295258 31 C 8.887695 9.232192 10.625960 8.985252 7.706033 32 H 1.095490 2.809516 2.630730 2.158408 2.115154 33 H 2.841411 1.092686 3.456114 4.178921 2.609716 34 H 2.745091 1.088878 2.864766 4.220350 3.068279 35 H 2.159917 4.178486 3.524262 1.090802 2.730415 36 H 2.169720 4.234520 2.683050 1.093254 3.441541 37 H 2.166026 4.705588 4.003780 1.093127 2.736473 38 H 3.225628 2.413928 2.710926 3.782357 3.726589 39 H 3.738548 3.873644 2.128050 3.607463 4.900255 40 H 5.153520 5.063298 3.426475 5.628790 6.470315 41 H 5.617259 5.709134 3.426617 5.370822 7.001704 42 H 4.963295 2.864448 3.695748 6.229863 5.564372 43 H 4.951100 5.357866 7.150045 5.831417 3.499300 44 H 6.421078 4.445824 4.815569 7.183391 6.972339 45 H 6.338558 6.856850 8.563835 6.877666 4.849629 46 H 4.529266 5.075179 6.070637 4.618841 3.695946 47 H 8.282994 8.691229 10.359462 8.625346 6.869072 48 H 7.014960 7.390224 8.435702 6.973507 6.128609 16 17 18 19 20 16 C 0.000000 17 C 2.373587 0.000000 18 C 6.608726 6.742375 0.000000 19 C 1.385417 2.785379 7.971204 0.000000 20 C 2.760574 1.391419 8.086015 2.427492 0.000000 21 C 3.451295 4.086050 6.817497 4.164374 4.712655 22 C 6.641795 7.238974 1.373014 8.003259 8.517603 23 C 2.371094 2.388615 8.603889 1.389126 1.388217 24 C 7.863369 7.692587 1.467891 9.214580 9.067821 25 C 4.627924 4.097026 7.246951 5.233774 4.757584 26 C 9.094200 9.061768 2.508560 10.460200 10.433807 27 C 8.022138 7.430022 2.476697 9.319608 8.805084 28 C 10.274939 10.035538 3.777428 11.630827 11.417898 29 C 9.335435 8.584048 3.756302 10.612395 9.944776 30 C 10.387337 9.826394 4.267406 11.704372 11.200837 31 C 11.724830 11.032225 5.696701 13.024768 12.393642 32 H 2.742831 3.848136 4.317237 3.974436 4.817539 33 H 4.131026 4.467343 3.581427 5.455977 5.720432 34 H 2.921159 4.164428 4.687789 4.202588 5.162508 35 H 4.549883 3.811838 4.066409 5.570896 4.968794 36 H 3.359865 2.974056 5.340399 4.142577 3.821697 37 H 4.544100 4.608305 4.336975 5.507654 5.558093 38 H 3.991475 2.875196 4.839448 5.040664 4.189219 39 H 3.352298 1.084503 6.511178 3.869782 2.152174 40 H 2.154527 3.869157 8.639281 1.083820 3.413466 41 H 3.845096 2.167479 8.848791 3.402743 1.084636 42 H 3.342868 4.572531 7.092693 3.978455 5.074685 43 H 7.562786 8.275855 2.217698 8.916089 9.543533 44 H 5.511957 4.628464 7.960524 5.999376 5.177889 45 H 9.240800 9.475791 2.740463 10.611742 10.824039 46 H 7.233764 6.450146 2.660139 8.485814 7.814165 47 H 11.221461 11.075997 4.657056 12.586947 12.457613 48 H 9.657380 8.647758 4.626759 10.875779 9.971245 21 22 23 24 25 21 C 0.000000 22 C 6.848313 0.000000 23 C 4.725242 8.829263 0.000000 24 C 7.820394 2.538132 9.729315 0.000000 25 C 2.088178 7.634835 5.268022 7.945153 0.000000 26 C 8.928518 3.035882 11.046327 1.402683 9.123136 27 C 7.912426 3.766280 9.641078 1.403345 7.679358 28 C 9.960878 4.416723 12.129512 2.424119 9.939806 29 C 9.058068 4.949781 10.859608 2.424273 8.628418 30 C 10.022740 5.215752 12.049023 2.799803 9.718211 31 C 11.249955 6.621354 13.305619 4.229128 10.792681 32 H 4.797014 4.237125 4.844113 5.689138 5.926448 33 H 3.254598 3.764865 6.109602 4.585273 3.884901 34 H 2.651675 4.483589 5.152327 5.945925 4.133456 35 H 6.295503 4.860710 5.719969 4.854252 6.445161 36 H 5.956656 5.804713 4.312396 6.373131 6.412872 37 H 6.874347 4.704522 5.933884 5.387377 7.496290 38 H 3.663776 5.573176 5.089345 5.501860 3.124213 39 H 4.539321 7.198510 3.378004 7.288096 4.105266 40 H 4.660686 8.522364 2.163238 9.948444 5.971866 41 H 5.520515 9.385452 2.145132 9.730357 5.232319 42 H 1.080875 6.922388 4.796373 8.216491 3.148272 43 H 7.581816 1.081109 9.804015 2.946077 8.428972 44 H 3.133069 8.461949 5.824624 8.519543 1.081106 45 H 9.128435 2.746364 11.316077 2.163117 9.548198 46 H 7.239305 4.020922 8.712441 2.146273 6.899735 47 H 10.853552 5.085379 13.133787 3.409866 10.890193 48 H 9.344486 5.891134 10.989129 3.410171 8.682696 26 27 28 29 30 26 C 0.000000 27 C 2.417617 0.000000 28 C 1.385722 2.791922 0.000000 29 C 2.791012 1.386219 2.428580 0.000000 30 C 2.412179 2.412496 1.402866 1.402008 0.000000 31 C 3.718047 3.719727 2.451941 2.453403 1.429327 32 H 6.813551 6.127226 8.077679 7.505341 8.384059 33 H 5.699063 4.838546 6.782151 6.074478 6.946729 34 H 6.998846 6.372166 8.210049 7.681115 8.514381 35 H 6.171794 4.655803 7.109817 5.835822 6.969598 36 H 7.656765 6.335657 8.709397 7.568475 8.674797 37 H 6.521309 5.597490 7.620735 6.842782 7.765052 38 H 6.845852 5.104233 7.681623 6.173201 7.392851 39 H 8.683291 6.846425 9.547433 7.905888 9.205759 40 H 11.138223 10.160651 12.358654 11.481807 12.520184 41 H 11.118380 9.336296 12.026495 10.393541 11.700575 42 H 9.261845 8.469923 10.377792 9.675359 10.569054 43 H 2.934268 4.308112 4.265543 5.309656 5.295560 44 H 9.698461 8.102114 10.404567 8.929177 10.055303 45 H 1.085718 3.406221 2.135051 3.876581 3.391516 46 H 3.394929 1.084934 3.876713 2.152261 3.401853 47 H 2.150864 3.877251 1.085376 3.410026 2.157550 48 H 3.876471 2.151085 3.410148 1.085490 2.156658 31 32 33 34 35 31 C 0.000000 32 H 9.783083 0.000000 33 H 8.258545 3.302632 0.000000 34 H 9.874174 2.581104 1.779173 0.000000 35 H 8.210403 3.061538 4.268979 4.720257 0.000000 36 H 9.950028 2.507499 4.734155 4.525022 1.776572 37 H 9.073367 2.487995 4.900481 4.858322 1.774859 38 H 8.553371 4.033494 2.556227 3.470678 3.479643 39 H 10.342302 4.300464 4.495542 4.615523 3.491690 40 H 13.867766 4.506607 6.138338 4.678840 6.450506 41 H 12.827200 5.796967 6.571360 6.165513 5.528228 42 H 11.845185 4.720729 3.654140 2.551770 6.698782 43 H 6.630366 5.177556 4.583776 5.251695 5.922786 44 H 11.032886 6.861008 4.772745 5.184831 7.042613 45 H 4.584835 6.848241 5.929335 7.036261 6.626818 46 H 4.602559 5.547781 4.324979 5.847600 3.817464 47 H 2.670317 8.962153 7.686441 9.064042 8.124233 48 H 2.672736 8.032649 6.552004 8.199629 6.066618 36 37 38 39 40 36 H 0.000000 37 H 1.775315 0.000000 38 H 3.974270 4.819578 0.000000 39 H 3.118543 4.663936 2.394537 0.000000 40 H 4.956917 6.166070 6.018356 4.953516 0.000000 41 H 4.488692 6.259975 4.742867 2.507282 4.300685 42 H 6.185040 7.009990 4.487250 5.199556 4.239616 43 H 6.851789 5.681847 6.550416 8.253578 9.370250 44 H 7.090671 8.243369 3.644943 4.469127 6.768677 45 H 7.964369 6.714699 7.393239 9.208373 11.202463 46 H 5.506950 4.999320 4.169781 5.813192 9.377127 47 H 9.694817 8.527585 8.722452 10.612270 13.279005 48 H 7.817186 7.267629 6.247222 7.864442 11.801724 41 42 43 44 45 41 H 0.000000 42 H 5.972686 0.000000 43 H 10.429400 7.592122 0.000000 44 H 5.448428 4.164874 9.257611 0.000000 45 H 11.580312 9.341317 2.293015 10.206387 0.000000 46 H 8.302228 7.858121 4.768685 7.296042 4.296084 47 H 13.086070 11.227011 4.727169 11.363206 2.463707 48 H 10.313662 10.051435 6.328921 8.860720 4.962004 46 47 48 46 H 0.000000 47 H 4.962067 0.000000 48 H 2.490236 4.303149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843101 0.0633062 0.0604361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.7312208697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.6769655009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.004538 -0.004360 -0.005467 Rot= 1.000000 0.000485 0.000083 -0.000294 Ang= 0.07 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 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1348 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2804 2464. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25214659 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000044049 -0.000052936 -0.000103955 2 9 -0.000047621 0.000448159 -0.000160459 3 9 -0.000340747 -0.000054133 -0.000084084 4 8 0.000262093 -0.000514440 -0.000091996 5 7 -0.000085495 0.000382413 -0.000249603 6 7 0.000345809 0.000153538 -0.000196473 7 7 0.000096341 -0.000272710 -0.000245917 8 7 -0.000585698 0.000598466 0.000099238 9 7 0.000047160 0.000014429 -0.000040010 10 6 -0.000062531 -0.000447136 -0.000049730 11 6 -0.000056657 0.000092566 0.000132986 12 6 0.000235105 -0.000312237 -0.000217812 13 6 -0.000085442 0.000211772 -0.000057588 14 6 0.000124237 0.000174182 0.000074219 15 6 -0.000131461 0.000156198 0.000187632 16 6 0.000154962 -0.000022417 0.000466675 17 6 0.000121355 0.000259165 0.000285748 18 6 -0.000131154 -0.000202956 -0.000226328 19 6 -0.000229529 -0.000025204 -0.000125075 20 6 -0.000247158 0.000015519 -0.000037159 21 6 0.000283727 -0.000071607 -0.000709583 22 6 -0.000093982 0.000068610 0.000107900 23 6 0.000553872 0.000103096 0.000152890 24 6 -0.000155235 0.000067036 -0.000142882 25 6 -0.000143368 -0.000551543 0.000891225 26 6 -0.000060911 -0.000017264 0.000004348 27 6 -0.000099408 -0.000189051 0.000392980 28 6 0.000126634 0.000070536 -0.000127963 29 6 0.000155059 0.000074197 -0.000111398 30 6 -0.000067471 -0.000048428 0.000110363 31 6 0.000006995 -0.000003832 0.000015320 32 1 0.000221481 -0.000028434 -0.000199103 33 1 0.000004612 -0.000006309 0.000069219 34 1 -0.000305748 -0.000197944 0.000130632 35 1 0.000036442 -0.000003767 -0.000124064 36 1 0.000045731 -0.000016260 0.000003618 37 1 0.000053699 -0.000005922 -0.000022635 38 1 0.000295136 0.000287024 0.000261338 39 1 -0.000189697 -0.000228919 -0.000147274 40 1 0.000030239 -0.000024355 -0.000008175 41 1 0.000053675 -0.000000875 0.000026332 42 1 -0.000032588 0.000152855 0.000000527 43 1 -0.000092682 0.000016040 0.000021011 44 1 -0.000014504 -0.000051978 0.000080165 45 1 0.000026197 0.000016392 -0.000031618 46 1 -0.000024335 0.000016210 -0.000037048 47 1 -0.000028420 -0.000003200 -0.000014900 48 1 -0.000012764 -0.000024548 0.000048466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891225 RMS 0.000209710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100792 RMS 0.000209940 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= 5.60D-06 DEPred=-5.83D-05 R=-9.60D-02 Trust test=-9.60D-02 RLast= 1.22D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00223 0.00250 0.00375 0.00601 0.00747 Eigenvalues --- 0.01132 0.01194 0.01253 0.01395 0.01683 Eigenvalues --- 0.01693 0.01694 0.01741 0.01785 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02171 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02258 0.02271 0.02367 0.02406 Eigenvalues --- 0.02488 0.02544 0.02561 0.03886 0.04599 Eigenvalues --- 0.04793 0.05037 0.05438 0.05634 0.05700 Eigenvalues --- 0.05772 0.06329 0.06960 0.09133 0.12534 Eigenvalues --- 0.14529 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16775 Eigenvalues --- 0.16822 0.17878 0.18106 0.21804 0.21993 Eigenvalues --- 0.22364 0.22445 0.23249 0.23613 0.23788 Eigenvalues --- 0.23887 0.23977 0.24571 0.24652 0.24723 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26674 0.27293 0.28367 0.29271 Eigenvalues --- 0.29467 0.29686 0.32243 0.33198 0.34107 Eigenvalues --- 0.34431 0.34445 0.34486 0.34724 0.35012 Eigenvalues --- 0.35266 0.35337 0.35347 0.35372 0.35446 Eigenvalues --- 0.35458 0.35549 0.35878 0.35883 0.35899 Eigenvalues --- 0.36046 0.39160 0.40970 0.41514 0.42268 Eigenvalues --- 0.42768 0.42984 0.44106 0.45214 0.45305 Eigenvalues --- 0.46545 0.46658 0.47054 0.47403 0.47477 Eigenvalues --- 0.47595 0.47870 0.48043 0.49059 0.51910 Eigenvalues --- 0.52119 0.53264 0.55219 0.56256 0.58222 Eigenvalues --- 0.60843 0.65328 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.11180948D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38474 0.61526 Iteration 1 RMS(Cart)= 0.02723202 RMS(Int)= 0.00020007 Iteration 2 RMS(Cart)= 0.00034979 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31013 -0.00013 0.00069 -0.00135 -0.00066 3.30947 R2 3.23982 -0.00016 0.00073 -0.00145 -0.00072 3.23910 R3 2.56208 -0.00024 0.00076 -0.00147 -0.00071 2.56137 R4 2.53269 0.00035 -0.00113 0.00218 0.00105 2.53374 R5 2.65806 0.00008 -0.00137 0.00237 0.00100 2.65906 R6 1.84505 0.00020 0.00001 0.00017 0.00018 1.84523 R7 2.55241 -0.00042 -0.00076 0.00091 0.00015 2.55256 R8 2.72729 0.00043 -0.00028 0.00099 0.00071 2.72801 R9 2.53674 0.00011 0.00110 -0.00174 -0.00064 2.53610 R10 2.44821 0.00020 -0.00093 0.00169 0.00076 2.44897 R11 2.59880 -0.00020 -0.00089 0.00129 0.00040 2.59920 R12 2.50161 0.00021 0.00039 -0.00048 -0.00009 2.50152 R13 2.49799 -0.00014 -0.00164 0.00261 0.00097 2.49896 R14 2.55692 -0.00027 -0.00088 0.00123 0.00034 2.55726 R15 2.19778 0.00006 -0.00024 0.00042 0.00018 2.19796 R16 2.94357 -0.00025 -0.00059 0.00054 -0.00005 2.94352 R17 2.92857 -0.00038 -0.00048 0.00013 -0.00034 2.92822 R18 2.89461 0.00006 -0.00012 0.00029 0.00017 2.89478 R19 2.89086 -0.00003 -0.00027 0.00041 0.00014 2.89099 R20 2.83872 -0.00017 -0.00056 0.00068 0.00012 2.83884 R21 2.07018 -0.00026 0.00044 -0.00111 -0.00066 2.06951 R22 2.06488 0.00001 0.00017 -0.00027 -0.00010 2.06478 R23 2.05768 0.00029 0.00033 -0.00015 0.00018 2.05786 R24 2.63525 0.00006 -0.00023 0.00045 0.00022 2.63547 R25 2.63798 -0.00002 -0.00041 0.00067 0.00026 2.63824 R26 2.06132 0.00011 0.00002 0.00012 0.00014 2.06145 R27 2.06595 -0.00004 0.00007 -0.00018 -0.00011 2.06584 R28 2.06571 0.00002 0.00009 -0.00013 -0.00004 2.06567 R29 2.61806 0.00009 -0.00008 0.00022 0.00015 2.61820 R30 2.62940 0.00010 -0.00016 0.00036 0.00020 2.62960 R31 2.04941 -0.00009 0.00008 -0.00025 -0.00017 2.04924 R32 2.59462 0.00013 0.00008 -0.00002 0.00006 2.59468 R33 2.77391 -0.00011 -0.00029 0.00034 0.00005 2.77396 R34 2.62507 -0.00013 -0.00004 -0.00007 -0.00011 2.62496 R35 2.04812 -0.00002 -0.00011 0.00016 0.00005 2.04817 R36 2.62335 -0.00010 -0.00010 0.00005 -0.00004 2.62331 R37 2.04967 -0.00004 -0.00010 0.00011 0.00001 2.04968 R38 2.04256 -0.00005 0.00003 -0.00011 -0.00008 2.04248 R39 2.04300 -0.00004 -0.00019 0.00025 0.00007 2.04307 R40 2.65069 0.00004 -0.00066 0.00114 0.00048 2.65117 R41 2.65194 -0.00029 -0.00083 0.00108 0.00025 2.65218 R42 2.04299 -0.00009 -0.00019 0.00019 0.00000 2.04300 R43 2.61864 0.00011 0.00009 -0.00004 0.00005 2.61869 R44 2.05171 -0.00003 0.00029 -0.00053 -0.00024 2.05147 R45 2.61957 0.00015 0.00021 -0.00020 0.00001 2.61959 R46 2.05023 0.00004 0.00033 -0.00050 -0.00017 2.05006 R47 2.65103 -0.00013 -0.00061 0.00089 0.00028 2.65131 R48 2.05106 -0.00003 0.00004 -0.00012 -0.00007 2.05099 R49 2.64941 -0.00004 -0.00040 0.00063 0.00023 2.64964 R50 2.05128 -0.00005 0.00002 -0.00011 -0.00009 2.05119 R51 2.70104 0.00006 0.00059 -0.00092 -0.00033 2.70071 A1 1.56004 -0.00005 -0.00093 0.00144 0.00052 1.56056 A2 1.86324 -0.00003 -0.00025 0.00033 0.00009 1.86333 A3 2.08975 0.00038 -0.00025 0.00109 0.00084 2.09059 A4 1.91145 -0.00011 -0.00057 0.00067 0.00010 1.91155 A5 2.26942 -0.00028 0.00058 -0.00157 -0.00099 2.26843 A6 1.95804 -0.00019 0.00028 -0.00082 -0.00054 1.95750 A7 1.79070 -0.00038 -0.00144 0.00165 0.00021 1.79091 A8 1.79128 -0.00075 -0.00202 0.00181 -0.00021 1.79107 A9 1.88082 -0.00074 -0.00146 0.00071 -0.00075 1.88007 A10 1.90056 0.00038 -0.00048 0.00141 0.00093 1.90148 A11 1.93587 0.00050 0.00114 0.00067 0.00181 1.93767 A12 1.92238 0.00024 0.00035 -0.00077 -0.00041 1.92196 A13 1.90459 0.00073 0.00045 0.00164 0.00210 1.90668 A14 1.91933 -0.00110 -0.00003 -0.00358 -0.00361 1.91572 A15 1.93907 0.00004 -0.00113 0.00178 0.00065 1.93972 A16 1.94475 -0.00014 -0.00139 0.00145 0.00006 1.94481 A17 1.85648 0.00011 0.00073 -0.00015 0.00058 1.85706 A18 1.92531 -0.00002 -0.00078 0.00072 -0.00005 1.92525 A19 1.91100 0.00003 0.00203 -0.00268 -0.00065 1.91036 A20 1.88500 -0.00001 0.00071 -0.00134 -0.00063 1.88437 A21 1.91892 -0.00012 0.00027 -0.00084 -0.00058 1.91834 A22 1.90201 0.00022 0.00105 -0.00008 0.00097 1.90298 A23 1.88478 -0.00012 0.00003 -0.00157 -0.00155 1.88323 A24 1.89480 0.00007 -0.00130 0.00314 0.00184 1.89664 A25 1.95540 -0.00008 -0.00039 -0.00050 -0.00089 1.95451 A26 1.90735 0.00004 0.00041 -0.00017 0.00024 1.90759 A27 2.14548 -0.00070 0.00058 -0.00234 -0.00176 2.14372 A28 2.10343 0.00072 -0.00050 0.00218 0.00168 2.10511 A29 2.03426 -0.00002 -0.00009 0.00014 0.00005 2.03432 A30 1.91786 0.00009 -0.00189 0.00340 0.00151 1.91937 A31 1.92887 0.00002 0.00014 -0.00015 -0.00002 1.92885 A32 1.92389 0.00001 0.00050 -0.00082 -0.00032 1.92357 A33 1.90004 -0.00005 0.00053 -0.00104 -0.00051 1.89953 A34 1.89751 -0.00005 0.00025 -0.00060 -0.00035 1.89716 A35 1.89510 -0.00001 0.00050 -0.00085 -0.00034 1.89476 A36 1.98324 0.00014 0.00051 -0.00056 -0.00005 1.98319 A37 2.12237 -0.00021 0.00021 -0.00076 -0.00054 2.12182 A38 2.17745 0.00007 -0.00077 0.00141 0.00064 2.17808 A39 2.08182 -0.00013 0.00014 -0.00050 -0.00036 2.08146 A40 2.04539 0.00011 -0.00012 0.00038 0.00026 2.04565 A41 2.15596 0.00002 -0.00002 0.00010 0.00008 2.15603 A42 2.13183 -0.00005 -0.00006 0.00001 -0.00005 2.13178 A43 2.05286 0.00026 -0.00125 0.00283 0.00158 2.05444 A44 2.09848 -0.00022 0.00130 -0.00284 -0.00154 2.09694 A45 2.00121 0.00009 -0.00027 0.00059 0.00033 2.00153 A46 2.07261 -0.00015 -0.00132 0.00191 0.00059 2.07320 A47 2.20926 0.00006 0.00156 -0.00248 -0.00092 2.20834 A48 2.04952 -0.00006 0.00041 -0.00081 -0.00040 2.04911 A49 2.11233 0.00001 0.00018 -0.00029 -0.00011 2.11222 A50 2.12134 0.00005 -0.00059 0.00110 0.00051 2.12184 A51 2.06790 0.00002 0.00054 -0.00087 -0.00033 2.06757 A52 2.12384 -0.00005 0.00039 -0.00081 -0.00041 2.12343 A53 2.09144 0.00003 -0.00094 0.00167 0.00074 2.09218 A54 1.92726 0.00053 0.00163 -0.00161 0.00001 1.92727 A55 2.14037 -0.00013 -0.00038 0.00047 0.00009 2.14046 A56 2.21555 -0.00040 -0.00125 0.00113 -0.00011 2.21544 A57 1.92224 0.00002 0.00040 -0.00065 -0.00025 1.92199 A58 2.11115 -0.00009 0.00021 -0.00059 -0.00038 2.11077 A59 2.24971 0.00007 -0.00061 0.00126 0.00064 2.25035 A60 2.06972 -0.00004 0.00029 -0.00056 -0.00027 2.06946 A61 2.08657 -0.00003 0.00049 -0.00088 -0.00039 2.08619 A62 2.12689 0.00008 -0.00078 0.00144 0.00065 2.12754 A63 2.12600 0.00017 0.00138 -0.00198 -0.00059 2.12541 A64 2.08043 -0.00012 -0.00126 0.00188 0.00062 2.08105 A65 2.07675 -0.00005 -0.00012 0.00010 -0.00002 2.07672 A66 2.00387 0.00070 0.00237 -0.00250 -0.00013 2.00374 A67 2.12283 -0.00033 -0.00089 0.00084 -0.00005 2.12278 A68 2.15645 -0.00038 -0.00148 0.00166 0.00019 2.15664 A69 2.10778 0.00003 0.00013 -0.00015 -0.00003 2.10775 A70 2.09813 0.00001 -0.00054 0.00095 0.00041 2.09854 A71 2.07718 -0.00004 0.00040 -0.00078 -0.00038 2.07680 A72 2.10654 0.00006 -0.00048 0.00089 0.00042 2.10696 A73 2.07085 -0.00000 -0.00136 0.00229 0.00093 2.07178 A74 2.10579 -0.00005 0.00184 -0.00318 -0.00135 2.10444 A75 2.09035 -0.00001 0.00064 -0.00106 -0.00043 2.08992 A76 2.10360 -0.00000 0.00076 -0.00128 -0.00052 2.10308 A77 2.08921 0.00001 -0.00140 0.00235 0.00095 2.09016 A78 2.09125 0.00000 0.00118 -0.00197 -0.00079 2.09047 A79 2.10307 -0.00001 0.00023 -0.00042 -0.00019 2.10288 A80 2.08886 0.00001 -0.00141 0.00238 0.00098 2.08984 A81 2.09367 -0.00003 -0.00135 0.00220 0.00085 2.09451 A82 2.09320 0.00003 0.00045 -0.00071 -0.00026 2.09294 A83 2.09631 0.00001 0.00090 -0.00149 -0.00059 2.09572 A84 3.14022 0.00003 0.00009 0.00068 0.00077 3.14099 A85 3.14064 0.00001 0.00012 0.00015 0.00027 3.14091 D1 0.00442 0.00004 0.00064 0.00033 0.00097 0.00539 D2 -3.12023 0.00001 0.00352 -0.00556 -0.00204 -3.12228 D3 -0.00342 -0.00007 -0.00119 0.00009 -0.00111 -0.00453 D4 3.12542 -0.00003 -0.00102 0.00078 -0.00024 3.12518 D5 -2.84223 0.00048 0.00822 -0.00460 0.00362 -2.83860 D6 -0.75720 0.00055 0.00754 -0.00432 0.00322 -0.75399 D7 1.35722 -0.00025 0.00791 -0.00743 0.00048 1.35770 D8 3.00220 0.00000 0.00040 0.00006 0.00046 3.00266 D9 0.01368 0.00009 0.00176 -0.00091 0.00086 0.01454 D10 -1.02373 -0.00003 0.00206 -0.00135 0.00070 -1.02303 D11 1.05107 0.00012 0.00127 0.00192 0.00319 1.05426 D12 3.12120 0.00022 0.00235 0.00078 0.00314 3.12433 D13 1.92905 -0.00010 0.00023 0.00014 0.00037 1.92943 D14 -2.27932 0.00005 -0.00055 0.00341 0.00286 -2.27647 D15 -0.20920 0.00015 0.00053 0.00227 0.00280 -0.20639 D16 -0.02098 -0.00011 -0.00195 0.00088 -0.00107 -0.02205 D17 3.12442 0.00002 -0.00203 0.00341 0.00138 3.12580 D18 -2.98879 -0.00009 -0.00029 -0.00056 -0.00085 -2.98964 D19 0.15661 0.00004 -0.00037 0.00198 0.00161 0.15822 D20 -0.00408 -0.00000 0.00012 -0.00065 -0.00053 -0.00461 D21 3.11996 0.00003 -0.00286 0.00543 0.00258 3.12253 D22 0.00136 -0.00005 -0.00109 0.00074 -0.00036 0.00100 D23 -3.12548 -0.00001 0.00039 -0.00053 -0.00014 -3.12562 D24 -0.00239 -0.00005 -0.00112 0.00073 -0.00039 -0.00278 D25 3.13104 -0.00003 -0.00106 0.00110 0.00004 3.13108 D26 0.01803 0.00007 0.00115 -0.00038 0.00077 0.01880 D27 -3.12757 -0.00007 0.00124 -0.00305 -0.00182 -3.12939 D28 -0.00966 -0.00001 0.00002 -0.00024 -0.00022 -0.00988 D29 3.14028 -0.00003 -0.00004 -0.00061 -0.00066 3.13962 D30 -0.92679 0.00002 0.01778 -0.01177 0.00601 -0.92077 D31 1.22772 -0.00008 0.01496 -0.00850 0.00646 1.23418 D32 -3.00522 -0.00010 0.01551 -0.00942 0.00608 -2.99914 D33 -2.99789 -0.00014 0.01903 -0.01345 0.00558 -2.99232 D34 -0.84339 -0.00024 0.01621 -0.01019 0.00603 -0.83736 D35 1.20686 -0.00026 0.01676 -0.01111 0.00565 1.21251 D36 1.17673 0.00061 0.01855 -0.00959 0.00896 1.18568 D37 -2.95195 0.00051 0.01574 -0.00633 0.00940 -2.94255 D38 -0.90170 0.00049 0.01628 -0.00725 0.00903 -0.89268 D39 1.23273 0.00051 0.00869 0.00943 0.01813 1.25086 D40 -0.84649 0.00028 0.00804 0.00813 0.01617 -0.83032 D41 -2.95451 0.00023 0.00865 0.00655 0.01520 -2.93931 D42 -2.99148 -0.00001 0.00684 0.01069 0.01752 -2.97396 D43 1.21248 -0.00025 0.00618 0.00939 0.01557 1.22805 D44 -0.89554 -0.00030 0.00679 0.00781 0.01460 -0.88094 D45 -0.89178 0.00034 0.00761 0.00996 0.01756 -0.87421 D46 -2.97100 0.00010 0.00696 0.00866 0.01561 -2.95539 D47 1.20416 0.00005 0.00757 0.00707 0.01464 1.21880 D48 -3.06535 0.00032 0.01882 0.01455 0.03336 -3.03199 D49 0.07184 0.00016 0.01897 0.00877 0.02774 0.09958 D50 1.14841 0.00047 0.01964 0.01225 0.03188 1.18029 D51 -1.99759 0.00031 0.01979 0.00647 0.02627 -1.97133 D52 -0.96202 0.00040 0.01893 0.01438 0.03331 -0.92871 D53 2.17516 0.00024 0.01909 0.00861 0.02770 2.20286 D54 1.11998 -0.00013 -0.00238 0.00065 -0.00172 1.11825 D55 -0.97727 -0.00013 -0.00191 -0.00014 -0.00205 -0.97932 D56 -3.07225 -0.00014 -0.00295 0.00154 -0.00140 -3.07365 D57 -1.04562 0.00004 0.00075 -0.00298 -0.00222 -1.04784 D58 3.14032 0.00004 0.00122 -0.00377 -0.00255 3.13777 D59 1.04534 0.00003 0.00018 -0.00209 -0.00191 1.04344 D60 -3.11777 0.00004 -0.00090 -0.00012 -0.00102 -3.11879 D61 1.06817 0.00004 -0.00043 -0.00091 -0.00134 1.06683 D62 -1.02681 0.00004 -0.00147 0.00077 -0.00070 -1.02751 D63 1.89114 0.00003 -0.00073 0.00057 -0.00017 1.89097 D64 -1.23157 -0.00001 0.00247 -0.00599 -0.00352 -1.23509 D65 -2.22973 -0.00004 -0.00372 0.00440 0.00068 -2.22906 D66 0.93075 -0.00007 -0.00052 -0.00215 -0.00267 0.92808 D67 -0.14178 -0.00002 -0.00127 0.00074 -0.00053 -0.14230 D68 3.01871 -0.00006 0.00193 -0.00581 -0.00388 3.01483 D69 -0.00361 0.00016 0.00167 -0.00064 0.00103 -0.00258 D70 3.13171 -0.00007 0.00038 -0.00315 -0.00277 3.12894 D71 -3.14096 0.00031 0.00153 0.00491 0.00643 -3.13453 D72 -0.00564 0.00009 0.00023 0.00240 0.00263 -0.00301 D73 -3.13426 0.00006 -0.00045 0.00308 0.00264 -3.13162 D74 0.01272 0.00019 0.00092 0.00375 0.00468 0.01740 D75 0.00320 -0.00009 -0.00030 -0.00234 -0.00264 0.00056 D76 -3.13301 0.00004 0.00106 -0.00167 -0.00060 -3.13361 D77 3.13911 -0.00025 -0.00143 -0.00321 -0.00465 3.13446 D78 -0.00022 -0.00020 -0.00109 -0.00260 -0.00369 -0.00391 D79 0.00367 -0.00003 -0.00017 -0.00075 -0.00091 0.00275 D80 -3.13567 0.00002 0.00018 -0.00013 0.00004 -3.13562 D81 0.00099 0.00004 0.00031 0.00067 0.00098 0.00197 D82 3.14116 0.00006 0.00025 0.00114 0.00139 -3.14064 D83 3.13706 -0.00009 -0.00110 -0.00000 -0.00110 3.13596 D84 -0.00596 -0.00007 -0.00116 0.00047 -0.00068 -0.00665 D85 0.00199 0.00008 0.00155 -0.00047 0.00108 0.00306 D86 -3.12556 0.00004 0.00136 -0.00122 0.00013 -3.12542 D87 3.12748 0.00003 -0.00011 0.00096 0.00085 3.12833 D88 -0.00007 -0.00001 -0.00030 0.00021 -0.00009 -0.00016 D89 -2.95383 -0.00003 -0.00052 0.00007 -0.00045 -2.95428 D90 0.19138 -0.00004 -0.00055 -0.00022 -0.00077 0.19061 D91 0.20445 0.00002 0.00119 -0.00140 -0.00021 0.20424 D92 -2.93352 0.00001 0.00116 -0.00169 -0.00053 -2.93406 D93 -3.14128 -0.00000 -0.00027 0.00046 0.00019 -3.14110 D94 0.00092 -0.00003 0.00017 -0.00109 -0.00092 -0.00000 D95 -0.00196 -0.00005 -0.00061 -0.00016 -0.00078 -0.00274 D96 3.14024 -0.00008 -0.00018 -0.00171 -0.00189 3.13836 D97 3.13906 -0.00000 0.00020 -0.00043 -0.00023 3.13882 D98 -0.00315 0.00003 -0.00024 0.00112 0.00089 -0.00227 D99 -0.00114 -0.00002 0.00026 -0.00089 -0.00064 -0.00177 D100 3.13984 0.00000 -0.00018 0.00066 0.00048 3.14032 D101 -3.12868 -0.00001 0.00026 -0.00076 -0.00050 -3.12917 D102 0.02756 -0.00001 0.00100 -0.00190 -0.00090 0.02666 D103 0.00931 -0.00000 0.00029 -0.00047 -0.00017 0.00913 D104 -3.11764 0.00000 0.00103 -0.00160 -0.00058 -3.11822 D105 3.13025 0.00001 -0.00040 0.00097 0.00057 3.13082 D106 -0.00819 0.00001 -0.00075 0.00153 0.00078 -0.00741 D107 -0.00783 -0.00000 -0.00044 0.00069 0.00025 -0.00757 D108 3.13692 -0.00000 -0.00079 0.00126 0.00047 3.13739 D109 -0.00434 -0.00000 0.00006 -0.00011 -0.00006 -0.00440 D110 -3.13922 0.00000 0.00030 -0.00039 -0.00009 -3.13931 D111 3.12278 -0.00000 -0.00068 0.00103 0.00035 3.12313 D112 -0.01210 0.00000 -0.00044 0.00075 0.00031 -0.01179 D113 0.00142 0.00000 0.00023 -0.00034 -0.00010 0.00131 D114 -3.13798 -0.00000 -0.00009 0.00006 -0.00003 -3.13800 D115 3.13979 0.00000 0.00059 -0.00090 -0.00032 3.13947 D116 0.00040 -0.00000 0.00026 -0.00050 -0.00024 0.00016 D117 -0.00221 0.00000 -0.00026 0.00047 0.00021 -0.00201 D118 -3.14103 0.00001 0.00010 0.00004 0.00014 -3.14088 D119 3.13272 -0.00000 -0.00049 0.00073 0.00024 3.13296 D120 -0.00609 0.00000 -0.00013 0.00030 0.00017 -0.00592 D121 0.00367 -0.00000 0.00012 -0.00025 -0.00013 0.00354 D122 -3.14071 -0.00001 -0.00025 0.00018 -0.00006 -3.14077 D123 -3.14011 0.00000 0.00044 -0.00065 -0.00021 -3.14032 D124 -0.00130 -0.00000 0.00008 -0.00022 -0.00014 -0.00144 Item Value Threshold Converged? Maximum Force 0.001101 0.000002 NO RMS Force 0.000210 0.000001 NO Maximum Displacement 0.156860 0.000006 NO RMS Displacement 0.027265 0.000004 NO Predicted change in Energy=-5.606732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753117 -1.667489 2.622660 2 9 0 -3.557677 -0.931913 1.772607 3 9 0 -6.958997 -0.887293 -1.450835 4 8 0 -0.766282 0.253325 -1.225616 5 7 0 -2.116935 1.981550 0.750920 6 7 0 1.550749 -1.079870 0.259553 7 7 0 -1.843169 2.694351 -0.363313 8 7 0 -3.713553 3.472892 0.627755 9 7 0 8.592762 0.982177 -1.724457 10 6 0 -1.489662 -0.223509 -0.116869 11 6 0 -0.876516 -1.594863 0.295068 12 6 0 -1.354873 0.791556 1.046135 13 6 0 -2.968379 -0.416406 -0.467242 14 6 0 -0.805063 -2.548287 -0.899216 15 6 0 0.483981 -1.425507 0.909169 16 6 0 -3.931884 -0.757531 0.481594 17 6 0 -3.417108 -0.242139 -1.777724 18 6 0 2.648926 -0.979352 1.081587 19 6 0 -5.275018 -0.921395 0.183711 20 6 0 -4.754498 -0.397774 -2.129165 21 6 0 -3.240563 2.448342 1.317178 22 6 0 2.403671 -1.260817 2.402907 23 6 0 -5.664466 -0.735109 -1.136569 24 6 0 3.934027 -0.575747 0.498156 25 6 0 -2.829037 3.577299 -0.391070 26 6 0 5.133676 -0.664931 1.220046 27 6 0 3.965855 -0.083355 -0.815724 28 6 0 6.333249 -0.264265 0.653656 29 6 0 5.160567 0.318492 -1.392614 30 6 0 6.352060 0.231824 -0.658589 31 6 0 7.587258 0.645270 -1.246664 32 1 0 -1.541425 -2.014385 1.057449 33 1 0 -0.301560 1.060850 1.155032 34 1 0 -1.721347 0.384283 1.987245 35 1 0 -0.126389 -2.149359 -1.654373 36 1 0 -1.794274 -2.677003 -1.346400 37 1 0 -0.437605 -3.526953 -0.579731 38 1 0 -0.959956 1.207563 -1.298955 39 1 0 -2.682242 0.015993 -2.532235 40 1 0 -5.990501 -1.181826 0.955061 41 1 0 -5.094509 -0.261338 -3.150059 42 1 0 -3.661932 2.020112 2.215658 43 1 0 3.087286 -1.240169 3.240235 44 1 0 -2.901343 4.321957 -1.171486 45 1 0 5.135676 -1.063086 2.229985 46 1 0 3.036098 -0.020069 -1.371097 47 1 0 7.259086 -0.337126 1.215329 48 1 0 5.180316 0.701848 -2.407915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454953 0.000000 3 F 8.756641 4.686315 0.000000 4 O 4.561505 4.264507 6.300909 0.000000 5 N 5.005606 3.407029 6.043471 2.952578 0.000000 6 N 2.562380 5.329844 8.682067 3.058066 4.802670 7 N 5.889175 4.544390 6.338972 2.803901 1.350758 8 N 7.096076 4.553822 5.819335 4.742046 2.188255 9 N 9.347630 12.787742 15.666109 9.400626 11.037383 10 C 3.823631 2.889402 5.668659 1.407114 2.451288 11 C 2.842299 3.132292 6.367527 2.395919 3.812764 12 C 3.602215 2.889714 6.360785 2.407693 1.443598 13 C 4.996222 2.372750 4.136933 2.423407 2.821182 14 C 3.950613 4.162714 6.397975 2.820827 4.996336 15 C 1.751297 4.162230 7.826698 2.989806 4.289271 16 C 5.230814 1.355417 3.593679 3.735965 3.296838 17 C 6.227823 3.619447 3.614976 2.752670 3.609610 18 C 2.538214 6.245132 9.936488 4.301897 5.620472 19 C 6.545497 2.339650 2.347059 4.867738 4.326928 20 C 7.384161 4.116007 2.357875 4.140797 4.573052 21 C 5.881651 3.425507 5.710963 4.172046 1.342045 22 C 1.714060 6.003592 10.131653 5.050486 5.803265 23 C 7.495765 3.597304 1.340796 4.997713 4.850549 24 C 3.977890 7.607674 11.070393 5.074609 6.574024 25 C 7.030092 5.054246 6.173512 4.000029 2.087498 26 C 4.707627 8.712992 12.386113 6.452438 7.732742 27 C 4.965244 8.001439 10.972787 4.761773 6.611999 28 C 6.081438 9.976383 13.472225 7.362262 8.744069 29 C 6.284279 9.358948 12.179537 5.929559 7.766757 30 C 6.761816 10.269756 13.381491 7.140923 8.761971 31 C 8.186941 11.653887 14.628190 8.362756 9.997366 32 H 2.799133 2.397597 6.075517 3.309946 4.048786 33 H 3.272629 3.867143 7.409944 2.556472 2.075231 34 H 3.276658 2.269482 6.392986 3.354366 2.058216 35 H 4.393033 5.000011 6.951171 2.523130 5.178042 36 H 4.823044 3.985365 5.467022 3.107761 5.119079 37 H 3.889825 4.690691 7.089088 3.849116 5.910532 38 H 5.155541 4.556315 6.356098 0.976453 2.477830 39 H 6.419404 4.494061 4.502886 2.331198 3.868086 40 H 6.963701 2.578657 2.610185 5.840160 5.005311 41 H 8.336443 5.200401 2.599133 4.764653 5.395752 42 H 5.766863 2.986907 5.724230 4.832048 2.129310 43 H 2.452009 6.812083 11.093171 6.084762 6.607577 44 H 7.976471 6.058185 6.609000 4.595126 3.128650 45 H 4.441432 8.706364 12.643593 6.964712 8.003612 46 H 4.886317 7.361536 10.032964 3.814971 5.921417 47 H 6.788084 10.847427 14.476359 8.409124 9.669627 48 H 7.107780 9.823363 12.280239 6.079558 8.053927 6 7 8 9 10 6 N 0.000000 7 N 5.113843 0.000000 8 N 6.969655 2.255366 0.000000 9 N 7.601202 10.662688 12.774268 0.000000 10 C 3.181061 2.949510 4.377617 10.280724 0.000000 11 C 2.481551 4.445812 5.817354 10.019323 1.557643 12 C 3.544515 2.417769 3.595550 10.328018 1.549549 13 C 4.625034 3.309639 4.108643 11.713095 1.531853 14 C 3.008130 5.371230 6.858976 10.072949 2.546632 15 C 1.295940 4.899803 6.456996 8.859190 2.528403 16 C 5.496587 4.122146 4.238574 12.835887 2.570561 17 C 5.434326 3.619505 4.435726 12.072231 2.544373 18 C 1.375440 5.980196 7.778790 6.859349 4.374415 19 C 6.828028 5.015021 4.684561 14.127279 3.860869 20 C 6.776973 4.599490 4.864795 13.424507 3.839121 21 C 6.043469 2.199382 1.322395 12.305639 3.501561 22 C 2.313911 6.428918 7.935969 7.769878 4.752192 23 C 7.357129 5.192439 4.962476 14.372307 4.327875 24 C 2.447669 6.694152 8.654118 5.391748 5.469802 25 C 6.426123 1.323746 1.353245 11.788556 4.039214 26 C 3.732571 7.903681 9.784981 4.832011 6.771323 27 C 2.825242 6.454850 8.585093 4.834193 5.501882 28 C 4.867528 8.754510 10.719386 3.509193 7.860872 29 C 4.209020 7.467026 9.632348 3.511490 6.793146 30 C 5.061236 8.562302 10.652501 2.592267 7.873589 31 C 6.456333 9.690820 11.799034 1.163112 9.188128 32 H 3.327386 4.927658 5.917178 10.927952 2.142182 33 H 2.969109 2.711136 4.211611 9.349150 2.163076 34 H 3.979356 3.297935 3.918751 10.977935 2.202359 35 H 2.760382 5.298651 7.048799 9.264719 2.816262 36 H 4.039691 5.460796 6.738110 11.019212 2.761190 37 H 3.262847 6.381777 7.822256 10.158257 3.497686 38 H 3.736969 1.966222 4.052927 9.564845 1.930255 39 H 5.187794 3.547093 4.795758 11.345119 2.704367 40 H 7.573941 5.827797 5.192112 14.984468 4.724929 41 H 7.513648 5.203198 5.488479 13.817383 4.711326 42 H 6.372462 3.227009 2.152829 12.914307 3.897855 43 H 3.357247 7.264667 8.676947 7.739332 5.766472 44 H 7.144840 2.102850 2.148922 11.982251 4.875071 45 H 4.090792 8.339533 10.072293 5.636680 7.078681 46 H 2.447133 5.673707 7.858370 5.657373 4.700743 47 H 5.835262 9.722808 11.630145 3.487347 8.850325 48 H 4.843930 7.581544 9.797697 3.491488 7.112931 11 12 13 14 15 11 C 0.000000 12 C 2.547140 0.000000 13 C 2.519081 2.520493 0.000000 14 C 1.529849 3.904002 3.067809 0.000000 15 C 1.502249 2.883663 3.851179 2.488479 0.000000 16 C 3.173514 3.059307 1.394632 3.858815 4.486522 17 C 3.546962 3.646302 1.396098 3.593449 4.882443 18 C 3.664178 4.378102 5.854049 4.279623 2.217153 19 C 4.451155 4.364116 2.449354 4.878524 5.826361 20 C 4.727438 4.801508 2.439786 4.662136 6.142424 21 C 4.793843 2.524724 3.386004 5.984176 5.389379 22 C 3.913336 4.492184 6.148960 4.780959 2.437947 23 C 5.070821 5.066309 2.796150 5.192084 6.516524 24 C 4.921500 5.490197 6.971413 5.320013 3.576848 25 C 5.570851 3.463969 3.996861 6.471281 6.139607 26 C 6.151647 6.652283 8.279614 6.580800 4.721735 27 C 5.192982 5.704571 6.950968 5.370709 4.110970 28 C 7.340285 7.770201 9.370157 7.653997 5.968895 29 C 6.554049 6.972965 8.214387 6.637063 5.496380 30 C 7.516552 7.913040 9.344913 7.681884 6.295948 31 C 8.889915 9.232553 10.637487 8.986132 7.706638 32 H 1.095139 2.812158 2.629528 2.157734 2.114482 33 H 2.850074 1.092633 3.453402 4.183218 2.619063 34 H 2.737557 1.088973 2.867176 4.215590 3.049764 35 H 2.161129 4.177427 3.534023 1.090873 2.732812 36 H 2.169729 4.236531 2.694761 1.093197 3.441552 37 H 2.165846 4.704715 4.011605 1.093107 2.735365 38 H 3.225130 2.414222 2.713445 3.780237 3.727442 39 H 3.721444 3.894630 2.129094 3.572965 4.893481 40 H 5.172913 5.039005 3.426665 5.674004 6.479228 41 H 5.607019 5.718524 3.426658 5.356844 6.996583 42 H 4.951288 2.863504 3.689931 6.223697 5.546873 43 H 4.950913 5.354881 7.148080 5.830661 3.499345 44 H 6.423353 4.446701 4.790881 7.188099 6.987338 45 H 6.338228 6.853351 8.565567 6.876780 4.849141 46 H 4.534824 5.077635 6.085046 4.622670 3.699753 47 H 8.283525 8.689237 10.365248 8.625023 6.868795 48 H 7.018989 7.392375 8.450913 6.975981 6.130599 16 17 18 19 20 16 C 0.000000 17 C 2.373844 0.000000 18 C 6.611827 6.746548 0.000000 19 C 1.385494 2.785757 7.974862 0.000000 20 C 2.760829 1.391526 8.090602 2.427862 0.000000 21 C 3.384338 4.104665 6.818406 4.096203 4.719073 22 C 6.639578 7.238567 1.373048 8.000144 8.516096 23 C 2.370821 2.388454 8.607691 1.389069 1.388194 24 C 7.868029 7.702604 1.467915 9.220892 9.078819 25 C 4.557254 4.105697 7.275979 5.152809 4.746533 26 C 9.096058 9.070904 2.508389 10.463301 10.443398 27 C 8.031925 7.447066 2.477277 9.332465 8.824315 28 C 10.278418 10.048959 3.777395 11.636345 11.432412 29 C 9.345755 8.604599 3.756915 10.626549 9.968152 30 C 10.394150 9.844479 4.267126 11.714450 11.221168 31 C 11.732236 11.052854 5.696251 13.036048 12.417152 32 H 2.761446 3.833699 4.316355 3.987199 4.805390 33 H 4.115736 4.472749 3.587922 5.441327 5.722079 34 H 2.908126 4.176481 4.666798 4.193579 5.172663 35 H 4.580539 3.805462 4.069000 5.603109 4.971204 36 H 3.405189 2.957734 5.340333 4.187956 3.817136 37 H 4.583241 4.593760 4.333234 5.547282 5.552303 38 H 3.983002 2.892828 4.844957 5.034930 4.202964 39 H 3.353075 1.084412 6.517037 3.870084 2.151259 40 H 2.154554 3.869557 8.642725 1.083845 3.413926 41 H 3.845362 2.167337 8.853426 3.403275 1.084642 42 H 3.285598 4.596174 7.078829 3.922158 5.090909 43 H 7.557234 8.275453 2.218095 8.909101 9.541156 44 H 5.440210 4.632981 7.999106 5.913006 5.160155 45 H 9.239636 9.480812 2.740394 10.610837 10.828682 46 H 7.247695 6.469817 2.661914 8.503203 7.836499 47 H 11.222874 11.088215 4.656599 12.590050 12.470585 48 H 9.670121 8.672021 4.627202 10.893367 9.999369 21 22 23 24 25 21 C 0.000000 22 C 6.840617 0.000000 23 C 4.693670 8.826046 0.000000 24 C 7.828835 2.537595 9.738007 0.000000 25 C 2.088543 7.654731 5.214622 7.986085 0.000000 26 C 8.934751 3.034332 11.052530 1.402939 9.164988 27 C 7.930398 3.766487 9.657680 1.403475 7.729895 28 C 9.972781 4.415267 12.139677 2.424349 9.989822 29 C 9.080650 4.949816 10.879198 2.424680 8.686580 30 C 10.041664 5.214453 12.064838 2.799485 9.775291 31 C 11.272358 6.619827 13.323878 4.228637 10.854862 32 H 4.782307 4.235788 4.842492 5.688855 5.918031 33 H 3.254100 3.776983 6.102267 4.588042 3.887299 34 H 2.649027 4.460370 5.153585 5.926407 4.132640 35 H 6.298178 4.863356 5.739209 4.857634 6.457155 36 H 5.954457 5.803932 4.335131 6.374252 6.410903 37 H 6.867240 4.701527 5.951851 5.383551 7.498329 38 H 3.685763 5.577694 5.092421 5.510070 3.151724 39 H 4.587595 7.200860 3.377232 7.301263 4.158009 40 H 4.568523 8.518487 2.163509 9.953509 5.869940 41 H 5.543978 9.383874 2.145565 9.742833 5.242091 42 H 1.080832 6.898630 4.778997 8.208952 3.148583 43 H 7.572643 1.081145 9.798196 2.945747 8.449689 44 H 3.133522 8.490396 5.762810 8.573068 1.081108 45 H 9.128237 2.744604 11.317434 2.163491 9.583306 46 H 7.260602 4.022751 8.733046 2.146895 6.949915 47 H 10.863324 5.083168 13.141841 3.409881 10.939536 48 H 9.372180 5.891165 11.013194 3.410386 8.745605 26 27 28 29 30 26 C 0.000000 27 C 2.417932 0.000000 28 C 1.385751 2.792197 0.000000 29 C 2.791744 1.386225 2.429406 0.000000 30 C 2.412032 2.412055 1.403013 1.402128 0.000000 31 C 3.717707 3.719027 2.451736 2.452940 1.429155 32 H 6.812081 6.129256 8.076909 7.507451 8.384352 33 H 5.703011 4.837759 6.784393 6.072596 6.946018 34 H 6.977162 6.357640 8.189969 7.667367 8.497269 35 H 6.175281 4.660274 7.113895 5.840437 6.973659 36 H 7.657126 6.339377 8.710807 7.572644 8.677391 37 H 6.516866 5.595044 7.616485 6.840158 7.761069 38 H 6.854484 5.115036 7.692191 6.185468 7.404574 39 H 8.696657 6.866838 9.565957 7.930945 9.229071 40 H 11.139332 10.172086 12.361536 11.493861 12.527613 41 H 11.129981 9.357938 12.044166 10.420720 11.724956 42 H 9.250050 8.473310 10.371204 9.682542 10.570681 43 H 2.932538 4.308237 4.263690 5.309539 5.293991 44 H 9.754487 8.166501 10.471020 9.003944 10.130040 45 H 1.085592 3.406567 2.134739 3.877190 3.391201 46 H 3.395541 1.084846 3.876914 2.151384 3.400988 47 H 2.150545 3.877492 1.085338 3.411009 2.158232 48 H 3.877159 2.150938 3.411136 1.085444 2.157325 31 32 33 34 35 31 C 0.000000 32 H 9.783433 0.000000 33 H 8.256773 3.317206 0.000000 34 H 9.857809 2.578856 1.779358 0.000000 35 H 8.214409 3.061785 4.269530 4.714299 0.000000 36 H 9.952918 2.506289 4.738871 4.526585 1.776259 37 H 9.069216 2.487295 4.906714 4.851301 1.774676 38 H 8.565849 4.033820 2.545008 3.472264 3.477080 39 H 10.368766 4.278987 4.511687 4.635154 3.462914 40 H 13.875929 4.527462 6.118303 4.663022 6.491000 41 H 12.855818 5.779334 6.576805 6.179558 5.521225 42 H 11.849984 4.702677 3.652015 2.548329 6.697887 43 H 6.628491 5.175802 4.596415 5.227980 5.925497 44 H 11.114604 6.853230 4.775603 5.184135 7.057725 45 H 4.584302 6.845691 5.935500 7.012315 6.630049 46 H 4.601218 5.552374 4.323156 5.837401 3.823015 47 H 2.670994 8.960308 7.689039 9.042370 8.128014 48 H 2.673027 8.035451 6.547857 8.188481 6.071105 36 37 38 39 40 36 H 0.000000 37 H 1.775034 0.000000 38 H 3.973436 4.817238 0.000000 39 H 3.073584 4.626352 2.430450 0.000000 40 H 5.014040 6.220117 6.008007 4.953845 0.000000 41 H 4.469919 6.241601 4.762226 2.505525 4.301408 42 H 6.183793 6.998601 4.507040 5.245834 4.154967 43 H 6.850645 5.678590 6.555593 8.257530 9.361177 44 H 7.088134 8.247762 3.672149 4.521169 6.660085 45 H 7.963634 6.710187 7.400405 9.217537 11.199613 46 H 5.512931 4.999111 4.180997 5.835148 9.393624 47 H 9.695401 8.522693 8.732716 10.630095 13.279036 48 H 7.822298 7.265401 6.260070 7.893394 11.817148 41 42 43 44 45 41 H 0.000000 42 H 6.004016 0.000000 43 H 10.427643 7.565126 0.000000 44 H 5.452644 4.165301 9.287853 0.000000 45 H 11.586387 9.322243 2.290822 10.254870 0.000000 46 H 8.326446 7.867068 4.770288 7.358413 4.296964 47 H 13.102430 11.217212 4.724367 11.429709 2.462807 48 H 10.346523 10.064819 6.328808 8.941317 4.962571 46 47 48 46 H 0.000000 47 H 4.962232 0.000000 48 H 2.488740 4.304491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870432 0.0630714 0.0603412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.6009239201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.5465026583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.001923 0.004797 0.002462 Rot= 1.000000 -0.000137 -0.000051 0.000307 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 810 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25216918 A.U. after 10 cycles NFock= 10 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 -0.000157243 -0.000020368 0.000060294 2 9 -0.000205732 -0.000318255 0.000125271 3 9 0.000045592 -0.000025942 0.000025182 4 8 -0.000084920 0.000098136 -0.000017278 5 7 0.000355551 0.000559043 -0.000368919 6 7 0.000169999 0.000126781 0.000079092 7 7 0.000572343 -0.000649677 -0.000282335 8 7 -0.000442720 0.000177443 0.000277274 9 7 -0.000130317 -0.000046543 0.000075855 10 6 -0.000076250 -0.000049594 0.000171806 11 6 0.000001681 0.000264409 -0.000327380 12 6 0.000223757 0.000156911 0.000049563 13 6 0.000008218 0.000096472 -0.000318650 14 6 0.000056877 0.000109772 0.000063529 15 6 0.000274075 0.000062215 0.000020644 16 6 -0.000038213 -0.000057576 -0.000219943 17 6 0.000191242 -0.000180243 0.000257255 18 6 -0.000149641 -0.000049292 -0.000320531 19 6 -0.000054349 -0.000007662 -0.000095353 20 6 -0.000095396 -0.000058029 0.000116137 21 6 -0.000032423 0.000683679 -0.000663531 22 6 -0.000083672 -0.000011648 0.000050302 23 6 0.000002389 0.000068338 -0.000012096 24 6 -0.000033407 0.000061139 -0.000168477 25 6 -0.000097473 -0.000791048 0.001055351 26 6 -0.000141313 0.000077424 -0.000218682 27 6 -0.000127995 -0.000186792 0.000414137 28 6 -0.000141189 0.000077818 -0.000251786 29 6 0.000186474 -0.000052655 0.000262462 30 6 0.000017647 -0.000024205 0.000093711 31 6 0.000325144 0.000100430 -0.000175600 32 1 -0.000258792 -0.000032113 0.000143957 33 1 0.000068438 -0.000054111 -0.000059082 34 1 0.000182114 0.000090150 -0.000056856 35 1 0.000038397 0.000073176 0.000030656 36 1 -0.000039044 0.000007669 0.000008291 37 1 0.000053614 -0.000027777 -0.000014480 38 1 -0.000240623 -0.000281170 0.000162992 39 1 0.000112396 0.000049832 0.000026022 40 1 0.000011897 0.000023238 -0.000052109 41 1 -0.000002150 0.000001092 0.000067848 42 1 -0.000094386 0.000041811 -0.000088370 43 1 -0.000082941 0.000029818 -0.000038685 44 1 -0.000023755 -0.000038086 0.000098553 45 1 -0.000019640 -0.000040658 0.000026375 46 1 -0.000147520 -0.000055454 0.000034024 47 1 0.000033800 0.000033852 -0.000091706 48 1 0.000069454 -0.000011747 0.000045266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055351 RMS 0.000214642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960424 RMS 0.000215106 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= -2.26D-05 DEPred=-5.61D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 9.30D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00247 0.00273 0.00375 0.00686 0.00743 Eigenvalues --- 0.01112 0.01193 0.01258 0.01430 0.01685 Eigenvalues --- 0.01694 0.01697 0.01727 0.01787 0.01798 Eigenvalues --- 0.01983 0.02053 0.02062 0.02123 0.02131 Eigenvalues --- 0.02161 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02298 0.02365 0.02442 Eigenvalues --- 0.02495 0.02554 0.02564 0.03943 0.04689 Eigenvalues --- 0.04789 0.05424 0.05515 0.05659 0.05697 Eigenvalues --- 0.05869 0.06345 0.07057 0.09080 0.12517 Eigenvalues --- 0.13698 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16193 0.16781 Eigenvalues --- 0.16809 0.18068 0.19863 0.21494 0.22000 Eigenvalues --- 0.22283 0.22538 0.23311 0.23624 0.23833 Eigenvalues --- 0.23905 0.24492 0.24630 0.24692 0.24794 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26468 0.27149 0.28362 0.29213 0.29426 Eigenvalues --- 0.29553 0.31704 0.32452 0.32989 0.34342 Eigenvalues --- 0.34434 0.34453 0.34491 0.34726 0.35191 Eigenvalues --- 0.35261 0.35334 0.35346 0.35396 0.35457 Eigenvalues --- 0.35513 0.35567 0.35877 0.35883 0.35930 Eigenvalues --- 0.36133 0.39155 0.41007 0.41516 0.42214 Eigenvalues --- 0.42588 0.42961 0.44033 0.45239 0.45560 Eigenvalues --- 0.46548 0.46906 0.47193 0.47296 0.47428 Eigenvalues --- 0.47644 0.47873 0.48156 0.49585 0.51923 Eigenvalues --- 0.52272 0.52984 0.55422 0.55858 0.59502 Eigenvalues --- 0.61222 0.65098 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.86389539D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20049 0.30981 0.48970 Iteration 1 RMS(Cart)= 0.01805937 RMS(Int)= 0.00004064 Iteration 2 RMS(Cart)= 0.00010457 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30947 -0.00007 0.00108 -0.00134 -0.00026 3.30921 R2 3.23910 0.00000 0.00116 -0.00131 -0.00015 3.23895 R3 2.56137 0.00010 0.00117 -0.00126 -0.00009 2.56128 R4 2.53374 -0.00005 -0.00174 0.00196 0.00022 2.53395 R5 2.65906 -0.00034 -0.00189 0.00176 -0.00013 2.65893 R6 1.84523 -0.00024 -0.00013 -0.00001 -0.00014 1.84509 R7 2.55256 -0.00074 -0.00072 0.00012 -0.00060 2.55196 R8 2.72801 -0.00014 -0.00079 0.00085 0.00006 2.72807 R9 2.53610 0.00032 0.00139 -0.00124 0.00015 2.53624 R10 2.44897 -0.00016 -0.00135 0.00141 0.00006 2.44903 R11 2.59920 -0.00043 -0.00103 0.00069 -0.00034 2.59887 R12 2.50152 0.00017 0.00038 -0.00025 0.00013 2.50165 R13 2.49896 -0.00070 -0.00208 0.00175 -0.00034 2.49863 R14 2.55726 -0.00021 -0.00098 0.00082 -0.00016 2.55711 R15 2.19796 -0.00016 -0.00034 0.00032 -0.00002 2.19795 R16 2.94352 -0.00058 -0.00043 -0.00059 -0.00102 2.94250 R17 2.92822 0.00014 -0.00010 0.00016 0.00006 2.92828 R18 2.89478 0.00009 -0.00023 0.00042 0.00019 2.89497 R19 2.89099 -0.00017 -0.00033 0.00010 -0.00023 2.89077 R20 2.83884 -0.00016 -0.00054 0.00031 -0.00023 2.83861 R21 2.06951 0.00027 0.00088 -0.00072 0.00016 2.06967 R22 2.06478 0.00005 0.00022 -0.00017 0.00004 2.06482 R23 2.05786 -0.00014 0.00012 -0.00021 -0.00009 2.05777 R24 2.63547 0.00028 -0.00036 0.00070 0.00034 2.63581 R25 2.63824 -0.00036 -0.00054 0.00025 -0.00029 2.63795 R26 2.06145 0.00003 -0.00009 0.00018 0.00009 2.06154 R27 2.06584 0.00003 0.00015 -0.00014 0.00001 2.06585 R28 2.06567 0.00004 0.00010 -0.00005 0.00005 2.06572 R29 2.61820 0.00005 -0.00018 0.00028 0.00010 2.61830 R30 2.62960 0.00003 -0.00029 0.00036 0.00007 2.62967 R31 2.04924 0.00007 0.00020 -0.00017 0.00004 2.04928 R32 2.59468 0.00014 0.00002 0.00014 0.00015 2.59484 R33 2.77396 -0.00013 -0.00027 0.00009 -0.00018 2.77378 R34 2.62496 -0.00020 0.00005 -0.00028 -0.00023 2.62473 R35 2.04817 -0.00005 -0.00013 0.00007 -0.00006 2.04811 R36 2.62331 -0.00020 -0.00004 -0.00018 -0.00023 2.62308 R37 2.04968 -0.00006 -0.00009 0.00000 -0.00008 2.04959 R38 2.04248 -0.00005 0.00009 -0.00018 -0.00009 2.04238 R39 2.04307 -0.00008 -0.00020 0.00011 -0.00010 2.04297 R40 2.65117 -0.00017 -0.00091 0.00085 -0.00006 2.65111 R41 2.65218 -0.00050 -0.00086 0.00037 -0.00049 2.65169 R42 2.04300 -0.00010 -0.00015 0.00002 -0.00014 2.04286 R43 2.61869 0.00013 0.00003 0.00012 0.00015 2.61884 R44 2.05147 0.00004 0.00042 -0.00042 -0.00000 2.05147 R45 2.61959 0.00022 0.00016 0.00007 0.00023 2.61981 R46 2.05006 0.00011 0.00039 -0.00029 0.00011 2.05017 R47 2.65131 -0.00030 -0.00071 0.00045 -0.00025 2.65106 R48 2.05099 -0.00002 0.00009 -0.00014 -0.00005 2.05094 R49 2.64964 -0.00017 -0.00050 0.00037 -0.00013 2.64951 R50 2.05119 -0.00005 0.00009 -0.00017 -0.00009 2.05111 R51 2.70071 0.00022 0.00073 -0.00054 0.00019 2.70090 A1 1.56056 -0.00023 -0.00115 0.00090 -0.00025 1.56031 A2 1.86333 -0.00054 -0.00027 -0.00121 -0.00148 1.86185 A3 2.09059 -0.00047 -0.00087 0.00023 -0.00064 2.08995 A4 1.91155 0.00020 -0.00054 0.00081 0.00027 1.91182 A5 2.26843 0.00027 0.00125 -0.00113 0.00013 2.26856 A6 1.95750 -0.00007 0.00066 -0.00101 -0.00036 1.95714 A7 1.79091 -0.00072 -0.00131 -0.00004 -0.00135 1.78955 A8 1.79107 -0.00073 -0.00144 -0.00029 -0.00173 1.78934 A9 1.88007 0.00033 -0.00056 -0.00011 -0.00067 1.87940 A10 1.90148 -0.00038 -0.00113 -0.00027 -0.00139 1.90009 A11 1.93767 -0.00034 -0.00054 -0.00034 -0.00087 1.93680 A12 1.92196 -0.00022 0.00061 -0.00065 -0.00004 1.92192 A13 1.90668 -0.00026 -0.00131 0.00209 0.00078 1.90746 A14 1.91572 0.00086 0.00286 -0.00073 0.00213 1.91785 A15 1.93972 0.00006 -0.00142 0.00143 0.00001 1.93973 A16 1.94481 -0.00015 -0.00115 0.00025 -0.00090 1.94391 A17 1.85706 -0.00002 0.00012 0.00011 0.00022 1.85729 A18 1.92525 0.00000 -0.00057 0.00028 -0.00029 1.92496 A19 1.91036 0.00005 0.00214 -0.00143 0.00070 1.91106 A20 1.88437 0.00007 0.00107 -0.00075 0.00032 1.88469 A21 1.91834 -0.00011 0.00067 -0.00100 -0.00033 1.91801 A22 1.90298 -0.00005 0.00006 -0.00064 -0.00058 1.90240 A23 1.88323 0.00016 0.00126 -0.00037 0.00089 1.88412 A24 1.89664 -0.00014 -0.00250 0.00175 -0.00075 1.89589 A25 1.95451 0.00017 0.00040 0.00047 0.00087 1.95538 A26 1.90759 -0.00004 0.00013 -0.00026 -0.00012 1.90747 A27 2.14372 0.00096 0.00188 -0.00074 0.00114 2.14486 A28 2.10511 -0.00083 -0.00174 0.00081 -0.00093 2.10418 A29 2.03432 -0.00013 -0.00011 -0.00009 -0.00020 2.03412 A30 1.91937 -0.00013 -0.00271 0.00263 -0.00009 1.91929 A31 1.92885 -0.00001 0.00012 -0.00011 0.00001 1.92886 A32 1.92357 0.00005 0.00065 -0.00054 0.00011 1.92369 A33 1.89953 0.00006 0.00083 -0.00084 -0.00000 1.89953 A34 1.89716 0.00002 0.00048 -0.00061 -0.00013 1.89703 A35 1.89476 0.00001 0.00068 -0.00058 0.00009 1.89485 A36 1.98319 0.00024 0.00044 -0.00002 0.00042 1.98361 A37 2.12182 -0.00008 0.00060 -0.00091 -0.00030 2.12152 A38 2.17808 -0.00016 -0.00112 0.00098 -0.00013 2.17795 A39 2.08146 0.00040 0.00040 0.00019 0.00059 2.08205 A40 2.04565 -0.00034 -0.00030 -0.00023 -0.00053 2.04512 A41 2.15603 -0.00006 -0.00008 0.00003 -0.00005 2.15598 A42 2.13178 0.00012 -0.00001 0.00020 0.00019 2.13197 A43 2.05444 -0.00016 -0.00226 0.00230 0.00005 2.05449 A44 2.09694 0.00004 0.00227 -0.00251 -0.00024 2.09670 A45 2.00153 0.00001 -0.00047 0.00055 0.00008 2.00162 A46 2.07320 -0.00028 -0.00152 0.00110 -0.00042 2.07278 A47 2.20834 0.00027 0.00198 -0.00165 0.00033 2.20866 A48 2.04911 0.00008 0.00065 -0.00059 0.00006 2.04918 A49 2.11222 -0.00001 0.00023 -0.00025 -0.00002 2.11220 A50 2.12184 -0.00007 -0.00088 0.00084 -0.00004 2.12181 A51 2.06757 0.00005 0.00069 -0.00071 -0.00002 2.06756 A52 2.12343 -0.00001 0.00064 -0.00071 -0.00007 2.12336 A53 2.09218 -0.00005 -0.00133 0.00142 0.00008 2.09227 A54 1.92727 0.00037 0.00128 -0.00042 0.00086 1.92813 A55 2.14046 -0.00008 -0.00037 0.00031 -0.00007 2.14039 A56 2.21544 -0.00029 -0.00090 0.00010 -0.00080 2.21464 A57 1.92199 0.00005 0.00052 -0.00043 0.00010 1.92208 A58 2.11077 -0.00006 0.00047 -0.00074 -0.00027 2.11051 A59 2.25035 0.00000 -0.00100 0.00118 0.00018 2.25053 A60 2.06946 0.00000 0.00044 -0.00048 -0.00004 2.06942 A61 2.08619 0.00005 0.00070 -0.00067 0.00003 2.08622 A62 2.12754 -0.00006 -0.00114 0.00115 0.00001 2.12755 A63 2.12541 0.00033 0.00158 -0.00105 0.00052 2.12593 A64 2.08105 -0.00025 -0.00150 0.00115 -0.00035 2.08070 A65 2.07672 -0.00008 -0.00008 -0.00010 -0.00017 2.07655 A66 2.00374 0.00089 0.00199 -0.00009 0.00190 2.00564 A67 2.12278 -0.00039 -0.00067 -0.00016 -0.00083 2.12195 A68 2.15664 -0.00049 -0.00132 0.00025 -0.00107 2.15557 A69 2.10775 0.00006 0.00012 -0.00002 0.00010 2.10785 A70 2.09854 -0.00005 -0.00075 0.00073 -0.00003 2.09851 A71 2.07680 -0.00000 0.00062 -0.00070 -0.00008 2.07673 A72 2.10696 -0.00000 -0.00071 0.00078 0.00007 2.10703 A73 2.07178 -0.00012 -0.00183 0.00169 -0.00014 2.07164 A74 2.10444 0.00013 0.00254 -0.00247 0.00007 2.10451 A75 2.08992 0.00010 0.00085 -0.00074 0.00011 2.09003 A76 2.10308 0.00005 0.00102 -0.00094 0.00008 2.10317 A77 2.09016 -0.00015 -0.00187 0.00168 -0.00019 2.08997 A78 2.09047 0.00017 0.00157 -0.00140 0.00017 2.09064 A79 2.10288 -0.00001 0.00033 -0.00034 -0.00001 2.10287 A80 2.08984 -0.00016 -0.00190 0.00173 -0.00016 2.08967 A81 2.09451 -0.00025 -0.00175 0.00147 -0.00028 2.09423 A82 2.09294 0.00011 0.00057 -0.00041 0.00016 2.09310 A83 2.09572 0.00013 0.00119 -0.00106 0.00012 2.09585 A84 3.14099 -0.00003 -0.00055 0.00008 -0.00046 3.14053 A85 3.14091 -0.00000 -0.00012 0.00010 -0.00002 3.14089 D1 0.00539 -0.00000 -0.00027 0.00058 0.00031 0.00570 D2 -3.12228 0.00004 0.00444 -0.00347 0.00096 -3.12131 D3 -0.00453 -0.00002 -0.00006 -0.00086 -0.00092 -0.00545 D4 3.12518 -0.00002 -0.00062 -0.00004 -0.00066 3.12452 D5 -2.83860 -0.00010 0.00365 -0.00396 -0.00031 -2.83892 D6 -0.75399 -0.00039 0.00343 -0.00495 -0.00153 -0.75552 D7 1.35770 0.00022 0.00591 -0.00625 -0.00034 1.35736 D8 3.00266 0.00004 -0.00005 0.00038 0.00033 3.00299 D9 0.01454 0.00006 0.00071 0.00102 0.00174 0.01628 D10 -1.02303 0.00023 0.00107 0.00304 0.00412 -1.01891 D11 1.05426 -0.00003 -0.00154 0.00419 0.00265 1.05691 D12 3.12433 -0.00002 -0.00063 0.00332 0.00269 3.12702 D13 1.92943 0.00018 -0.00011 0.00248 0.00237 1.93180 D14 -2.27647 -0.00008 -0.00273 0.00363 0.00090 -2.27556 D15 -0.20639 -0.00006 -0.00182 0.00276 0.00094 -0.20546 D16 -0.02205 -0.00007 -0.00069 -0.00111 -0.00180 -0.02386 D17 3.12580 -0.00009 -0.00272 0.00158 -0.00115 3.12465 D18 -2.98964 0.00003 0.00045 -0.00057 -0.00012 -2.98976 D19 0.15822 0.00001 -0.00158 0.00212 0.00054 0.15876 D20 -0.00461 0.00002 0.00052 -0.00011 0.00041 -0.00420 D21 3.12253 -0.00002 -0.00434 0.00407 -0.00027 3.12226 D22 0.00100 -0.00004 -0.00059 -0.00058 -0.00117 -0.00016 D23 -3.12562 -0.00001 0.00042 -0.00058 -0.00016 -3.12578 D24 -0.00278 -0.00004 -0.00058 -0.00062 -0.00120 -0.00398 D25 3.13108 -0.00003 -0.00088 0.00023 -0.00064 3.13043 D26 0.01880 0.00003 0.00030 0.00066 0.00096 0.01976 D27 -3.12939 0.00005 0.00244 -0.00217 0.00027 -3.12912 D28 -0.00988 0.00001 0.00019 -0.00000 0.00019 -0.00969 D29 3.13962 -0.00001 0.00049 -0.00087 -0.00038 3.13924 D30 -0.92077 0.00009 0.00934 0.00437 0.01372 -0.90706 D31 1.23418 0.00003 0.00675 0.00595 0.01269 1.24687 D32 -2.99914 0.00001 0.00748 0.00525 0.01273 -2.98641 D33 -2.99232 0.00048 0.01068 0.00513 0.01581 -2.97650 D34 -0.83736 0.00042 0.00809 0.00670 0.01479 -0.82257 D35 1.21251 0.00040 0.00882 0.00600 0.01482 1.22733 D36 1.18568 -0.00028 0.00760 0.00511 0.01272 1.19840 D37 -2.94255 -0.00034 0.00501 0.00669 0.01169 -2.93085 D38 -0.89268 -0.00036 0.00574 0.00599 0.01173 -0.88095 D39 1.25086 -0.00028 -0.00757 -0.00213 -0.00970 1.24116 D40 -0.83032 -0.00008 -0.00653 -0.00182 -0.00835 -0.83867 D41 -2.93931 -0.00004 -0.00527 -0.00297 -0.00824 -2.94755 D42 -2.97396 -0.00024 -0.00857 -0.00280 -0.01137 -2.98533 D43 1.22805 -0.00004 -0.00753 -0.00249 -0.01002 1.21803 D44 -0.88094 -0.00000 -0.00626 -0.00364 -0.00991 -0.89085 D45 -0.87421 -0.00016 -0.00799 -0.00109 -0.00908 -0.88329 D46 -2.95539 0.00004 -0.00695 -0.00078 -0.00772 -2.96311 D47 1.21880 0.00008 -0.00568 -0.00193 -0.00761 1.21119 D48 -3.03199 -0.00019 -0.01170 0.00015 -0.01155 -3.04354 D49 0.09958 -0.00007 -0.00709 -0.00250 -0.00959 0.08999 D50 1.18029 -0.00022 -0.00986 -0.00083 -0.01068 1.16961 D51 -1.97133 -0.00010 -0.00525 -0.00348 -0.00872 -1.98005 D52 -0.92871 -0.00032 -0.01157 -0.00088 -0.01245 -0.94116 D53 2.20286 -0.00020 -0.00695 -0.00353 -0.01049 2.19238 D54 1.11825 -0.00007 -0.00051 -0.00191 -0.00242 1.11583 D55 -0.97932 -0.00005 0.00012 -0.00248 -0.00237 -0.98168 D56 -3.07365 -0.00009 -0.00122 -0.00134 -0.00256 -3.07621 D57 -1.04784 0.00008 0.00238 -0.00344 -0.00107 -1.04891 D58 3.13777 0.00010 0.00301 -0.00402 -0.00101 3.13677 D59 1.04344 0.00006 0.00167 -0.00287 -0.00120 1.04223 D60 -3.11879 -0.00003 0.00010 -0.00181 -0.00171 -3.12050 D61 1.06683 -0.00002 0.00073 -0.00238 -0.00165 1.06517 D62 -1.02751 -0.00006 -0.00061 -0.00124 -0.00185 -1.02936 D63 1.89097 -0.00006 -0.00045 -0.00145 -0.00190 1.88907 D64 -1.23509 -0.00001 0.00478 -0.00595 -0.00117 -1.23626 D65 -2.22906 -0.00008 -0.00350 0.00077 -0.00273 -2.23179 D66 0.92808 -0.00004 0.00172 -0.00373 -0.00201 0.92606 D67 -0.14230 0.00001 -0.00059 -0.00127 -0.00186 -0.14416 D68 3.01483 0.00006 0.00464 -0.00577 -0.00113 3.01369 D69 -0.00258 -0.00010 0.00050 -0.00101 -0.00051 -0.00309 D70 3.12894 0.00004 0.00252 -0.00191 0.00060 3.12954 D71 -3.13453 -0.00021 -0.00393 0.00153 -0.00240 -3.13692 D72 -0.00301 -0.00008 -0.00192 0.00064 -0.00128 -0.00429 D73 -3.13162 -0.00003 -0.00247 0.00216 -0.00031 -3.13193 D74 0.01740 -0.00008 -0.00301 0.00240 -0.00062 0.01678 D75 0.00056 0.00009 0.00187 -0.00033 0.00154 0.00209 D76 -3.13361 0.00004 0.00133 -0.00009 0.00123 -3.13237 D77 3.13446 0.00015 0.00257 -0.00125 0.00132 3.13578 D78 -0.00391 0.00012 0.00208 -0.00107 0.00101 -0.00290 D79 0.00275 0.00001 0.00060 -0.00038 0.00022 0.00297 D80 -3.13562 -0.00001 0.00010 -0.00019 -0.00009 -3.13571 D81 0.00197 -0.00004 -0.00054 -0.00020 -0.00074 0.00123 D82 -3.14064 -0.00004 -0.00091 0.00045 -0.00046 -3.14110 D83 3.13596 0.00001 0.00000 -0.00043 -0.00043 3.13553 D84 -0.00665 0.00001 -0.00037 0.00023 -0.00015 -0.00680 D85 0.00306 0.00004 0.00037 0.00100 0.00137 0.00444 D86 -3.12542 0.00004 0.00097 0.00011 0.00109 -3.12434 D87 3.12833 0.00000 -0.00077 0.00103 0.00027 3.12860 D88 -0.00016 0.00001 -0.00017 0.00015 -0.00002 -0.00018 D89 -2.95428 -0.00002 -0.00006 -0.00067 -0.00073 -2.95501 D90 0.19061 -0.00003 0.00018 -0.00133 -0.00115 0.18946 D91 0.20424 0.00002 0.00112 -0.00070 0.00041 0.20465 D92 -2.93406 0.00000 0.00135 -0.00136 -0.00001 -2.93406 D93 -3.14110 -0.00002 -0.00036 0.00003 -0.00034 -3.14143 D94 -0.00000 0.00004 0.00087 -0.00021 0.00066 0.00066 D95 -0.00274 0.00001 0.00013 -0.00016 -0.00003 -0.00277 D96 3.13836 0.00007 0.00137 -0.00039 0.00097 3.13933 D97 3.13882 0.00003 0.00035 0.00025 0.00060 3.13942 D98 -0.00227 -0.00003 -0.00090 0.00048 -0.00041 -0.00268 D99 -0.00177 0.00003 0.00071 -0.00039 0.00032 -0.00145 D100 3.14032 -0.00003 -0.00053 -0.00016 -0.00069 3.13963 D101 -3.12917 -0.00001 0.00061 -0.00092 -0.00031 -3.12948 D102 0.02666 0.00001 0.00151 -0.00164 -0.00013 0.02654 D103 0.00913 0.00001 0.00037 -0.00026 0.00011 0.00924 D104 -3.11822 0.00002 0.00128 -0.00099 0.00029 -3.11792 D105 3.13082 0.00000 -0.00077 0.00104 0.00027 3.13109 D106 -0.00741 -0.00000 -0.00122 0.00139 0.00017 -0.00724 D107 -0.00757 -0.00001 -0.00055 0.00041 -0.00014 -0.00771 D108 3.13739 -0.00002 -0.00100 0.00076 -0.00024 3.13715 D109 -0.00440 -0.00000 0.00009 -0.00013 -0.00004 -0.00444 D110 -3.13931 0.00001 0.00031 -0.00018 0.00013 -3.13919 D111 3.12313 -0.00001 -0.00082 0.00060 -0.00022 3.12291 D112 -0.01179 -0.00001 -0.00060 0.00054 -0.00005 -0.01184 D113 0.00131 0.00001 0.00027 -0.00017 0.00010 0.00142 D114 -3.13800 -0.00000 -0.00005 -0.00005 -0.00011 -3.13811 D115 3.13947 0.00001 0.00072 -0.00051 0.00021 3.13968 D116 0.00016 0.00000 0.00040 -0.00040 -0.00000 0.00015 D117 -0.00201 -0.00000 -0.00037 0.00038 0.00000 -0.00200 D118 -3.14088 0.00001 -0.00003 0.00029 0.00025 -3.14063 D119 3.13296 -0.00001 -0.00058 0.00042 -0.00016 3.13280 D120 -0.00592 0.00000 -0.00024 0.00033 0.00009 -0.00583 D121 0.00354 -0.00000 0.00020 -0.00023 -0.00003 0.00351 D122 -3.14077 -0.00001 -0.00015 -0.00014 -0.00028 -3.14106 D123 -3.14032 0.00001 0.00052 -0.00034 0.00018 -3.14014 D124 -0.00144 -0.00000 0.00017 -0.00025 -0.00008 -0.00152 Item Value Threshold Converged? Maximum Force 0.000960 0.000002 NO RMS Force 0.000215 0.000001 NO Maximum Displacement 0.068862 0.000006 NO RMS Displacement 0.018063 0.000004 NO Predicted change in Energy=-2.399725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743295 -1.675968 2.616139 2 9 0 -3.548185 -0.960437 1.775838 3 9 0 -6.973178 -0.887440 -1.421341 4 8 0 -0.778590 0.242164 -1.239555 5 7 0 -2.095580 1.982528 0.738113 6 7 0 1.546796 -1.082001 0.256339 7 7 0 -1.820220 2.685380 -0.381649 8 7 0 -3.677247 3.490658 0.616242 9 7 0 8.588309 0.999011 -1.706933 10 6 0 -1.493722 -0.231487 -0.124200 11 6 0 -0.879185 -1.602682 0.284138 12 6 0 -1.344988 0.785711 1.035277 13 6 0 -2.975454 -0.421907 -0.463450 14 6 0 -0.801266 -2.550920 -0.913710 15 6 0 0.479097 -1.431612 0.902355 16 6 0 -3.931667 -0.772767 0.489467 17 6 0 -3.434110 -0.237297 -1.768905 18 6 0 2.642061 -0.980599 1.081841 19 6 0 -5.276923 -0.934885 0.200080 20 6 0 -4.774076 -0.390415 -2.111678 21 6 0 -3.211491 2.464172 1.307371 22 6 0 2.393223 -1.264061 2.402149 23 6 0 -5.676368 -0.736769 -1.115356 24 6 0 3.927661 -0.572838 0.502651 25 6 0 -2.796534 3.579048 -0.407270 26 6 0 5.125806 -0.659450 1.227283 27 6 0 3.961522 -0.079327 -0.810479 28 6 0 6.325766 -0.255033 0.664197 29 6 0 5.156672 0.326316 -1.384085 30 6 0 6.346640 0.242269 -0.647414 31 6 0 7.582274 0.659316 -1.232263 32 1 0 -1.545252 -2.026612 1.043186 33 1 0 -0.288572 1.044868 1.138812 34 1 0 -1.711398 0.385487 1.979378 35 1 0 -0.122620 -2.146061 -1.665796 36 1 0 -1.788981 -2.681897 -1.363548 37 1 0 -0.430289 -3.529353 -0.597507 38 1 0 -0.972237 1.196404 -1.311942 39 1 0 -2.705116 0.027349 -2.526876 40 1 0 -5.986381 -1.203211 0.974241 41 1 0 -5.121650 -0.245439 -3.128794 42 1 0 -3.632958 2.045009 2.210011 43 1 0 3.073844 -1.242398 3.241821 44 1 0 -2.864903 4.320475 -1.191011 45 1 0 5.126486 -1.058697 2.236791 46 1 0 3.032917 -0.018232 -1.368132 47 1 0 7.250450 -0.326030 1.227956 48 1 0 5.177918 0.710476 -2.399004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431128 0.000000 3 F 8.744539 4.685921 0.000000 4 O 4.567465 4.267260 6.299362 0.000000 5 N 4.997078 3.442089 6.057303 2.945251 0.000000 6 N 2.562629 5.318128 8.685759 3.065702 4.784386 7 N 5.880450 4.575215 6.356018 2.791111 1.350441 8 N 7.087651 4.601474 5.846592 4.732749 2.188831 9 N 9.348193 12.777466 15.678015 9.409042 11.004138 10 C 3.821024 2.891770 5.668976 1.407045 2.451057 11 C 2.841838 3.124294 6.368436 2.394831 3.813062 12 C 3.594427 2.907153 6.364820 2.406473 1.443630 13 C 4.988550 2.373278 4.137157 2.422714 2.828293 14 C 3.951080 4.160394 6.412282 2.812118 4.995590 15 C 1.751161 4.147768 7.825093 2.995176 4.279286 16 C 5.214765 1.355370 3.593762 3.736509 3.320345 17 C 6.224877 3.619551 3.615037 2.749887 3.606165 18 C 2.538291 6.229060 9.936167 4.311018 5.598527 19 C 6.529132 2.339274 2.347027 4.867545 4.349911 20 C 7.378772 4.115886 2.357891 4.138195 4.574551 21 C 5.873157 3.472862 5.729700 4.164512 1.342123 22 C 1.713979 5.982039 10.123754 5.058767 5.784350 23 C 7.484532 3.596971 1.340911 4.996195 4.863329 24 C 3.977929 7.593387 11.073798 5.084123 6.547119 25 C 7.020440 5.092923 6.198565 3.987430 2.086172 26 C 4.708358 8.696530 12.387599 6.462205 7.705047 27 C 4.964671 7.991314 10.981523 4.770338 6.583150 28 C 6.082197 9.961338 13.476324 7.371795 8.713852 29 C 6.284014 9.349620 12.190482 5.937618 7.735756 30 C 6.762240 10.257983 13.390024 7.149793 8.730364 31 C 8.187514 11.642998 14.638626 8.371267 9.964644 32 H 2.799031 2.384377 6.069101 3.308478 4.058218 33 H 3.263464 3.879707 7.414320 2.557554 2.074860 34 H 3.268115 2.286204 6.393087 3.354431 2.058853 35 H 4.393832 4.998505 6.969507 2.513085 5.168810 36 H 4.823092 3.989232 5.486285 3.096190 5.125217 37 H 3.890996 4.685443 7.104069 3.841598 5.910830 38 H 5.159786 4.563098 6.353398 0.976378 2.466296 39 H 6.422105 4.494423 4.502821 2.326982 3.854143 40 H 6.943188 2.578041 2.610037 5.840470 5.034185 41 H 8.333561 5.200234 2.599176 4.761213 5.392023 42 H 5.758664 3.037828 5.739603 4.826715 2.129300 43 H 2.451719 6.788217 11.082136 6.093268 6.587234 44 H 7.966857 6.095662 6.637270 4.581232 3.127199 45 H 4.442667 8.687465 12.641721 6.974750 7.978303 46 H 4.885168 7.354129 10.043918 3.822555 5.894132 47 H 6.789142 10.831120 14.479141 8.418844 9.639381 48 H 7.107225 9.816626 12.294645 6.086348 8.022680 6 7 8 9 10 6 N 0.000000 7 N 5.092836 0.000000 8 N 6.951933 2.256726 0.000000 9 N 7.600524 10.627215 12.729860 0.000000 10 C 3.180083 2.946353 4.378402 10.279422 0.000000 11 C 2.481384 4.440303 5.820786 10.018314 1.557103 12 C 3.529519 2.417078 3.596076 10.307066 1.549581 13 C 4.626507 3.316095 4.119030 11.716906 1.531954 14 C 3.006680 5.360988 6.863868 10.069525 2.546093 15 C 1.295973 4.887243 6.448705 8.858648 2.527079 16 C 5.492133 4.144373 4.272890 12.834063 2.571604 17 C 5.442844 3.615406 4.432346 12.085978 2.543658 18 C 1.375261 5.957613 7.755164 6.859591 4.372688 19 C 6.825536 5.039198 4.724149 14.128741 3.861676 20 C 6.785220 4.602041 4.869016 13.440523 3.838757 21 C 6.026716 2.199399 1.322218 12.266541 3.502386 22 C 2.313890 6.410984 7.915013 7.770788 4.749420 23 C 7.360355 5.207620 4.986588 14.382070 4.328075 24 C 2.447129 6.666041 8.623197 5.392088 5.468167 25 C 6.405487 1.323816 1.353162 11.745653 4.037032 26 C 3.732372 7.875521 9.751437 4.832086 6.769624 27 C 2.823890 6.423086 8.551673 4.834626 5.500346 28 C 4.867113 8.723354 10.681422 3.509129 7.859168 29 C 4.207797 7.432838 9.594399 3.511821 6.791626 30 C 5.060530 8.528600 10.612595 2.592358 7.872069 31 C 6.455627 9.655847 11.756287 1.163104 9.186677 32 H 3.327488 4.930378 5.930258 10.927334 2.141943 33 H 2.944641 2.710908 4.211661 9.321985 2.162560 34 H 3.967142 3.297847 3.919794 10.956700 2.202971 35 H 2.759306 5.279554 7.043839 9.261396 2.814610 36 H 4.038701 5.456442 6.751708 11.016131 2.761824 37 H 3.259976 6.371923 7.829206 10.152439 3.497259 38 H 3.741145 1.949761 4.037149 9.570738 1.929133 39 H 5.201510 3.528479 4.776897 11.364766 2.703207 40 H 7.568278 5.858026 5.243345 14.981992 4.725972 41 H 7.525100 5.199610 5.483614 13.839557 4.710589 42 H 6.358057 3.226886 2.152199 12.876178 3.899655 43 H 3.357188 7.246298 8.652902 7.741021 5.763219 44 H 7.123528 2.102372 2.148177 11.936263 4.872226 45 H 4.091077 8.314509 10.041341 5.636608 7.077125 46 H 2.445213 5.642305 7.827921 5.657910 4.699288 47 H 5.834998 9.692083 11.591198 3.487001 8.848604 48 H 4.842403 7.546119 9.758846 3.491845 7.111456 11 12 13 14 15 11 C 0.000000 12 C 2.546684 0.000000 13 C 2.519417 2.522488 0.000000 14 C 1.529727 3.902216 3.076122 0.000000 15 C 1.502128 2.874278 3.849526 2.488025 0.000000 16 C 3.169947 3.068822 1.394811 3.863955 4.478771 17 C 3.550619 3.643407 1.395944 3.607780 4.886226 18 C 3.663672 4.361029 5.852908 4.278390 2.216764 19 C 4.448946 4.372427 2.449526 4.887086 5.819939 20 C 4.730718 4.800546 2.439813 4.678261 6.145267 21 C 4.798537 2.524897 3.394256 5.991122 5.381599 22 C 3.912709 4.477066 6.143580 4.780762 2.437485 23 C 5.071623 5.069914 2.796258 5.205616 6.514884 24 C 4.920782 5.470847 6.972025 5.318048 3.576291 25 C 5.568177 3.462754 4.005348 6.466381 6.127935 26 C 6.151352 6.632988 8.279216 6.579642 4.721623 27 C 5.191458 5.684554 6.954094 5.366896 4.109716 28 C 7.339750 7.749924 9.370813 7.652155 5.968635 29 C 6.552524 6.952405 8.218204 6.633005 5.495256 30 C 7.515596 7.892269 9.347535 7.678891 6.295374 31 C 8.888892 9.211608 10.640759 8.982807 7.706083 32 H 1.095225 2.819455 2.624978 2.158207 2.114674 33 H 2.844084 1.092655 3.455142 4.171977 2.603494 34 H 2.742122 1.088927 2.866554 4.221467 3.043040 35 H 2.160994 4.169564 3.543587 1.090919 2.732746 36 H 2.169632 4.239787 2.706557 1.093202 3.441178 37 H 2.165841 4.703449 4.018962 1.093132 2.734426 38 H 3.223509 2.411857 2.711411 3.772302 3.730409 39 H 3.727308 3.887673 2.129000 3.588095 4.901776 40 H 5.169068 5.049957 3.426817 5.680326 6.469910 41 H 5.611481 5.715413 3.426566 5.374715 7.001824 42 H 4.959627 2.863676 3.696671 6.236881 5.541286 43 H 4.950166 5.339301 7.141166 5.830707 3.498803 44 H 6.418951 4.445342 4.799141 7.179942 6.975028 45 H 6.338522 6.835601 8.563774 6.876817 4.849537 46 H 4.532662 5.058532 6.089493 4.617572 3.697939 47 H 8.283212 8.669178 10.365286 8.623629 6.868737 48 H 7.017011 7.372127 8.456130 6.970899 6.129147 16 17 18 19 20 16 C 0.000000 17 C 2.373718 0.000000 18 C 6.603635 6.752710 0.000000 19 C 1.385547 2.785586 7.968055 0.000000 20 C 2.760761 1.391563 8.096046 2.427659 0.000000 21 C 3.415464 4.100118 6.795688 4.128643 4.720195 22 C 6.626006 7.239457 1.373129 7.986777 8.515167 23 C 2.370809 2.388372 8.607171 1.388949 1.388074 24 C 7.861882 7.711564 1.467821 9.216670 9.087806 25 C 4.585953 4.101835 7.251630 5.186213 4.751034 26 C 9.088181 9.078960 2.508641 10.456949 10.451254 27 C 8.029517 7.459148 2.476721 9.332849 8.837452 28 C 10.271977 10.058602 3.777640 11.631853 11.442478 29 C 9.344308 8.617846 3.756606 10.628270 9.983128 30 C 10.390688 9.856510 4.267275 11.713717 11.234531 31 C 11.729708 11.065831 5.696500 13.036565 12.432003 32 H 2.752037 3.831095 4.316158 3.978450 4.801626 33 H 4.122813 4.471372 3.562916 5.448329 5.722366 34 H 2.913929 4.171957 4.650200 4.197887 5.169020 35 H 4.586931 3.823608 4.068325 5.613847 4.991708 36 H 3.416072 2.974363 5.339332 4.202705 3.836845 37 H 4.586930 4.607900 4.330784 5.554932 5.569032 38 H 3.985089 2.885330 4.851050 5.035765 4.196612 39 H 3.353050 1.084430 6.529250 3.869932 2.151165 40 H 2.154562 3.869358 8.631983 1.083815 3.413681 41 H 3.845250 2.167293 8.862568 3.403064 1.084597 42 H 3.315020 4.591322 7.057119 3.952495 5.090230 43 H 7.541432 8.274725 2.218218 8.892810 9.538117 44 H 5.468374 4.629390 7.974578 5.947419 5.165759 45 H 9.229573 9.487048 2.740871 10.601624 10.834062 46 H 7.247443 6.483135 2.661068 8.506056 7.851148 47 H 11.215377 11.097245 4.656937 12.584209 12.479844 48 H 9.670978 8.686905 4.626725 10.897989 10.016821 21 22 23 24 25 21 C 0.000000 22 C 6.819904 0.000000 23 C 4.710759 8.818684 0.000000 24 C 7.799904 2.537790 9.740750 0.000000 25 C 2.086895 7.634273 5.236517 7.954930 0.000000 26 C 8.903592 3.035271 11.053547 1.402906 9.132365 27 C 7.899797 3.766183 9.665097 1.403215 7.695297 28 C 9.938160 4.416278 12.142904 2.424460 9.953119 29 C 9.046575 4.949900 10.888394 2.424607 8.648000 30 C 10.005794 5.215205 12.071877 2.799733 9.735984 31 C 11.234439 6.620769 13.332454 4.228986 10.813191 32 H 4.797217 4.235546 4.836231 5.688446 5.923931 33 H 3.253658 3.757552 6.106050 4.560515 3.886169 34 H 2.650058 4.443834 5.153429 5.907461 4.131881 35 H 6.295641 4.863699 5.756146 4.856127 6.442870 36 H 5.969872 5.803581 4.353953 6.372662 6.413195 37 H 6.876481 4.701245 5.965571 5.379876 7.494309 38 H 3.671824 5.583429 5.089662 5.516518 3.134243 39 H 4.571211 7.208058 3.377070 7.316557 4.137107 40 H 4.610931 8.500611 2.163352 9.945250 5.912166 41 H 5.538074 9.386280 2.145471 9.756261 5.238279 42 H 1.080783 6.877625 4.792899 8.181147 3.146910 43 H 7.548921 1.081094 9.788099 2.946246 8.427547 44 H 3.131756 8.470285 5.786690 8.541190 1.081036 45 H 9.099247 2.745950 11.315573 2.163442 9.553741 46 H 7.232792 4.021979 8.742531 2.146621 6.917093 47 H 10.827915 5.084415 13.143913 3.409971 10.902544 48 H 9.337819 5.891043 11.025326 3.410225 8.705607 26 27 28 29 30 26 C 0.000000 27 C 2.417556 0.000000 28 C 1.385830 2.791988 0.000000 29 C 2.791404 1.386346 2.429034 0.000000 30 C 2.412058 2.412220 1.402878 1.402060 0.000000 31 C 3.717896 3.719320 2.451817 2.453056 1.429254 32 H 6.812198 6.128014 8.076822 7.506244 8.383788 33 H 5.676973 4.809038 6.757550 6.044172 6.918151 34 H 6.957363 6.338878 8.169209 7.647664 8.476587 35 H 6.174617 4.656519 7.112421 5.836346 6.970835 36 H 7.656172 6.336208 8.709221 7.569139 8.674786 37 H 6.514322 5.588921 7.612973 6.833668 7.755926 38 H 6.861340 5.120638 7.698873 6.190782 7.410664 39 H 8.711415 6.884872 9.582251 7.950036 9.247317 40 H 11.128360 10.169027 12.352495 11.492118 12.522882 41 H 11.142584 9.375830 12.059445 10.441016 11.743798 42 H 9.219317 8.444661 10.337114 9.650338 10.535992 43 H 2.934065 4.308346 4.265446 5.310183 5.295430 44 H 9.721071 8.130383 10.432903 8.963049 10.088596 45 H 1.085589 3.406195 2.134761 3.876844 3.391154 46 H 3.395221 1.084903 3.876763 2.151581 3.401184 47 H 2.150647 3.877258 1.085313 3.410604 2.157973 48 H 3.876773 2.151004 3.410712 1.085398 2.157126 31 32 33 34 35 31 C 0.000000 32 H 9.782822 0.000000 33 H 8.229269 3.319997 0.000000 34 H 9.836766 2.592736 1.779260 0.000000 35 H 8.211180 3.062146 4.251517 4.713835 0.000000 36 H 9.949943 2.506226 4.733055 4.537623 1.776298 37 H 9.063610 2.488623 4.894730 4.858760 1.774654 38 H 8.571725 4.032718 2.548834 3.469400 3.466863 39 H 10.387772 4.278948 4.506917 4.628398 3.483455 40 H 13.872493 4.517341 6.127476 4.670090 6.499420 41 H 12.876533 5.776558 6.575409 6.174246 5.544640 42 H 11.813164 4.722086 3.651393 2.549431 6.701449 43 H 6.630225 5.175426 4.578218 5.209829 5.926103 44 H 11.070198 6.857014 4.774427 5.183249 7.040002 45 H 4.584409 6.846432 5.912140 6.993467 6.630660 46 H 4.601541 5.550467 4.295025 5.820424 3.817548 47 H 2.670897 8.960496 7.663169 9.021397 8.127021 48 H 2.672981 8.033762 6.520006 8.169365 6.065731 36 37 38 39 40 36 H 0.000000 37 H 1.775117 0.000000 38 H 3.963705 4.810084 0.000000 39 H 3.087500 4.641921 2.417773 0.000000 40 H 5.026922 6.225069 6.010526 4.953665 0.000000 41 H 4.489890 6.261020 4.753682 2.505265 4.301160 42 H 6.205983 7.015180 4.494855 5.231629 4.197220 43 H 6.850449 5.678869 6.561653 8.263566 9.339761 44 H 7.086649 8.240108 3.654672 4.499000 6.703958 45 H 7.963723 6.709332 7.407659 9.230710 11.185290 46 H 5.508705 4.991556 4.185661 5.854041 9.393542 47 H 9.694189 8.519820 8.739649 10.645982 13.268290 48 H 7.817803 7.257653 6.264363 7.913612 11.818738 41 42 43 44 45 41 H 0.000000 42 H 5.997099 0.000000 43 H 10.428077 7.540085 0.000000 44 H 5.449357 4.163485 9.266298 0.000000 45 H 11.596343 9.293093 2.292851 10.224852 0.000000 46 H 8.345569 7.841809 4.769898 7.323935 4.296634 47 H 13.117036 11.181898 4.726459 11.391302 2.462879 48 H 10.369546 10.032724 6.329277 8.898220 4.962178 46 47 48 46 H 0.000000 47 H 4.962055 0.000000 48 H 2.488924 4.304017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2869047 0.0632158 0.0603665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.7941337420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.7397866368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000814 -0.001843 0.001634 Rot= 1.000000 0.000004 -0.000031 -0.000044 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1601 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3440 2638. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25218896 A.U. after 10 cycles NFock= 10 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 -0.000131033 0.000001218 0.000027030 2 9 0.000085331 -0.000034865 0.000045754 3 9 0.000110839 0.000010992 0.000041088 4 8 0.000030449 -0.000288287 0.000122651 5 7 -0.000000919 -0.000145738 -0.000041780 6 7 0.000008595 0.000007780 0.000126069 7 7 -0.000007853 0.000087054 0.000129906 8 7 0.000067925 -0.000076606 -0.000047789 9 7 -0.000131598 -0.000040869 0.000057460 10 6 0.000029288 -0.000036140 -0.000080086 11 6 0.000046847 0.000129778 -0.000156941 12 6 -0.000018012 0.000112742 -0.000094263 13 6 0.000047555 -0.000001733 -0.000097350 14 6 -0.000009929 0.000063290 -0.000002157 15 6 0.000225704 -0.000180986 -0.000026183 16 6 0.000000670 0.000040407 -0.000042892 17 6 0.000060955 -0.000047765 0.000103282 18 6 -0.000050419 0.000108915 -0.000121142 19 6 0.000016086 0.000014429 -0.000062262 20 6 -0.000033834 -0.000039390 0.000078524 21 6 0.000079183 0.000337965 -0.000182124 22 6 0.000021933 -0.000053705 -0.000003239 23 6 -0.000146211 0.000001753 -0.000088169 24 6 0.000044220 0.000011791 -0.000070531 25 6 -0.000226956 -0.000070983 0.000192983 26 6 -0.000071565 0.000069847 -0.000169522 27 6 -0.000056758 -0.000067577 0.000158691 28 6 -0.000161165 0.000023960 -0.000131495 29 6 0.000088808 -0.000066263 0.000233356 30 6 0.000017469 0.000001993 0.000002469 31 6 0.000268141 0.000076840 -0.000105494 32 1 -0.000051357 -0.000049191 0.000086316 33 1 0.000009872 -0.000033574 -0.000032922 34 1 -0.000047282 -0.000029949 0.000016100 35 1 -0.000019497 0.000043139 0.000084311 36 1 -0.000083146 0.000032800 -0.000016410 37 1 -0.000002058 -0.000021896 0.000015895 38 1 0.000041425 0.000129692 -0.000002296 39 1 0.000063877 -0.000006108 0.000029200 40 1 0.000009392 0.000006981 -0.000029125 41 1 -0.000013738 -0.000001395 0.000038129 42 1 -0.000047292 0.000008742 0.000006469 43 1 -0.000017628 0.000012029 -0.000036708 44 1 -0.000015842 0.000011342 0.000019996 45 1 -0.000024751 -0.000037522 0.000038958 46 1 -0.000091783 -0.000041610 0.000030611 47 1 0.000035154 0.000024829 -0.000057035 48 1 0.000050908 0.000001843 0.000012669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337965 RMS 0.000088419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298896 RMS 0.000077569 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= -1.98D-05 DEPred=-2.40D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 2.5227D-01 1.7083D-01 Trust test= 8.25D-01 RLast= 5.69D-02 DXMaxT set to 1.71D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00239 0.00358 0.00422 0.00700 0.00753 Eigenvalues --- 0.01085 0.01192 0.01284 0.01447 0.01690 Eigenvalues --- 0.01694 0.01699 0.01756 0.01792 0.01801 Eigenvalues --- 0.01983 0.02056 0.02062 0.02124 0.02131 Eigenvalues --- 0.02150 0.02166 0.02169 0.02174 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02327 0.02371 0.02453 Eigenvalues --- 0.02499 0.02564 0.02589 0.03970 0.04661 Eigenvalues --- 0.04819 0.05427 0.05519 0.05649 0.05698 Eigenvalues --- 0.05975 0.06349 0.07251 0.09112 0.12582 Eigenvalues --- 0.14456 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.16146 0.16804 Eigenvalues --- 0.17120 0.18456 0.19913 0.21772 0.22143 Eigenvalues --- 0.22437 0.22634 0.23295 0.23637 0.23864 Eigenvalues --- 0.24073 0.24273 0.24624 0.24784 0.24946 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25339 Eigenvalues --- 0.26087 0.26903 0.28031 0.29262 0.29473 Eigenvalues --- 0.29581 0.31911 0.32441 0.33154 0.34317 Eigenvalues --- 0.34446 0.34469 0.34496 0.34766 0.35235 Eigenvalues --- 0.35267 0.35328 0.35346 0.35385 0.35453 Eigenvalues --- 0.35502 0.35553 0.35882 0.35888 0.35906 Eigenvalues --- 0.36045 0.39276 0.41081 0.41539 0.42239 Eigenvalues --- 0.42835 0.42993 0.44120 0.45272 0.45633 Eigenvalues --- 0.46495 0.46636 0.47094 0.47352 0.47601 Eigenvalues --- 0.47670 0.47897 0.48073 0.49363 0.51790 Eigenvalues --- 0.52500 0.53073 0.55119 0.56208 0.59080 Eigenvalues --- 0.61247 0.65074 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.06933134D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29584 0.29911 0.18651 0.21854 Iteration 1 RMS(Cart)= 0.01002643 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30921 -0.00003 0.00069 -0.00074 -0.00005 3.30917 R2 3.23895 0.00010 0.00066 -0.00048 0.00018 3.23913 R3 2.56128 0.00007 0.00062 -0.00051 0.00011 2.56138 R4 2.53395 -0.00012 -0.00098 0.00084 -0.00014 2.53381 R5 2.65893 -0.00011 -0.00080 0.00056 -0.00024 2.65869 R6 1.84509 0.00012 0.00003 0.00004 0.00008 1.84516 R7 2.55196 -0.00007 0.00009 -0.00029 -0.00020 2.55176 R8 2.72807 0.00019 -0.00043 0.00064 0.00021 2.72827 R9 2.53624 0.00009 0.00055 -0.00037 0.00018 2.53643 R10 2.44903 -0.00014 -0.00068 0.00052 -0.00016 2.44888 R11 2.59887 -0.00020 -0.00024 -0.00008 -0.00032 2.59855 R12 2.50165 0.00009 0.00008 0.00004 0.00012 2.50177 R13 2.49863 -0.00019 -0.00074 0.00041 -0.00033 2.49830 R14 2.55711 -0.00026 -0.00034 0.00002 -0.00032 2.55679 R15 2.19795 -0.00015 -0.00015 0.00007 -0.00008 2.19787 R16 2.94250 -0.00009 0.00053 -0.00092 -0.00039 2.94211 R17 2.92828 0.00008 -0.00007 0.00022 0.00015 2.92843 R18 2.89497 -0.00019 -0.00024 -0.00005 -0.00029 2.89468 R19 2.89077 -0.00014 0.00001 -0.00031 -0.00030 2.89047 R20 2.83861 -0.00001 -0.00008 0.00000 -0.00008 2.83853 R21 2.06967 0.00011 0.00031 -0.00008 0.00023 2.06991 R22 2.06482 -0.00000 0.00007 -0.00005 0.00002 2.06484 R23 2.05777 0.00004 0.00011 -0.00006 0.00005 2.05782 R24 2.63581 -0.00009 -0.00041 0.00036 -0.00005 2.63576 R25 2.63795 -0.00018 -0.00005 -0.00023 -0.00028 2.63767 R26 2.06154 -0.00005 -0.00011 0.00005 -0.00006 2.06147 R27 2.06585 0.00008 0.00006 0.00005 0.00012 2.06597 R28 2.06572 0.00002 0.00001 0.00003 0.00005 2.06577 R29 2.61830 0.00001 -0.00016 0.00018 0.00003 2.61833 R30 2.62967 0.00005 -0.00019 0.00023 0.00005 2.62972 R31 2.04928 0.00002 0.00007 -0.00003 0.00005 2.04932 R32 2.59484 0.00004 -0.00010 0.00018 0.00007 2.59491 R33 2.77378 -0.00004 0.00000 -0.00011 -0.00010 2.77368 R34 2.62473 -0.00003 0.00019 -0.00026 -0.00007 2.62466 R35 2.04811 -0.00003 -0.00002 -0.00004 -0.00006 2.04806 R36 2.62308 -0.00006 0.00014 -0.00025 -0.00011 2.62297 R37 2.04959 -0.00003 0.00002 -0.00008 -0.00006 2.04953 R38 2.04238 0.00002 0.00011 -0.00009 0.00001 2.04240 R39 2.04297 -0.00004 -0.00003 -0.00006 -0.00008 2.04289 R40 2.65111 -0.00014 -0.00039 0.00018 -0.00021 2.65090 R41 2.65169 -0.00025 -0.00005 -0.00036 -0.00040 2.65129 R42 2.04286 -0.00001 0.00003 -0.00007 -0.00004 2.04282 R43 2.61884 0.00004 -0.00009 0.00016 0.00007 2.61891 R44 2.05147 0.00005 0.00020 -0.00011 0.00009 2.05156 R45 2.61981 0.00011 -0.00009 0.00025 0.00016 2.61998 R46 2.05017 0.00006 0.00011 0.00002 0.00012 2.05029 R47 2.65106 -0.00017 -0.00015 -0.00011 -0.00026 2.65079 R48 2.05094 -0.00000 0.00008 -0.00008 -0.00001 2.05094 R49 2.64951 -0.00012 -0.00014 -0.00003 -0.00017 2.64934 R50 2.05111 -0.00001 0.00010 -0.00013 -0.00003 2.05108 R51 2.70090 0.00015 0.00021 0.00004 0.00025 2.70115 A1 1.56031 -0.00011 -0.00036 0.00010 -0.00026 1.56005 A2 1.86185 0.00006 0.00092 -0.00103 -0.00011 1.86174 A3 2.08995 0.00024 0.00002 0.00031 0.00033 2.09028 A4 1.91182 -0.00019 -0.00044 0.00015 -0.00029 1.91153 A5 2.26856 -0.00005 0.00052 -0.00050 0.00002 2.26858 A6 1.95714 0.00005 0.00057 -0.00056 0.00001 1.95715 A7 1.78955 0.00001 0.00036 -0.00062 -0.00027 1.78929 A8 1.78934 -0.00006 0.00058 -0.00120 -0.00062 1.78873 A9 1.87940 -0.00012 0.00026 -0.00091 -0.00065 1.87875 A10 1.90009 0.00001 0.00043 -0.00040 0.00003 1.90012 A11 1.93680 0.00010 0.00029 -0.00027 0.00002 1.93682 A12 1.92192 0.00021 0.00032 0.00034 0.00066 1.92258 A13 1.90746 -0.00013 -0.00124 0.00070 -0.00054 1.90692 A14 1.91785 -0.00007 -0.00005 0.00052 0.00047 1.91832 A15 1.93973 -0.00022 -0.00067 -0.00013 -0.00081 1.93892 A16 1.94391 0.00014 0.00011 0.00004 0.00015 1.94406 A17 1.85729 0.00004 -0.00013 0.00039 0.00025 1.85754 A18 1.92496 0.00003 -0.00005 -0.00007 -0.00012 1.92484 A19 1.91106 0.00003 0.00049 -0.00034 0.00015 1.91121 A20 1.88469 -0.00003 0.00028 0.00014 0.00042 1.88512 A21 1.91801 0.00030 0.00056 0.00010 0.00066 1.91867 A22 1.90240 0.00001 0.00039 0.00003 0.00041 1.90282 A23 1.88412 -0.00016 0.00001 -0.00045 -0.00044 1.88368 A24 1.89589 -0.00011 -0.00067 0.00031 -0.00036 1.89552 A25 1.95538 -0.00009 -0.00039 0.00013 -0.00026 1.95512 A26 1.90747 0.00006 0.00013 -0.00012 0.00002 1.90748 A27 2.14486 -0.00005 0.00012 0.00011 0.00023 2.14509 A28 2.10418 0.00000 -0.00020 -0.00006 -0.00026 2.10392 A29 2.03412 0.00005 0.00009 -0.00005 0.00004 2.03416 A30 1.91929 -0.00011 -0.00122 0.00070 -0.00052 1.91876 A31 1.92886 -0.00004 0.00005 -0.00018 -0.00013 1.92873 A32 1.92369 0.00002 0.00022 -0.00006 0.00016 1.92385 A33 1.89953 0.00006 0.00040 -0.00027 0.00013 1.89966 A34 1.89703 0.00005 0.00032 -0.00016 0.00016 1.89719 A35 1.89485 0.00003 0.00025 -0.00005 0.00020 1.89505 A36 1.98361 0.00007 -0.00010 0.00032 0.00022 1.98383 A37 2.12152 0.00007 0.00051 -0.00040 0.00011 2.12163 A38 2.17795 -0.00014 -0.00044 0.00008 -0.00036 2.17759 A39 2.08205 -0.00007 -0.00022 0.00023 0.00001 2.08206 A40 2.04512 0.00009 0.00023 -0.00017 0.00006 2.04518 A41 2.15598 -0.00003 -0.00000 -0.00006 -0.00007 2.15591 A42 2.13197 -0.00002 -0.00014 0.00012 -0.00002 2.13196 A43 2.05449 -0.00006 -0.00112 0.00083 -0.00028 2.05421 A44 2.09670 0.00008 0.00125 -0.00095 0.00030 2.09700 A45 2.00162 -0.00004 -0.00028 0.00020 -0.00009 2.00153 A46 2.07278 -0.00012 -0.00041 0.00003 -0.00038 2.07240 A47 2.20866 0.00015 0.00070 -0.00023 0.00047 2.20913 A48 2.04918 0.00002 0.00026 -0.00017 0.00010 2.04927 A49 2.11220 0.00000 0.00012 -0.00010 0.00002 2.11222 A50 2.12181 -0.00002 -0.00039 0.00027 -0.00012 2.12169 A51 2.06756 0.00003 0.00034 -0.00024 0.00010 2.06765 A52 2.12336 0.00001 0.00035 -0.00029 0.00006 2.12342 A53 2.09227 -0.00004 -0.00069 0.00053 -0.00016 2.09211 A54 1.92813 0.00017 -0.00004 0.00062 0.00058 1.92872 A55 2.14039 -0.00004 -0.00012 0.00005 -0.00008 2.14032 A56 2.21464 -0.00013 0.00017 -0.00067 -0.00050 2.21413 A57 1.92208 0.00002 0.00018 -0.00006 0.00012 1.92220 A58 2.11051 0.00000 0.00042 -0.00045 -0.00003 2.11048 A59 2.25053 -0.00002 -0.00060 0.00051 -0.00009 2.25043 A60 2.06942 0.00001 0.00024 -0.00021 0.00003 2.06944 A61 2.08622 0.00005 0.00031 -0.00019 0.00012 2.08634 A62 2.12755 -0.00005 -0.00055 0.00040 -0.00015 2.12740 A63 2.12593 0.00015 0.00037 0.00011 0.00048 2.12641 A64 2.08070 -0.00011 -0.00045 0.00010 -0.00035 2.08035 A65 2.07655 -0.00004 0.00009 -0.00022 -0.00013 2.07642 A66 2.00564 0.00007 -0.00045 0.00105 0.00061 2.00625 A67 2.12195 -0.00001 0.00029 -0.00047 -0.00019 2.12176 A68 2.15557 -0.00006 0.00015 -0.00058 -0.00042 2.15515 A69 2.10785 0.00003 -0.00002 0.00010 0.00009 2.10794 A70 2.09851 -0.00005 -0.00034 0.00018 -0.00016 2.09835 A71 2.07673 0.00001 0.00035 -0.00028 0.00007 2.07680 A72 2.10703 -0.00002 -0.00039 0.00031 -0.00008 2.10695 A73 2.07164 -0.00008 -0.00076 0.00041 -0.00035 2.07128 A74 2.10451 0.00010 0.00115 -0.00072 0.00043 2.10495 A75 2.09003 0.00008 0.00032 -0.00010 0.00022 2.09025 A76 2.10317 0.00003 0.00042 -0.00021 0.00021 2.10338 A77 2.08997 -0.00011 -0.00075 0.00032 -0.00043 2.08954 A78 2.09064 0.00012 0.00062 -0.00025 0.00037 2.09101 A79 2.10287 -0.00001 0.00016 -0.00012 0.00005 2.10292 A80 2.08967 -0.00011 -0.00078 0.00036 -0.00042 2.08926 A81 2.09423 -0.00017 -0.00063 0.00015 -0.00048 2.09376 A82 2.09310 0.00007 0.00016 0.00003 0.00019 2.09329 A83 2.09585 0.00010 0.00047 -0.00019 0.00029 2.09613 A84 3.14053 0.00001 0.00004 0.00012 0.00016 3.14070 A85 3.14089 -0.00000 -0.00006 -0.00006 -0.00012 3.14077 D1 0.00570 -0.00001 -0.00038 -0.00014 -0.00052 0.00518 D2 -3.12131 0.00003 0.00140 0.00007 0.00147 -3.11985 D3 -0.00545 0.00002 0.00067 -0.00025 0.00042 -0.00503 D4 3.12452 -0.00000 0.00020 -0.00032 -0.00013 3.12439 D5 -2.83892 -0.00009 0.00167 -0.00110 0.00058 -2.83834 D6 -0.75552 0.00010 0.00245 -0.00144 0.00101 -0.75451 D7 1.35736 0.00009 0.00285 -0.00122 0.00163 1.35899 D8 3.00299 -0.00004 -0.00028 -0.00017 -0.00045 3.00254 D9 0.01628 -0.00006 -0.00095 0.00015 -0.00080 0.01548 D10 -1.01891 -0.00003 -0.00245 0.00284 0.00038 -1.01853 D11 1.05691 0.00002 -0.00271 0.00329 0.00058 1.05749 D12 3.12702 0.00000 -0.00232 0.00290 0.00058 3.12760 D13 1.93180 -0.00001 -0.00174 0.00253 0.00079 1.93259 D14 -2.27556 0.00004 -0.00199 0.00298 0.00099 -2.27457 D15 -0.20546 0.00002 -0.00161 0.00260 0.00099 -0.20446 D16 -0.02386 0.00006 0.00101 -0.00022 0.00079 -0.02306 D17 3.12465 0.00002 -0.00048 0.00041 -0.00007 3.12459 D18 -2.98976 0.00001 0.00032 0.00004 0.00036 -2.98939 D19 0.15876 -0.00004 -0.00116 0.00067 -0.00050 0.15826 D20 -0.00420 0.00000 -0.00003 0.00050 0.00047 -0.00374 D21 3.12226 -0.00004 -0.00187 0.00028 -0.00159 3.12067 D22 -0.00016 0.00001 0.00058 -0.00071 -0.00014 -0.00030 D23 -3.12578 0.00000 0.00031 -0.00038 -0.00007 -3.12585 D24 -0.00398 0.00004 0.00061 -0.00005 0.00056 -0.00342 D25 3.13043 0.00001 0.00006 -0.00004 0.00002 3.13046 D26 0.01976 -0.00003 -0.00058 0.00016 -0.00042 0.01934 D27 -3.12912 0.00001 0.00098 -0.00049 0.00049 -3.12863 D28 -0.00969 -0.00000 -0.00004 -0.00006 -0.00010 -0.00980 D29 3.13924 0.00002 0.00052 -0.00007 0.00045 3.13968 D30 -0.90706 -0.00003 -0.00578 0.00042 -0.00536 -0.91242 D31 1.24687 -0.00004 -0.00624 0.00025 -0.00599 1.24089 D32 -2.98641 0.00003 -0.00592 0.00067 -0.00525 -2.99166 D33 -2.97650 -0.00009 -0.00664 0.00125 -0.00539 -2.98189 D34 -0.82257 -0.00010 -0.00710 0.00108 -0.00601 -0.82858 D35 1.22733 -0.00004 -0.00677 0.00150 -0.00527 1.22206 D36 1.19840 -0.00005 -0.00599 -0.00004 -0.00604 1.19236 D37 -2.93085 -0.00006 -0.00645 -0.00021 -0.00666 -2.93752 D38 -0.88095 0.00000 -0.00613 0.00021 -0.00592 -0.88688 D39 1.24116 0.00014 0.00258 0.00580 0.00837 1.24953 D40 -0.83867 0.00003 0.00218 0.00552 0.00770 -0.83096 D41 -2.94755 0.00008 0.00272 0.00538 0.00810 -2.93945 D42 -2.98533 0.00012 0.00334 0.00465 0.00799 -2.97734 D43 1.21803 0.00001 0.00294 0.00437 0.00732 1.22535 D44 -0.89085 0.00006 0.00348 0.00423 0.00771 -0.88314 D45 -0.88329 0.00005 0.00198 0.00606 0.00804 -0.87525 D46 -2.96311 -0.00007 0.00159 0.00578 0.00737 -2.95575 D47 1.21119 -0.00001 0.00212 0.00564 0.00776 1.21895 D48 -3.04354 -0.00007 0.00130 -0.00421 -0.00290 -3.04644 D49 0.08999 -0.00005 0.00225 -0.00394 -0.00169 0.08830 D50 1.16961 0.00010 0.00158 -0.00336 -0.00178 1.16783 D51 -1.98005 0.00011 0.00253 -0.00310 -0.00057 -1.98061 D52 -0.94116 -0.00003 0.00200 -0.00454 -0.00254 -0.94370 D53 2.19238 -0.00002 0.00294 -0.00428 -0.00133 2.19104 D54 1.11583 0.00003 0.00156 -0.00117 0.00039 1.11622 D55 -0.98168 0.00006 0.00182 -0.00118 0.00064 -0.98104 D56 -3.07621 0.00004 0.00133 -0.00096 0.00036 -3.07585 D57 -1.04891 -0.00002 0.00192 -0.00107 0.00085 -1.04806 D58 3.13677 0.00001 0.00218 -0.00108 0.00110 3.13786 D59 1.04223 -0.00002 0.00168 -0.00087 0.00082 1.04305 D60 -3.12050 -0.00002 0.00130 -0.00099 0.00031 -3.12019 D61 1.06517 0.00000 0.00155 -0.00099 0.00056 1.06573 D62 -1.02936 -0.00002 0.00106 -0.00078 0.00028 -1.02908 D63 1.88907 0.00008 0.00114 -0.00124 -0.00009 1.88898 D64 -1.23626 0.00013 0.00313 -0.00101 0.00212 -1.23414 D65 -2.23179 -0.00008 0.00033 -0.00144 -0.00111 -2.23289 D66 0.92606 -0.00003 0.00231 -0.00121 0.00110 0.92717 D67 -0.14416 -0.00004 0.00107 -0.00181 -0.00074 -0.14490 D68 3.01369 0.00001 0.00306 -0.00158 0.00147 3.01517 D69 -0.00309 -0.00002 0.00054 -0.00083 -0.00029 -0.00339 D70 3.12954 0.00000 0.00083 -0.00039 0.00044 3.12998 D71 -3.13692 -0.00003 -0.00038 -0.00108 -0.00146 -3.13838 D72 -0.00429 -0.00001 -0.00008 -0.00064 -0.00072 -0.00502 D73 -3.13193 -0.00000 -0.00101 0.00065 -0.00036 -3.13229 D74 0.01678 -0.00000 -0.00114 0.00068 -0.00046 0.01633 D75 0.00209 0.00001 -0.00012 0.00090 0.00078 0.00287 D76 -3.13237 0.00001 -0.00025 0.00092 0.00068 -3.13170 D77 3.13578 0.00002 0.00044 0.00045 0.00089 3.13667 D78 -0.00290 0.00002 0.00039 0.00030 0.00069 -0.00221 D79 0.00297 0.00000 0.00016 0.00002 0.00017 0.00315 D80 -3.13571 -0.00000 0.00011 -0.00013 -0.00002 -3.13573 D81 0.00123 -0.00000 0.00023 -0.00052 -0.00029 0.00094 D82 -3.14110 -0.00001 -0.00015 -0.00016 -0.00031 -3.14140 D83 3.13553 -0.00000 0.00036 -0.00054 -0.00019 3.13534 D84 -0.00680 -0.00001 -0.00003 -0.00018 -0.00021 -0.00700 D85 0.00444 -0.00002 -0.00085 0.00059 -0.00026 0.00418 D86 -3.12434 0.00000 -0.00034 0.00068 0.00034 -3.12400 D87 3.12860 -0.00001 -0.00057 0.00023 -0.00034 3.12826 D88 -0.00018 0.00001 -0.00006 0.00032 0.00026 0.00009 D89 -2.95501 0.00000 0.00051 -0.00072 -0.00021 -2.95521 D90 0.18946 -0.00000 0.00093 -0.00125 -0.00033 0.18913 D91 0.20465 -0.00001 0.00022 -0.00034 -0.00013 0.20453 D92 -2.93406 -0.00001 0.00063 -0.00088 -0.00025 -2.93431 D93 -3.14143 -0.00000 0.00007 -0.00016 -0.00009 -3.14152 D94 0.00066 0.00001 -0.00004 0.00040 0.00036 0.00103 D95 -0.00277 0.00000 0.00012 -0.00001 0.00011 -0.00266 D96 3.13933 0.00001 0.00002 0.00055 0.00056 3.13989 D97 3.13942 0.00000 -0.00025 0.00041 0.00015 3.13957 D98 -0.00268 -0.00001 -0.00015 -0.00016 -0.00031 -0.00299 D99 -0.00145 0.00000 0.00012 0.00005 0.00017 -0.00128 D100 3.13963 -0.00000 0.00022 -0.00052 -0.00029 3.13934 D101 -3.12948 0.00000 0.00051 -0.00051 0.00000 -3.12948 D102 0.02654 0.00001 0.00081 -0.00059 0.00022 0.02676 D103 0.00924 0.00000 0.00010 0.00003 0.00012 0.00937 D104 -3.11792 0.00001 0.00039 -0.00005 0.00034 -3.11758 D105 3.13109 -0.00000 -0.00056 0.00051 -0.00005 3.13104 D106 -0.00724 -0.00001 -0.00070 0.00052 -0.00018 -0.00742 D107 -0.00771 -0.00000 -0.00016 -0.00001 -0.00017 -0.00788 D108 3.13715 -0.00001 -0.00030 0.00000 -0.00030 3.13685 D109 -0.00444 0.00000 0.00007 -0.00008 -0.00001 -0.00444 D110 -3.13919 0.00000 0.00005 0.00003 0.00008 -3.13911 D111 3.12291 -0.00001 -0.00023 0.00000 -0.00022 3.12268 D112 -0.01184 -0.00000 -0.00024 0.00011 -0.00014 -0.01198 D113 0.00142 0.00000 0.00005 0.00004 0.00009 0.00151 D114 -3.13811 -0.00000 0.00005 -0.00009 -0.00004 -3.13815 D115 3.13968 0.00001 0.00019 0.00003 0.00023 3.13990 D116 0.00015 0.00000 0.00019 -0.00010 0.00009 0.00025 D117 -0.00200 -0.00000 -0.00018 0.00011 -0.00007 -0.00207 D118 -3.14063 0.00000 -0.00020 0.00027 0.00008 -3.14056 D119 3.13280 -0.00000 -0.00016 0.00000 -0.00015 3.13265 D120 -0.00583 -0.00000 -0.00018 0.00017 -0.00001 -0.00584 D121 0.00351 0.00000 0.00012 -0.00009 0.00003 0.00353 D122 -3.14106 -0.00000 0.00014 -0.00026 -0.00012 -3.14117 D123 -3.14014 0.00000 0.00012 0.00004 0.00016 -3.13998 D124 -0.00152 0.00000 0.00014 -0.00012 0.00002 -0.00150 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.046290 0.000006 NO RMS Displacement 0.010025 0.000004 NO Predicted change in Energy=-5.306646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746443 -1.670257 2.622517 2 9 0 -3.553280 -0.961183 1.770751 3 9 0 -6.963257 -0.885954 -1.442427 4 8 0 -0.770049 0.243870 -1.231471 5 7 0 -2.103638 1.983178 0.744363 6 7 0 1.547697 -1.082441 0.260312 7 7 0 -1.833951 2.687863 -0.375498 8 7 0 -3.694017 3.482931 0.625704 9 7 0 8.586046 0.990060 -1.721136 10 6 0 -1.490529 -0.228128 -0.119022 11 6 0 -0.878676 -1.599414 0.292248 12 6 0 -1.346356 0.790122 1.040214 13 6 0 -2.970532 -0.418632 -0.465014 14 6 0 -0.803979 -2.549784 -0.903913 15 6 0 0.480689 -1.429966 0.908425 16 6 0 -3.930968 -0.771317 0.482930 17 6 0 -3.422911 -0.233585 -1.772437 18 6 0 2.643992 -0.980033 1.084043 19 6 0 -5.274730 -0.933959 0.186909 20 6 0 -4.761167 -0.387120 -2.121740 21 6 0 -3.221013 2.459217 1.315687 22 6 0 2.396566 -1.260417 2.405312 23 6 0 -5.668098 -0.734690 -1.130144 24 6 0 3.928821 -0.574405 0.501792 25 6 0 -2.815571 3.575854 -0.399132 26 6 0 5.128341 -0.659670 1.224094 27 6 0 3.960339 -0.084373 -0.812471 28 6 0 6.327374 -0.257141 0.657600 29 6 0 5.154657 0.319381 -1.389341 30 6 0 6.346146 0.236886 -0.655131 31 6 0 7.580933 0.651905 -1.243522 32 1 0 -1.545129 -2.020415 1.052765 33 1 0 -0.291113 1.054392 1.142871 34 1 0 -1.709991 0.387871 1.984553 35 1 0 -0.124712 -2.147504 -1.656773 36 1 0 -1.792387 -2.678718 -1.352971 37 1 0 -0.435278 -3.528699 -0.586456 38 1 0 -0.962008 1.198403 -1.305026 39 1 0 -2.690159 0.031850 -2.526533 40 1 0 -5.987694 -1.203740 0.957292 41 1 0 -5.104002 -0.241533 -3.140340 42 1 0 -3.638874 2.037630 2.218883 43 1 0 3.078221 -1.237120 3.244046 44 1 0 -2.889398 4.317114 -1.182506 45 1 0 5.130822 -1.056630 2.234550 46 1 0 3.030467 -0.024659 -1.368284 47 1 0 7.253273 -0.327112 1.219484 48 1 0 5.174237 0.700888 -2.405279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440261 0.000000 3 F 8.750908 4.685949 0.000000 4 O 4.562549 4.267537 6.298955 0.000000 5 N 4.999801 3.438633 6.052261 2.950859 0.000000 6 N 2.562723 5.321288 8.681836 3.058834 4.792136 7 N 5.885554 4.569247 6.341947 2.799586 1.350334 8 N 7.089450 4.591415 5.835431 4.742384 2.189212 9 N 9.349009 12.781387 15.664544 9.398568 11.015185 10 C 3.820971 2.891981 5.668765 1.406918 2.451777 11 C 2.841863 3.121989 6.367123 2.393996 3.813122 12 C 3.596799 2.910545 6.365714 2.406465 1.443740 13 C 4.991525 2.373311 4.137098 2.422497 2.825383 14 C 3.951340 4.151643 6.402737 2.812997 4.995365 15 C 1.751136 4.151659 7.825267 2.990857 4.284298 16 C 5.221504 1.355426 3.593734 3.736467 3.315829 17 C 6.226007 3.619472 3.615045 2.749233 3.603998 18 C 2.538504 6.235231 9.934341 4.302931 5.606781 19 C 6.536731 2.339378 2.346948 4.867364 4.344682 20 C 7.381612 4.115827 2.357860 4.137602 4.571140 21 C 5.873761 3.466500 5.727281 4.171690 1.342219 22 C 1.714074 5.991066 10.126777 5.051387 5.790638 23 C 7.490266 3.597075 1.340835 4.995871 4.858596 24 C 3.978178 7.598796 11.068624 5.074757 6.556724 25 C 7.024243 5.083042 6.180574 3.997382 2.085916 26 C 4.709342 8.704038 12.384195 6.452688 7.714681 27 C 4.964202 7.993517 10.971069 4.760239 6.593203 28 C 6.083140 9.968055 13.470205 7.361591 8.724020 29 C 6.283790 9.351695 12.177829 5.927290 7.746209 30 C 6.762901 10.262500 13.379866 7.139499 8.741107 31 C 8.188342 11.647257 14.626621 8.360953 9.975715 32 H 2.799649 2.381207 6.071993 3.308393 4.054109 33 H 3.269494 3.885681 7.413921 2.554178 2.075258 34 H 3.267562 2.294204 6.400283 3.353661 2.058648 35 H 4.393063 4.991028 6.957238 2.513168 5.171473 36 H 4.823604 3.975967 5.473565 3.098621 5.121421 37 H 3.892014 4.676591 7.094456 3.841925 5.910608 38 H 5.154960 4.564966 6.354401 0.976418 2.473698 39 H 6.420290 4.494190 4.503002 2.325717 3.853628 40 H 6.952642 2.578163 2.609859 5.840384 5.028686 41 H 8.335435 5.200140 2.599042 4.760519 5.389103 42 H 5.756940 3.033320 5.744916 4.832461 2.129348 43 H 2.451753 6.798790 11.086822 6.085455 6.593208 44 H 7.971584 6.084643 6.613305 4.591879 3.126899 45 H 4.444079 8.697002 12.641837 6.965980 7.987396 46 H 4.883775 7.353663 10.031045 3.812447 5.903704 47 H 6.790535 10.839166 14.474384 8.408739 9.649609 48 H 7.106786 9.816887 12.278596 6.076284 8.033179 6 7 8 9 10 6 N 0.000000 7 N 5.104409 0.000000 8 N 6.960726 2.257074 0.000000 9 N 7.599983 10.642820 12.748412 0.000000 10 C 3.178768 2.947325 4.379719 10.275608 0.000000 11 C 2.481042 4.442880 5.819585 10.016988 1.556898 12 C 3.534159 2.417315 3.596464 10.311044 1.549660 13 C 4.623974 3.309100 4.115251 11.709686 1.531800 14 C 3.006476 5.364048 6.861902 10.068312 2.545092 15 C 1.295890 4.895154 6.453268 8.858212 2.527006 16 C 5.492006 4.135252 4.263233 12.831055 2.571603 17 C 5.436871 3.607089 4.431373 12.071246 2.543209 18 C 1.375093 5.969565 7.765210 6.859905 4.371154 19 C 6.824438 5.027212 4.711699 14.123158 3.861602 20 C 6.779337 4.590585 4.864622 13.424053 3.838389 21 C 6.033055 2.199165 1.322044 12.279550 3.503539 22 C 2.313715 6.420210 7.922219 7.771865 4.748409 23 C 7.356765 5.194617 4.976779 14.370269 4.327939 24 C 2.446664 6.679938 8.636261 5.392467 5.465773 25 C 6.416595 1.323882 1.352993 11.765666 4.037880 26 C 3.732106 7.889118 9.764897 4.832361 6.767542 27 C 2.822737 6.438171 8.566399 4.835001 5.496681 28 C 4.866649 8.737710 10.696609 3.509344 7.856437 29 C 4.206735 7.448371 9.610801 3.512026 6.787634 30 C 5.060016 8.543973 10.629310 2.592449 7.868743 31 C 6.455184 9.671537 11.774261 1.163063 9.183157 32 H 3.327664 4.928614 5.923421 10.926947 2.142045 33 H 2.954012 2.711830 4.212484 9.327948 2.162367 34 H 3.968295 3.297753 3.919468 10.959158 2.202872 35 H 2.757993 5.286203 7.046378 9.258820 2.813208 36 H 4.038186 5.455032 6.745166 11.013961 2.760279 37 H 3.260887 6.375456 7.826344 10.153372 3.496543 38 H 3.735124 1.960305 4.051007 9.559387 1.928972 39 H 5.193031 3.523414 4.780616 11.345467 2.702371 40 H 7.568528 5.845895 5.228365 14.979340 4.725967 41 H 7.517756 5.188346 5.481129 13.818406 4.710173 42 H 6.361711 3.226665 2.151780 12.886808 3.900621 43 H 3.356947 7.255069 8.660127 7.742706 5.762097 44 H 7.136156 2.102305 2.147765 11.960151 4.873095 45 H 4.091096 8.327164 10.053546 5.636929 7.075875 46 H 2.443325 5.657381 7.842058 5.658499 4.694834 47 H 5.834734 9.706270 11.606557 3.486901 8.846212 48 H 4.841221 7.561930 9.776122 3.491720 7.106979 11 12 13 14 15 11 C 0.000000 12 C 2.547167 0.000000 13 C 2.518641 2.522845 0.000000 14 C 1.529570 3.902406 3.070569 0.000000 15 C 1.502085 2.878238 3.849683 2.487757 0.000000 16 C 3.168373 3.070647 1.394783 3.855430 4.480801 17 C 3.549865 3.642947 1.395795 3.602488 4.884306 18 C 3.663299 4.365575 5.851293 4.278386 2.216564 19 C 4.447383 4.374095 2.449468 4.877335 5.821637 20 C 4.729771 4.800499 2.439694 4.671141 6.143817 21 C 4.796504 2.525094 3.393472 5.988219 5.384626 22 C 3.912437 4.480810 6.144356 4.780891 2.437211 23 C 5.070454 5.070795 2.796274 5.196672 6.515117 24 C 4.920019 5.475338 6.968505 5.317662 3.575884 25 C 5.568929 3.462746 3.998034 6.467206 6.134596 26 C 6.151073 6.637575 8.276649 6.579769 4.721617 27 C 5.189588 5.688427 6.947621 5.365197 4.108536 28 C 7.339097 7.754308 9.366825 7.651845 5.968430 29 C 6.550621 6.956113 8.210831 6.631221 5.494171 30 C 7.514491 7.896508 9.341645 7.678001 6.294972 31 C 8.887745 9.215804 10.634168 8.981809 7.705746 32 H 1.095348 2.817585 2.627001 2.158268 2.115042 33 H 2.848065 1.092664 3.454618 4.176415 2.612026 34 H 2.739395 1.088951 2.870504 4.218284 3.043299 35 H 2.160451 4.170827 3.536662 1.090886 2.731595 36 H 2.169450 4.237821 2.698978 1.093264 3.440955 37 H 2.165840 4.704076 4.014321 1.093157 2.734656 38 H 3.222733 2.411341 2.711935 3.772900 3.726803 39 H 3.726663 3.886189 2.128710 3.585443 4.897971 40 H 5.167292 5.052167 3.426750 5.669817 6.472523 41 H 5.610693 5.715001 3.426430 5.368410 6.999546 42 H 4.955674 2.863770 3.699082 6.231601 5.541870 43 H 4.949889 5.342608 7.142441 5.830962 3.498497 44 H 6.420530 4.445349 4.790477 7.181982 6.982721 45 H 6.338866 6.840378 8.563097 6.877596 4.849920 46 H 4.529749 5.061750 6.081374 4.614637 3.695898 47 H 8.282941 8.673751 10.362051 8.623711 6.868838 48 H 7.014684 7.375467 8.447202 6.968503 6.127851 16 17 18 19 20 16 C 0.000000 17 C 2.373596 0.000000 18 C 6.605679 6.747145 0.000000 19 C 1.385561 2.785462 7.969512 0.000000 20 C 2.760642 1.391588 8.091043 2.427476 0.000000 21 C 3.410845 4.102250 6.802969 4.123776 4.721187 22 C 6.631172 7.237007 1.373167 7.992288 8.514105 23 C 2.370859 2.388412 8.605443 1.388912 1.388016 24 C 7.862278 7.703002 1.467766 9.215953 9.079311 25 C 4.573843 4.094710 7.263797 5.170041 4.738975 26 C 9.090262 9.071088 2.508832 10.458244 10.443718 27 C 8.026374 7.446891 2.476236 9.327758 8.824428 28 C 10.272705 10.048567 3.777795 11.631357 11.432296 29 C 9.340429 8.603906 3.756268 10.622031 9.967905 30 C 10.388971 9.843992 4.267500 11.710024 11.221084 31 C 11.727321 11.052077 5.696856 13.031852 12.416854 32 H 2.752669 3.834135 4.316492 3.979952 4.805001 33 H 4.125201 4.468340 3.571721 5.450123 5.719880 34 H 2.920843 4.175557 4.651801 4.205487 5.174160 35 H 4.578188 3.815046 4.067036 5.603083 4.981151 36 H 3.403269 2.968709 5.339103 4.188333 3.828327 37 H 4.578929 4.603290 4.332223 5.545365 5.562368 38 H 3.986390 2.885326 4.843188 5.037103 4.196965 39 H 3.352843 1.084455 6.520224 3.869828 2.151388 40 H 2.154561 3.869204 8.635515 1.083785 3.413455 41 H 3.845096 2.167323 8.855631 3.402821 1.084563 42 H 3.314971 4.597357 7.061767 3.954147 5.097054 43 H 7.547811 8.272659 2.218166 8.899988 9.537828 44 H 5.454417 4.619687 7.988455 5.927805 5.149320 45 H 9.233938 9.481545 2.741142 10.605819 10.829449 46 H 7.241966 6.469395 2.660078 8.498339 7.836367 47 H 11.217266 11.087887 4.657265 12.585123 12.470531 48 H 9.665086 8.670910 4.626338 10.889126 9.998821 21 22 23 24 25 21 C 0.000000 22 C 6.824965 0.000000 23 C 4.708647 8.821260 0.000000 24 C 7.809316 2.538072 9.736003 0.000000 25 C 2.086113 7.643349 5.220352 7.970140 0.000000 26 C 8.913336 3.036243 11.050391 1.402796 9.147691 27 C 7.910166 3.765979 9.655601 1.403001 7.712398 28 C 9.949039 4.417275 12.137357 2.424457 9.970054 29 C 9.058031 4.949972 10.877053 2.424440 8.666584 30 C 10.017655 5.216072 12.062821 2.800021 9.754553 31 C 11.247131 6.621829 13.321873 4.229406 10.832810 32 H 4.790074 4.236028 4.839117 5.688466 5.919481 33 H 3.253876 3.765065 6.105684 4.568567 3.886956 34 H 2.649724 4.444964 5.160242 5.909379 4.131282 35 H 6.296386 4.862541 5.744780 4.854398 6.448194 36 H 5.963311 5.803757 4.341662 6.371852 6.409086 37 H 6.872670 4.702671 5.956886 5.381217 7.495035 38 H 3.682511 5.576058 5.090650 5.507055 3.147795 39 H 4.575650 7.201931 3.377219 7.304053 4.135400 40 H 4.604370 8.508571 2.163224 9.946900 5.894640 41 H 5.540385 9.383543 2.145296 9.745143 5.227196 42 H 1.080790 6.880290 4.797863 8.187865 3.146103 43 H 7.553927 1.081051 9.792041 2.946637 8.436483 44 H 3.130929 8.480725 5.765816 8.558734 1.081014 45 H 9.108163 2.747153 11.315542 2.163285 9.567725 46 H 7.242537 4.021064 8.730744 2.146263 6.933910 47 H 10.838982 5.085750 13.139585 3.410017 10.919463 48 H 9.349734 5.891006 11.011043 3.410057 8.725084 26 27 28 29 30 26 C 0.000000 27 C 2.417186 0.000000 28 C 1.385867 2.791740 0.000000 29 C 2.790928 1.386431 2.428500 0.000000 30 C 2.412124 2.412475 1.402739 1.401968 0.000000 31 C 3.718140 3.719759 2.451946 2.453293 1.429386 32 H 6.812942 6.126789 8.077227 7.505042 8.383586 33 H 5.684636 4.816118 6.764612 6.050517 6.924906 34 H 6.959772 6.340269 8.171664 7.649265 8.478919 35 H 6.173136 4.653708 7.110501 5.833420 6.968544 36 H 7.655997 6.333768 8.708441 7.566461 8.673144 37 H 6.516384 5.588909 7.614738 6.833719 7.757064 38 H 6.851367 5.110541 7.688017 6.180080 7.399729 39 H 8.699099 6.868816 9.567556 7.932025 9.230329 40 H 11.132539 10.166043 12.355031 11.488193 12.521938 41 H 11.132113 9.359805 12.045786 10.422126 11.726509 42 H 9.226542 8.452222 10.345515 9.659082 10.545295 43 H 2.935413 4.308398 4.266973 5.310609 5.296754 44 H 9.738800 8.150394 10.452688 8.985069 10.110472 45 H 1.085636 3.405826 2.134875 3.876412 3.391231 46 H 3.394810 1.084968 3.876578 2.151974 3.401576 47 H 2.150803 3.877006 1.085310 3.410002 2.157581 48 H 3.876282 2.151097 3.410098 1.085384 2.156777 31 32 33 34 35 31 C 0.000000 32 H 9.782598 0.000000 33 H 8.235652 3.321914 0.000000 34 H 9.839281 2.587519 1.779297 0.000000 35 H 8.208802 3.061916 4.256505 4.711740 0.000000 36 H 9.948072 2.506405 4.734888 4.533192 1.776407 37 H 9.064701 2.488721 4.900620 4.855358 1.774748 38 H 8.560624 4.032369 2.542250 3.469549 3.466971 39 H 10.369470 4.281852 4.501726 4.630052 3.476720 40 H 13.870640 4.518015 6.130632 4.678380 6.488342 41 H 12.857049 5.780322 6.571850 6.178996 5.534168 42 H 11.823390 4.712890 3.651310 2.548961 6.699656 43 H 6.631824 5.175966 4.584580 5.210940 5.924998 44 H 11.093480 6.853303 4.775333 5.182683 7.046964 45 H 4.584661 6.847906 5.919929 6.996128 6.629709 46 H 4.602178 5.548027 4.301528 5.820966 3.813772 47 H 2.670624 8.961414 7.670214 9.024225 8.125352 48 H 2.672875 8.032025 6.525671 8.170753 6.062380 36 37 38 39 40 36 H 0.000000 37 H 1.775319 0.000000 38 H 3.965337 4.810331 0.000000 39 H 3.087137 4.639601 2.416491 0.000000 40 H 5.011335 6.214332 6.012146 4.953530 0.000000 41 H 4.483453 6.254979 4.753725 2.505621 4.300854 42 H 6.197709 7.008350 4.504203 5.238529 4.197029 43 H 6.850809 5.680558 6.553570 8.257364 9.349929 44 H 7.083371 8.242254 3.668269 4.495508 6.682664 45 H 7.964440 6.711979 7.398402 9.220653 11.192607 46 H 5.504923 4.990084 4.176092 5.836976 9.387533 47 H 9.693891 8.522053 8.728756 10.631713 13.272544 48 H 7.814277 7.257008 6.253925 7.893734 11.811994 41 42 43 44 45 41 H 0.000000 42 H 6.005202 0.000000 43 H 10.425945 7.542832 0.000000 44 H 5.433124 4.162596 9.276656 0.000000 45 H 11.589023 9.299584 2.294522 10.240963 0.000000 46 H 8.328073 7.848625 4.769270 7.343726 4.296146 47 H 13.104107 11.190606 4.728427 11.411054 2.463200 48 H 10.347495 10.041946 6.329615 8.921574 4.961730 46 47 48 46 H 0.000000 47 H 4.961866 0.000000 48 H 2.489482 4.303264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866558 0.0631916 0.0603955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.9413318015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8869534454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000004 0.000019 -0.001129 Rot= 1.000000 -0.000056 0.000050 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2985 209. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25218992 A.U. after 9 cycles NFock= 9 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 -0.000033079 0.000003017 -0.000025101 2 9 0.000125972 0.000114553 0.000013296 3 9 0.000055709 0.000015930 0.000021262 4 8 0.000023326 0.000282070 0.000020781 5 7 0.000019663 -0.000017683 0.000027828 6 7 -0.000014365 -0.000061118 0.000085390 7 7 0.000006550 -0.000049673 0.000015315 8 7 0.000165873 -0.000153767 -0.000036777 9 7 -0.000054326 -0.000022975 0.000027474 10 6 -0.000006631 -0.000059056 0.000059155 11 6 0.000019895 0.000056372 -0.000090406 12 6 -0.000176649 0.000024664 -0.000042652 13 6 -0.000019341 -0.000041237 -0.000018001 14 6 -0.000008125 -0.000035972 -0.000037096 15 6 0.000016221 0.000030768 0.000008142 16 6 0.000008272 -0.000003812 0.000005957 17 6 -0.000004244 0.000020944 0.000015408 18 6 -0.000024577 0.000059197 -0.000003093 19 6 0.000035989 0.000010658 -0.000015376 20 6 -0.000002431 -0.000017172 0.000029279 21 6 -0.000033114 -0.000004138 0.000114756 22 6 0.000046341 -0.000012050 0.000000762 23 6 -0.000078565 -0.000015330 -0.000054590 24 6 0.000043792 -0.000022557 0.000002219 25 6 0.000015442 0.000124515 -0.000137016 26 6 0.000001426 0.000032534 -0.000054910 27 6 -0.000000275 0.000010365 -0.000019123 28 6 -0.000085830 -0.000013400 -0.000009370 29 6 0.000009137 -0.000032215 0.000088585 30 6 0.000013749 0.000006247 -0.000025023 31 6 0.000085145 0.000037209 -0.000043062 32 1 0.000001530 -0.000016523 0.000018489 33 1 0.000026039 -0.000052770 0.000019509 34 1 -0.000077036 -0.000065872 0.000049367 35 1 -0.000002635 0.000009228 0.000027254 36 1 -0.000008019 -0.000001635 -0.000004963 37 1 0.000000398 -0.000004891 -0.000005228 38 1 -0.000078062 -0.000119370 -0.000049205 39 1 0.000007601 -0.000006961 0.000014661 40 1 0.000003106 0.000001978 -0.000005872 41 1 -0.000006236 -0.000000329 0.000006765 42 1 -0.000025179 -0.000014507 0.000014461 43 1 0.000011501 -0.000001151 -0.000010837 44 1 -0.000000461 0.000019235 -0.000015568 45 1 -0.000010141 -0.000013469 0.000023221 46 1 -0.000022704 -0.000011290 0.000012279 47 1 0.000016092 0.000005843 -0.000010334 48 1 0.000013256 0.000005596 -0.000008007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282070 RMS 0.000052373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346428 RMS 0.000056244 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= -9.56D-07 DEPred=-5.31D-06 R= 1.80D-01 Trust test= 1.80D-01 RLast= 3.04D-02 DXMaxT set to 1.71D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00320 0.00388 0.00669 0.00739 0.00781 Eigenvalues --- 0.01042 0.01191 0.01273 0.01482 0.01687 Eigenvalues --- 0.01694 0.01698 0.01777 0.01800 0.01840 Eigenvalues --- 0.01984 0.02057 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02170 0.02179 0.02192 Eigenvalues --- 0.02198 0.02202 0.02220 0.02225 0.02240 Eigenvalues --- 0.02248 0.02261 0.02325 0.02403 0.02491 Eigenvalues --- 0.02528 0.02564 0.02611 0.03932 0.04806 Eigenvalues --- 0.05021 0.05411 0.05480 0.05640 0.05699 Eigenvalues --- 0.05952 0.06383 0.07407 0.09165 0.12664 Eigenvalues --- 0.14244 0.15702 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16041 0.16772 Eigenvalues --- 0.17101 0.18302 0.19906 0.21767 0.21995 Eigenvalues --- 0.22365 0.22627 0.22789 0.23425 0.23653 Eigenvalues --- 0.24031 0.24094 0.24677 0.24760 0.24852 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25237 Eigenvalues --- 0.26538 0.27553 0.28452 0.29232 0.29460 Eigenvalues --- 0.29728 0.32181 0.32987 0.33726 0.34244 Eigenvalues --- 0.34442 0.34462 0.34497 0.34780 0.35264 Eigenvalues --- 0.35312 0.35346 0.35359 0.35427 0.35440 Eigenvalues --- 0.35544 0.35785 0.35873 0.35884 0.36001 Eigenvalues --- 0.36585 0.39426 0.40922 0.41509 0.42229 Eigenvalues --- 0.42814 0.43130 0.44144 0.44870 0.45355 Eigenvalues --- 0.46269 0.46617 0.47149 0.47388 0.47555 Eigenvalues --- 0.47685 0.47893 0.47963 0.48980 0.51899 Eigenvalues --- 0.52564 0.53014 0.54885 0.56062 0.58777 Eigenvalues --- 0.61058 0.65088 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.66700819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.17066 0.20193 0.14864 0.21223 0.26653 Iteration 1 RMS(Cart)= 0.00547678 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30917 -0.00001 0.00082 -0.00088 -0.00006 3.30911 R2 3.23913 0.00006 0.00061 -0.00053 0.00007 3.23920 R3 2.56138 0.00003 0.00064 -0.00062 0.00002 2.56140 R4 2.53381 -0.00006 -0.00101 0.00098 -0.00003 2.53379 R5 2.65869 0.00005 -0.00079 0.00078 -0.00001 2.65868 R6 1.84516 -0.00010 -0.00005 0.00003 -0.00002 1.84514 R7 2.55176 0.00006 0.00014 -0.00019 -0.00004 2.55172 R8 2.72827 -0.00015 -0.00067 0.00066 -0.00001 2.72827 R9 2.53643 -0.00005 0.00054 -0.00053 0.00001 2.53644 R10 2.44888 -0.00006 -0.00068 0.00063 -0.00004 2.44883 R11 2.59855 -0.00003 -0.00010 -0.00001 -0.00011 2.59844 R12 2.50177 -0.00004 0.00003 -0.00001 0.00002 2.50179 R13 2.49830 -0.00000 -0.00069 0.00062 -0.00007 2.49823 R14 2.55679 0.00002 -0.00018 0.00011 -0.00008 2.55671 R15 2.19787 -0.00006 -0.00012 0.00009 -0.00003 2.19784 R16 2.94211 -0.00002 0.00073 -0.00090 -0.00017 2.94194 R17 2.92843 -0.00013 -0.00020 0.00014 -0.00006 2.92837 R18 2.89468 -0.00013 -0.00001 -0.00019 -0.00020 2.89448 R19 2.89047 0.00003 0.00021 -0.00028 -0.00007 2.89040 R20 2.83853 0.00003 -0.00009 0.00009 0.00000 2.83853 R21 2.06991 0.00002 0.00022 -0.00014 0.00008 2.06998 R22 2.06484 0.00001 0.00008 -0.00007 0.00001 2.06485 R23 2.05782 0.00009 0.00007 0.00000 0.00008 2.05789 R24 2.63576 -0.00017 -0.00038 0.00028 -0.00009 2.63567 R25 2.63767 -0.00005 0.00011 -0.00023 -0.00012 2.63755 R26 2.06147 -0.00002 -0.00006 0.00003 -0.00003 2.06145 R27 2.06597 0.00001 -0.00002 0.00006 0.00004 2.06601 R28 2.06577 0.00000 -0.00001 0.00003 0.00002 2.06579 R29 2.61833 -0.00002 -0.00019 0.00019 0.00000 2.61833 R30 2.62972 0.00002 -0.00025 0.00028 0.00004 2.62976 R31 2.04932 -0.00001 0.00006 -0.00005 0.00001 2.04933 R32 2.59491 -0.00002 -0.00015 0.00017 0.00002 2.59493 R33 2.77368 0.00001 0.00005 -0.00008 -0.00003 2.77365 R34 2.62466 0.00003 0.00023 -0.00025 -0.00002 2.62465 R35 2.04806 -0.00001 0.00001 -0.00003 -0.00002 2.04803 R36 2.62297 0.00001 0.00021 -0.00025 -0.00004 2.62293 R37 2.04953 -0.00000 0.00006 -0.00008 -0.00003 2.04950 R38 2.04240 0.00003 0.00010 -0.00008 0.00002 2.04242 R39 2.04289 -0.00000 0.00002 -0.00004 -0.00003 2.04286 R40 2.65090 -0.00004 -0.00031 0.00023 -0.00008 2.65083 R41 2.65129 -0.00002 0.00017 -0.00031 -0.00014 2.65114 R42 2.04282 0.00003 0.00004 -0.00003 0.00000 2.04282 R43 2.61891 -0.00002 -0.00014 0.00015 0.00002 2.61892 R44 2.05156 0.00003 0.00017 -0.00013 0.00004 2.05159 R45 2.61998 0.00001 -0.00019 0.00025 0.00006 2.62004 R46 2.05029 0.00001 0.00005 -0.00001 0.00004 2.05034 R47 2.65079 -0.00002 -0.00002 -0.00007 -0.00009 2.65070 R48 2.05094 0.00001 0.00009 -0.00009 0.00000 2.05094 R49 2.64934 -0.00003 -0.00006 -0.00001 -0.00007 2.64927 R50 2.05108 0.00001 0.00013 -0.00013 -0.00001 2.05107 R51 2.70115 0.00004 0.00009 0.00001 0.00010 2.70124 A1 1.56005 0.00001 -0.00027 0.00022 -0.00005 1.55999 A2 1.86174 -0.00002 0.00087 -0.00099 -0.00012 1.86162 A3 2.09028 -0.00022 -0.00038 0.00027 -0.00011 2.09017 A4 1.91153 0.00006 -0.00023 0.00022 -0.00001 1.91152 A5 2.26858 0.00016 0.00063 -0.00050 0.00013 2.26871 A6 1.95715 0.00006 0.00059 -0.00056 0.00003 1.95718 A7 1.78929 0.00005 0.00035 -0.00039 -0.00004 1.78924 A8 1.78873 0.00018 0.00082 -0.00085 -0.00003 1.78869 A9 1.87875 0.00002 0.00069 -0.00072 -0.00003 1.87872 A10 1.90012 0.00001 0.00019 -0.00016 0.00004 1.90016 A11 1.93682 0.00003 0.00016 -0.00006 0.00010 1.93692 A12 1.92258 0.00000 -0.00017 0.00032 0.00015 1.92274 A13 1.90692 0.00002 -0.00085 0.00071 -0.00014 1.90678 A14 1.91832 -0.00009 -0.00001 -0.00010 -0.00012 1.91821 A15 1.93892 0.00001 -0.00014 -0.00008 -0.00022 1.93871 A16 1.94406 -0.00003 -0.00019 0.00021 0.00002 1.94408 A17 1.85754 0.00001 -0.00031 0.00041 0.00010 1.85764 A18 1.92484 0.00002 -0.00003 0.00003 0.00000 1.92484 A19 1.91121 -0.00001 0.00063 -0.00061 0.00002 1.91122 A20 1.88512 -0.00001 0.00006 0.00004 0.00009 1.88521 A21 1.91867 -0.00014 0.00005 -0.00002 0.00004 1.91870 A22 1.90282 -0.00001 0.00001 -0.00007 -0.00006 1.90275 A23 1.88368 0.00014 0.00056 -0.00034 0.00022 1.88390 A24 1.89552 0.00003 -0.00067 0.00048 -0.00019 1.89533 A25 1.95512 -0.00001 -0.00007 0.00003 -0.00004 1.95508 A26 1.90748 -0.00001 0.00013 -0.00008 0.00004 1.90753 A27 2.14509 -0.00035 0.00019 -0.00046 -0.00027 2.14482 A28 2.10392 0.00026 -0.00022 0.00041 0.00019 2.10411 A29 2.03416 0.00009 0.00003 0.00005 0.00009 2.03424 A30 1.91876 -0.00004 -0.00105 0.00087 -0.00018 1.91858 A31 1.92873 0.00001 0.00017 -0.00020 -0.00003 1.92870 A32 1.92385 0.00001 0.00016 -0.00009 0.00007 1.92392 A33 1.89966 0.00001 0.00037 -0.00032 0.00004 1.89970 A34 1.89719 0.00001 0.00023 -0.00019 0.00004 1.89723 A35 1.89505 -0.00000 0.00015 -0.00009 0.00006 1.89512 A36 1.98383 -0.00003 -0.00021 0.00025 0.00004 1.98387 A37 2.12163 0.00005 0.00045 -0.00039 0.00006 2.12169 A38 2.17759 -0.00002 -0.00026 0.00014 -0.00012 2.17748 A39 2.08206 -0.00018 -0.00015 -0.00002 -0.00016 2.08190 A40 2.04518 0.00018 0.00011 0.00009 0.00019 2.04537 A41 2.15591 0.00000 0.00004 -0.00007 -0.00003 2.15588 A42 2.13196 -0.00006 -0.00011 0.00005 -0.00006 2.13190 A43 2.05421 0.00001 -0.00109 0.00105 -0.00004 2.05417 A44 2.09700 0.00005 0.00120 -0.00110 0.00010 2.09710 A45 2.00153 -0.00001 -0.00025 0.00022 -0.00003 2.00150 A46 2.07240 -0.00001 -0.00027 0.00016 -0.00012 2.07228 A47 2.20913 0.00003 0.00053 -0.00038 0.00015 2.20928 A48 2.04927 -0.00002 0.00025 -0.00025 0.00000 2.04928 A49 2.11222 0.00001 0.00013 -0.00011 0.00001 2.11223 A50 2.12169 0.00001 -0.00038 0.00036 -0.00001 2.12167 A51 2.06765 0.00000 0.00032 -0.00029 0.00003 2.06769 A52 2.12342 0.00001 0.00036 -0.00035 0.00001 2.12343 A53 2.09211 -0.00001 -0.00068 0.00064 -0.00004 2.09207 A54 1.92872 -0.00014 -0.00033 0.00037 0.00004 1.92876 A55 2.14032 0.00008 -0.00010 0.00017 0.00007 2.14039 A56 2.21413 0.00006 0.00043 -0.00054 -0.00011 2.21403 A57 1.92220 -0.00002 0.00014 -0.00013 0.00001 1.92221 A58 2.11048 0.00003 0.00047 -0.00046 0.00000 2.11048 A59 2.25043 -0.00000 -0.00061 0.00059 -0.00002 2.25042 A60 2.06944 0.00000 0.00026 -0.00026 -0.00001 2.06944 A61 2.08634 0.00001 0.00028 -0.00024 0.00003 2.08637 A62 2.12740 -0.00002 -0.00053 0.00051 -0.00003 2.12737 A63 2.12641 0.00002 0.00016 -0.00000 0.00016 2.12656 A64 2.08035 -0.00001 -0.00034 0.00023 -0.00011 2.08025 A65 2.07642 -0.00000 0.00017 -0.00023 -0.00005 2.07637 A66 2.00625 -0.00014 -0.00061 0.00066 0.00006 2.00630 A67 2.12176 0.00007 0.00031 -0.00030 0.00001 2.12177 A68 2.15515 0.00007 0.00029 -0.00036 -0.00007 2.15508 A69 2.10794 0.00000 -0.00007 0.00010 0.00003 2.10797 A70 2.09835 -0.00001 -0.00028 0.00022 -0.00006 2.09830 A71 2.07680 0.00001 0.00034 -0.00032 0.00002 2.07682 A72 2.10695 -0.00001 -0.00039 0.00036 -0.00002 2.10693 A73 2.07128 -0.00002 -0.00065 0.00054 -0.00011 2.07117 A74 2.10495 0.00003 0.00104 -0.00090 0.00014 2.10508 A75 2.09025 0.00003 0.00023 -0.00014 0.00009 2.09034 A76 2.10338 0.00000 0.00035 -0.00029 0.00006 2.10344 A77 2.08954 -0.00003 -0.00058 0.00043 -0.00015 2.08939 A78 2.09101 0.00003 0.00047 -0.00034 0.00013 2.09114 A79 2.10292 -0.00000 0.00016 -0.00015 0.00001 2.10293 A80 2.08926 -0.00003 -0.00063 0.00049 -0.00014 2.08911 A81 2.09376 -0.00005 -0.00042 0.00024 -0.00018 2.09358 A82 2.09329 0.00002 0.00006 0.00001 0.00008 2.09337 A83 2.09613 0.00002 0.00036 -0.00026 0.00010 2.09623 A84 3.14070 -0.00001 -0.00018 0.00013 -0.00004 3.14065 A85 3.14077 0.00001 0.00003 0.00001 0.00004 3.14081 D1 0.00518 0.00000 0.00005 -0.00020 -0.00015 0.00503 D2 -3.11985 0.00000 0.00068 -0.00021 0.00047 -3.11938 D3 -0.00503 0.00000 0.00024 -0.00006 0.00019 -0.00484 D4 3.12439 0.00000 0.00019 -0.00020 -0.00001 3.12438 D5 -2.83834 -0.00005 0.00155 -0.00248 -0.00093 -2.83927 D6 -0.75451 -0.00003 0.00185 -0.00259 -0.00074 -0.75525 D7 1.35899 -0.00012 0.00206 -0.00286 -0.00080 1.35819 D8 3.00254 0.00002 0.00012 -0.00027 -0.00015 3.00239 D9 0.01548 0.00000 -0.00008 -0.00015 -0.00023 0.01525 D10 -1.01853 0.00001 -0.00235 0.00263 0.00028 -1.01825 D11 1.05749 -0.00005 -0.00312 0.00316 0.00003 1.05753 D12 3.12760 0.00002 -0.00265 0.00282 0.00017 3.12777 D13 1.93259 0.00001 -0.00222 0.00258 0.00035 1.93294 D14 -2.27457 -0.00004 -0.00300 0.00310 0.00010 -2.27447 D15 -0.20446 0.00002 -0.00252 0.00277 0.00024 -0.20422 D16 -0.02306 0.00001 0.00014 0.00016 0.00030 -0.02276 D17 3.12459 -0.00002 -0.00077 0.00066 -0.00011 3.12447 D18 -2.98939 0.00003 0.00005 0.00019 0.00025 -2.98914 D19 0.15826 0.00001 -0.00086 0.00069 -0.00017 0.15809 D20 -0.00374 -0.00001 -0.00034 0.00039 0.00006 -0.00368 D21 3.12067 -0.00001 -0.00098 0.00040 -0.00058 3.12009 D22 -0.00030 0.00001 0.00054 -0.00045 0.00009 -0.00020 D23 -3.12585 0.00000 0.00040 -0.00042 -0.00002 -3.12587 D24 -0.00342 -0.00001 -0.00001 0.00010 0.00009 -0.00333 D25 3.13046 -0.00000 -0.00009 0.00010 0.00001 3.13046 D26 0.01934 -0.00001 -0.00013 -0.00010 -0.00023 0.01911 D27 -3.12863 0.00002 0.00083 -0.00062 0.00021 -3.12842 D28 -0.00980 0.00001 0.00008 0.00000 0.00008 -0.00971 D29 3.13968 0.00000 0.00017 0.00000 0.00017 3.13985 D30 -0.91242 -0.00002 0.00066 -0.00230 -0.00163 -0.91405 D31 1.24089 -0.00000 0.00039 -0.00217 -0.00177 1.23911 D32 -2.99166 -0.00002 0.00017 -0.00176 -0.00159 -2.99325 D33 -2.98189 -0.00005 0.00012 -0.00186 -0.00174 -2.98363 D34 -0.82858 -0.00003 -0.00015 -0.00173 -0.00188 -0.83047 D35 1.22206 -0.00005 -0.00037 -0.00133 -0.00170 1.22036 D36 1.19236 0.00005 0.00078 -0.00239 -0.00161 1.19075 D37 -2.93752 0.00007 0.00051 -0.00225 -0.00175 -2.93927 D38 -0.88688 0.00005 0.00029 -0.00185 -0.00157 -0.88844 D39 1.24953 -0.00015 -0.00577 -0.00069 -0.00646 1.24307 D40 -0.83096 -0.00007 -0.00541 -0.00087 -0.00628 -0.83725 D41 -2.93945 -0.00007 -0.00508 -0.00111 -0.00618 -2.94564 D42 -2.97734 -0.00011 -0.00492 -0.00146 -0.00638 -2.98372 D43 1.22535 -0.00003 -0.00456 -0.00165 -0.00621 1.21914 D44 -0.88314 -0.00003 -0.00422 -0.00189 -0.00611 -0.88925 D45 -0.87525 -0.00014 -0.00608 -0.00045 -0.00653 -0.88178 D46 -2.95575 -0.00006 -0.00572 -0.00064 -0.00636 -2.96211 D47 1.21895 -0.00006 -0.00539 -0.00087 -0.00626 1.21269 D48 -3.04644 0.00011 0.00183 0.00208 0.00392 -3.04253 D49 0.08830 0.00008 0.00235 0.00153 0.00389 0.09219 D50 1.16783 0.00004 0.00142 0.00256 0.00398 1.17181 D51 -1.98061 0.00002 0.00194 0.00201 0.00395 -1.97666 D52 -0.94370 0.00008 0.00217 0.00178 0.00395 -0.93975 D53 2.19104 0.00006 0.00269 0.00123 0.00392 2.19496 D54 1.11622 -0.00001 0.00099 -0.00083 0.00016 1.11638 D55 -0.98104 -0.00000 0.00111 -0.00086 0.00024 -0.98080 D56 -3.07585 -0.00001 0.00070 -0.00056 0.00014 -3.07571 D57 -1.04806 0.00001 0.00135 -0.00107 0.00029 -1.04777 D58 3.13786 0.00001 0.00147 -0.00110 0.00037 3.13823 D59 1.04305 0.00000 0.00107 -0.00080 0.00027 1.04332 D60 -3.12019 0.00001 0.00091 -0.00075 0.00016 -3.12003 D61 1.06573 0.00001 0.00103 -0.00079 0.00024 1.06598 D62 -1.02908 -0.00000 0.00063 -0.00049 0.00014 -1.02894 D63 1.88898 -0.00001 0.00103 -0.00132 -0.00029 1.88869 D64 -1.23414 -0.00001 0.00173 -0.00133 0.00040 -1.23374 D65 -2.23289 -0.00000 0.00070 -0.00125 -0.00055 -2.23345 D66 0.92717 -0.00000 0.00140 -0.00127 0.00013 0.92730 D67 -0.14490 -0.00000 0.00148 -0.00196 -0.00048 -0.14537 D68 3.01517 -0.00000 0.00218 -0.00197 0.00021 3.01538 D69 -0.00339 0.00005 0.00079 -0.00047 0.00032 -0.00306 D70 3.12998 -0.00000 0.00075 -0.00075 0.00000 3.12998 D71 -3.13838 0.00007 0.00029 0.00006 0.00035 -3.13803 D72 -0.00502 0.00002 0.00025 -0.00022 0.00003 -0.00499 D73 -3.13229 -0.00000 -0.00096 0.00091 -0.00006 -3.13235 D74 0.01633 0.00001 -0.00108 0.00117 0.00010 0.01642 D75 0.00287 -0.00003 -0.00047 0.00039 -0.00009 0.00278 D76 -3.13170 -0.00001 -0.00059 0.00066 0.00007 -3.13163 D77 3.13667 -0.00005 0.00004 -0.00033 -0.00029 3.13638 D78 -0.00221 -0.00004 0.00008 -0.00031 -0.00023 -0.00243 D79 0.00315 0.00000 0.00008 -0.00006 0.00003 0.00317 D80 -3.13573 0.00001 0.00013 -0.00004 0.00009 -3.13564 D81 0.00094 0.00002 0.00037 -0.00028 0.00009 0.00103 D82 -3.14140 0.00001 -0.00002 0.00004 0.00002 -3.14138 D83 3.13534 -0.00000 0.00047 -0.00055 -0.00007 3.13527 D84 -0.00700 -0.00001 0.00009 -0.00023 -0.00014 -0.00714 D85 0.00418 -0.00001 -0.00049 0.00029 -0.00020 0.00398 D86 -3.12400 -0.00001 -0.00044 0.00046 0.00002 -3.12397 D87 3.12826 -0.00000 -0.00034 0.00026 -0.00008 3.12818 D88 0.00009 0.00000 -0.00029 0.00044 0.00014 0.00023 D89 -2.95521 -0.00000 0.00062 -0.00076 -0.00015 -2.95536 D90 0.18913 0.00000 0.00112 -0.00127 -0.00015 0.18899 D91 0.20453 -0.00001 0.00046 -0.00074 -0.00027 0.20426 D92 -2.93431 -0.00001 0.00097 -0.00124 -0.00027 -2.93459 D93 -3.14152 0.00001 0.00008 -0.00005 0.00004 -3.14149 D94 0.00103 -0.00001 -0.00021 0.00018 -0.00003 0.00100 D95 -0.00266 -0.00001 0.00004 -0.00007 -0.00003 -0.00269 D96 3.13989 -0.00002 -0.00025 0.00016 -0.00009 3.13980 D97 3.13957 -0.00001 -0.00030 0.00021 -0.00009 3.13948 D98 -0.00299 0.00001 -0.00001 -0.00002 -0.00003 -0.00302 D99 -0.00128 -0.00001 0.00007 -0.00010 -0.00003 -0.00131 D100 3.13934 0.00001 0.00036 -0.00033 0.00003 3.13938 D101 -3.12948 0.00000 0.00054 -0.00053 0.00002 -3.12946 D102 0.02676 0.00000 0.00076 -0.00068 0.00008 0.02684 D103 0.00937 -0.00000 0.00004 -0.00002 0.00002 0.00939 D104 -3.11758 -0.00000 0.00026 -0.00018 0.00008 -3.11750 D105 3.13104 -0.00000 -0.00057 0.00054 -0.00003 3.13100 D106 -0.00742 -0.00000 -0.00066 0.00058 -0.00008 -0.00750 D107 -0.00788 0.00000 -0.00008 0.00005 -0.00003 -0.00792 D108 3.13685 0.00000 -0.00017 0.00008 -0.00008 3.13677 D109 -0.00444 0.00000 0.00008 -0.00007 0.00001 -0.00444 D110 -3.13911 -0.00000 0.00003 -0.00001 0.00002 -3.13909 D111 3.12268 0.00000 -0.00014 0.00008 -0.00005 3.12263 D112 -0.01198 -0.00000 -0.00019 0.00015 -0.00004 -0.01202 D113 0.00151 -0.00000 0.00001 0.00001 0.00002 0.00153 D114 -3.13815 0.00000 0.00007 -0.00009 -0.00001 -3.13816 D115 3.13990 0.00000 0.00009 -0.00002 0.00007 3.13997 D116 0.00025 0.00000 0.00015 -0.00012 0.00003 0.00028 D117 -0.00207 -0.00000 -0.00016 0.00014 -0.00002 -0.00209 D118 -3.14056 -0.00000 -0.00025 0.00026 0.00001 -3.14054 D119 3.13265 0.00000 -0.00010 0.00007 -0.00003 3.13261 D120 -0.00584 -0.00000 -0.00019 0.00019 0.00000 -0.00584 D121 0.00353 0.00000 0.00011 -0.00011 0.00000 0.00354 D122 -3.14117 0.00000 0.00020 -0.00023 -0.00003 -3.14120 D123 -3.13998 -0.00000 0.00005 -0.00001 0.00004 -3.13994 D124 -0.00150 0.00000 0.00014 -0.00013 0.00001 -0.00149 Item Value Threshold Converged? Maximum Force 0.000346 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.042609 0.000006 NO RMS Displacement 0.005480 0.000004 NO Predicted change in Energy=-3.735940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746731 -1.673719 2.622691 2 9 0 -3.556649 -0.957801 1.772214 3 9 0 -6.962681 -0.889588 -1.445477 4 8 0 -0.770472 0.244968 -1.226979 5 7 0 -2.100664 1.983347 0.746419 6 7 0 1.546514 -1.083184 0.260679 7 7 0 -1.822209 2.687906 -0.371347 8 7 0 -3.684271 3.489689 0.620783 9 7 0 8.581940 0.995884 -1.723772 10 6 0 -1.491849 -0.229462 -0.116155 11 6 0 -0.879575 -1.601007 0.293278 12 6 0 -1.349831 0.786895 1.044964 13 6 0 -2.971246 -0.420497 -0.463968 14 6 0 -0.805249 -2.549718 -0.904174 15 6 0 0.480069 -1.432016 0.908971 16 6 0 -3.932860 -0.771076 0.483491 17 6 0 -3.421846 -0.238162 -1.772318 18 6 0 2.643129 -0.980863 1.083898 19 6 0 -5.276256 -0.934249 0.186095 20 6 0 -4.759675 -0.392412 -2.123016 21 6 0 -3.218962 2.463601 1.312400 22 6 0 2.396562 -1.262800 2.405009 23 6 0 -5.667916 -0.737794 -1.131882 24 6 0 3.927309 -0.573860 0.501211 25 6 0 -2.800121 3.579869 -0.399327 26 6 0 5.127395 -0.658758 1.222537 27 6 0 3.957547 -0.082812 -0.812622 28 6 0 6.325724 -0.254861 0.655506 29 6 0 5.151199 0.322325 -1.389979 30 6 0 6.343302 0.240225 -0.656792 31 6 0 7.577405 0.656651 -1.245748 32 1 0 -1.545635 -2.023157 1.053560 33 1 0 -0.294067 1.046790 1.153339 34 1 0 -1.719957 0.384924 1.986944 35 1 0 -0.126240 -2.146228 -1.656597 36 1 0 -1.793826 -2.678005 -1.353103 37 1 0 -0.436372 -3.529073 -0.588251 38 1 0 -0.963702 1.199315 -1.299468 39 1 0 -2.688022 0.025544 -2.525984 40 1 0 -5.990243 -1.202248 0.956135 41 1 0 -5.101204 -0.248971 -3.142345 42 1 0 -3.643399 2.042947 2.212972 43 1 0 3.078623 -1.239880 3.243405 44 1 0 -2.866851 4.322127 -1.182394 45 1 0 5.130883 -1.056578 2.232674 46 1 0 3.027175 -0.023479 -1.367686 47 1 0 7.252113 -0.324558 1.216616 48 1 0 5.169826 0.704625 -2.405631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444652 0.000000 3 F 8.752136 4.686069 0.000000 4 O 4.561056 4.266684 6.299081 0.000000 5 N 5.000219 3.438386 6.057836 2.947147 0.000000 6 N 2.562711 5.323790 8.680717 3.057047 4.789725 7 N 5.881114 4.571030 6.354264 2.793959 1.350311 8 N 7.092404 4.595894 5.847689 4.736313 2.189214 9 N 9.349280 12.782181 15.661025 9.395653 11.008858 10 C 3.820785 2.891334 5.668586 1.406911 2.451778 11 C 2.841887 3.125331 6.366598 2.393890 3.813659 12 C 3.597141 2.905667 6.365295 2.406463 1.443737 13 C 4.992132 2.373163 4.137023 2.422486 2.828677 14 C 3.951556 4.155413 6.400235 2.813482 4.995122 15 C 1.751104 4.155137 7.825100 2.989717 4.283843 16 C 5.223937 1.355437 3.593714 3.736141 3.318572 17 C 6.225268 3.619359 3.615065 2.749653 3.608969 18 C 2.538555 6.237913 9.933663 4.300638 5.603928 19 C 6.539127 2.339525 2.346924 4.867177 4.348645 20 C 7.381328 4.115794 2.357855 4.137980 4.576924 21 C 5.878861 3.468638 5.732817 4.167239 1.342225 22 C 1.714113 5.994512 10.127239 5.049238 5.789079 23 C 7.491359 3.597169 1.340821 4.995980 4.863939 24 C 3.978247 7.600822 11.067121 5.072107 6.552549 25 C 7.022317 5.087079 6.196562 3.990745 2.085870 26 C 4.709650 8.706561 12.383115 6.449937 7.710529 27 C 4.964041 7.994381 10.968262 4.757446 6.587985 28 C 6.083432 9.970079 13.468435 7.358640 8.719052 29 C 6.283714 9.352262 12.174478 5.924419 7.740331 30 C 6.763121 10.263741 13.377133 7.136590 8.735448 31 C 8.188624 11.648249 14.623435 8.358043 9.969648 32 H 2.799861 2.386551 6.072442 3.308494 4.056411 33 H 3.262427 3.878896 7.414433 2.556519 2.075215 34 H 3.275170 2.285270 6.394689 3.354163 2.058834 35 H 4.392909 4.993677 6.954182 2.513449 5.169742 36 H 4.823895 3.979228 5.470286 3.099505 5.121557 37 H 3.892585 4.681812 7.091857 3.842262 5.910837 38 H 5.153954 4.561991 6.353943 0.976406 2.468410 39 H 6.418246 4.493995 4.503074 2.326491 3.858317 40 H 6.956041 2.578394 2.609815 5.840071 5.031979 41 H 8.334500 5.200094 2.599009 4.761076 5.395273 42 H 5.766690 3.034185 5.744706 4.829048 2.129404 43 H 2.451780 6.802265 11.087656 6.083144 6.591597 44 H 7.967862 6.089595 6.633778 4.584759 3.126860 45 H 4.444521 8.700287 12.641637 6.963420 7.984070 46 H 4.883322 7.353820 10.027633 3.809723 5.898434 47 H 6.790971 10.841542 14.472953 8.405795 9.644789 48 H 7.106639 9.816793 12.274410 6.073520 8.026866 6 7 8 9 10 6 N 0.000000 7 N 5.095967 0.000000 8 N 6.957151 2.257089 0.000000 9 N 7.599854 10.627244 12.734831 0.000000 10 C 3.178443 2.947083 4.379711 10.274587 0.000000 11 C 2.480949 4.441291 5.821406 10.016616 1.556809 12 C 3.535692 2.417213 3.596474 10.312597 1.549628 13 C 4.623248 3.315272 4.120029 11.707662 1.531693 14 C 3.006392 5.361979 6.862120 10.067888 2.544795 15 C 1.295867 4.890139 6.453522 8.858123 2.526951 16 C 5.492777 4.141274 4.270218 12.830213 2.571275 17 C 5.434311 3.617102 4.437642 12.067149 2.543194 18 C 1.375036 5.959602 7.761205 6.860031 4.370672 19 C 6.824802 5.035989 4.721715 14.121706 3.861322 20 C 6.776960 4.602761 4.873975 13.419592 3.838324 21 C 6.032873 2.199144 1.322007 12.273297 3.503751 22 C 2.313654 6.412041 7.921246 7.772219 4.748031 23 C 7.355713 5.206082 4.987814 14.367128 4.327774 24 C 2.446518 6.667641 8.629187 5.392609 5.465074 25 C 6.408815 1.323893 1.352952 11.746593 4.037667 26 C 3.732026 7.876397 9.757929 4.832438 6.766889 27 C 2.822375 6.424732 8.556564 4.835162 5.495679 28 C 4.866504 8.723711 10.687510 3.509393 7.855607 29 C 4.206410 7.433843 9.599005 3.512133 6.786545 30 C 5.059875 8.529256 10.618071 2.592483 7.867814 31 C 6.455075 9.656258 11.761606 1.163047 9.182186 32 H 3.327702 4.929602 5.928957 10.926846 2.142072 33 H 2.953197 2.711668 4.212463 9.330802 2.162202 34 H 3.975571 3.297835 3.919756 10.966848 2.202845 35 H 2.757556 5.281764 7.043408 9.257958 2.812800 36 H 4.038021 5.455057 6.746143 11.013237 2.759817 37 H 3.261118 6.373258 7.827747 10.153550 3.496332 38 H 3.734306 1.953036 4.041618 9.557232 1.928878 39 H 5.189033 3.532742 4.784867 11.340069 2.702431 40 H 7.569712 5.853888 5.238724 14.978725 4.725639 41 H 7.514561 5.201488 5.490574 13.812691 4.710164 42 H 6.365481 3.226671 2.151696 12.886163 3.901005 43 H 3.356869 7.246523 8.659313 7.743255 5.761667 44 H 7.125843 2.102320 2.147692 11.934479 4.872828 45 H 4.091109 8.315503 10.048566 5.637008 7.075430 46 H 2.442725 5.644540 7.831977 5.658737 4.693649 47 H 5.834654 9.692260 11.597758 3.486816 8.845462 48 H 4.840853 7.547203 9.762725 3.491745 7.105782 11 12 13 14 15 11 C 0.000000 12 C 2.547205 0.000000 13 C 2.518356 2.522628 0.000000 14 C 1.529532 3.902396 3.069024 0.000000 15 C 1.502087 2.879339 3.849637 2.487730 0.000000 16 C 3.169782 3.068316 1.394735 3.856310 4.482390 17 C 3.547841 3.644319 1.395732 3.597713 4.882575 18 C 3.663209 4.366946 5.850735 4.278440 2.216521 19 C 4.448242 4.372276 2.449406 4.877327 5.822851 20 C 4.728040 4.801447 2.439613 4.666586 6.142365 21 C 4.799206 2.525176 3.396301 5.989372 5.387153 22 C 3.912399 4.481790 6.144417 4.781051 2.437152 23 C 5.069953 5.070422 2.796214 5.194270 6.514963 24 C 4.919796 5.476818 6.967435 5.317540 3.575774 25 C 5.568633 3.462660 4.004545 6.465773 6.131091 26 C 6.151020 6.638969 8.275811 6.579886 4.721641 27 C 5.188996 5.689928 6.945773 5.364535 4.108173 28 C 7.338914 7.755713 9.365592 7.651782 5.968385 29 C 6.550023 6.957598 8.208739 6.630529 5.493846 30 C 7.514168 7.898046 9.339943 7.677680 6.294879 31 C 8.887414 9.217368 10.632284 8.981446 7.705681 32 H 1.095389 2.816879 2.627504 2.158278 2.115144 33 H 2.844882 1.092670 3.454837 4.174870 2.608348 34 H 2.742019 1.088990 2.867297 4.219879 3.050149 35 H 2.160275 4.171189 3.534766 1.090870 2.731272 36 H 2.169412 4.237144 2.696891 1.093288 3.440940 37 H 2.165862 4.704187 4.013014 1.093167 2.734810 38 H 3.222689 2.411544 2.711473 3.773143 3.726335 39 H 3.723492 3.888712 2.128634 3.578697 4.894916 40 H 5.168880 5.049554 3.426684 5.671030 6.474562 41 H 5.608356 5.716587 3.426346 5.362655 6.997382 42 H 4.960076 2.863977 3.699507 6.234121 5.547862 43 H 4.949847 5.343423 7.142613 5.831171 3.498426 44 H 6.419532 4.445260 4.797866 7.179823 6.977524 45 H 6.339027 6.841689 8.562767 6.878005 4.850074 46 H 4.528807 5.063178 6.079094 4.613481 3.695253 47 H 8.282887 8.675151 10.361015 8.623815 6.868893 48 H 7.013936 7.376944 8.444703 6.967542 6.127450 16 17 18 19 20 16 C 0.000000 17 C 2.373564 0.000000 18 C 6.606673 6.744886 0.000000 19 C 1.385562 2.785454 7.970249 0.000000 20 C 2.760596 1.391607 8.089010 2.427434 0.000000 21 C 3.414656 4.105626 6.802989 4.128729 4.725747 22 C 6.632918 7.235593 1.373178 7.993976 8.513068 23 C 2.370855 2.388435 8.604779 1.388904 1.387997 24 C 7.862663 7.700110 1.467752 9.216007 9.076518 25 C 4.581832 4.104753 7.254599 5.181816 4.752891 26 C 9.091041 9.068383 2.508895 10.458779 10.441160 27 C 8.025717 7.443157 2.476082 9.326601 8.820598 28 C 10.273004 10.045384 3.777845 11.631331 11.429138 29 C 9.339462 8.599851 3.756166 10.620490 9.963615 30 C 10.388575 9.840293 4.267592 11.709140 11.217226 31 C 11.726673 11.048143 5.696998 13.030645 12.412642 32 H 2.755273 3.833010 4.316601 3.981927 4.804167 33 H 4.122396 4.471417 3.569779 5.448144 5.722540 34 H 2.914386 4.173333 4.660191 4.198873 5.170678 35 H 4.578359 3.809872 4.066668 5.602416 4.976157 36 H 3.403662 2.962941 5.339085 4.187735 3.822690 37 H 4.580459 4.598387 4.332756 5.545917 5.557436 38 H 3.984631 2.886589 4.841780 5.035585 4.197766 39 H 3.352785 1.084459 6.516539 3.869823 2.151468 40 H 2.154559 3.869183 8.637155 1.083773 3.413400 41 H 3.845036 2.167333 8.852767 3.402758 1.084550 42 H 3.315663 4.597291 7.066730 3.954510 5.096846 43 H 7.549688 8.271458 2.218156 8.901941 9.537064 44 H 5.463723 4.631659 7.976068 5.942010 5.166666 45 H 9.235399 9.479395 2.741230 10.607167 10.827571 46 H 7.240708 6.465268 2.659763 8.496511 7.832093 47 H 11.217864 11.084881 4.657369 12.585457 12.467590 48 H 9.663519 8.666415 4.626217 10.886853 9.993916 21 22 23 24 25 21 C 0.000000 22 C 6.827442 0.000000 23 C 4.713895 8.821623 0.000000 24 C 7.807265 2.538163 9.734588 0.000000 25 C 2.086022 7.636836 5.234796 7.957559 0.000000 26 C 8.911727 3.036537 11.049356 1.402757 9.134654 27 C 7.905834 3.765926 9.653002 1.402925 7.697540 28 C 9.945983 4.417581 12.135707 2.424451 9.954842 29 C 9.052486 4.950008 10.873992 2.424387 8.649652 30 C 10.012892 5.216365 12.060331 2.800130 9.737644 31 C 11.241473 6.622194 13.319007 4.229565 10.814558 32 H 4.795625 4.236210 4.839577 5.688468 5.922712 33 H 3.253869 3.760369 6.106162 4.568566 3.886845 34 H 2.650080 4.453706 5.154992 5.917625 4.131430 35 H 6.295267 4.862264 5.741879 4.853837 6.443489 36 H 5.964228 5.803926 4.338424 6.371600 6.409625 37 H 6.875130 4.703309 5.954479 5.381628 7.494001 38 H 3.675115 5.574633 5.090197 5.505323 3.138428 39 H 4.578123 7.199134 3.377273 7.299713 4.143484 40 H 4.609269 8.511251 2.163198 9.947847 5.906165 41 H 5.544874 9.381763 2.145244 9.741411 5.242055 42 H 1.080800 6.888103 4.797836 8.191058 3.146006 43 H 7.556727 1.081037 9.792709 2.946775 8.429656 44 H 3.130830 8.471386 5.783711 8.542003 1.081016 45 H 9.108155 2.747497 11.315295 2.163232 9.556406 46 H 7.237586 4.020798 8.727568 2.146144 6.919481 47 H 10.836347 5.086153 13.138240 3.410026 10.904276 48 H 9.342886 5.891011 11.007254 3.410000 8.707028 26 27 28 29 30 26 C 0.000000 27 C 2.417050 0.000000 28 C 1.385875 2.791643 0.000000 29 C 2.790758 1.386464 2.428304 0.000000 30 C 2.412151 2.412564 1.402692 1.401932 0.000000 31 C 3.718236 3.719916 2.452004 2.453375 1.429437 32 H 6.813184 6.126385 8.077352 7.504649 8.383528 33 H 5.683831 4.818426 6.764893 6.053448 6.926889 34 H 6.968488 6.347471 8.180161 7.656390 8.486838 35 H 6.172735 4.652665 7.109918 5.832341 6.967765 36 H 7.656016 6.332885 8.708228 7.565495 8.672587 37 H 6.517144 5.588700 7.615336 6.833519 7.757337 38 H 6.849409 5.108772 7.685850 6.178132 7.397648 39 H 8.694851 6.863741 9.562852 7.926663 9.225226 40 H 11.134102 10.165636 12.356009 11.487398 12.521924 41 H 11.128538 9.355008 12.041528 10.416762 11.721519 42 H 9.230764 8.452659 10.348384 9.658507 10.546068 43 H 2.935827 4.308442 4.267453 5.310773 5.297205 44 H 9.721156 8.130967 10.432168 8.962736 10.087869 45 H 1.085657 3.405697 2.134913 3.876261 3.391264 46 H 3.394666 1.084992 3.876503 2.152105 3.401707 47 H 2.150849 3.876908 1.085310 3.409785 2.157446 48 H 3.876108 2.151129 3.409880 1.085380 2.156654 31 32 33 34 35 31 C 0.000000 32 H 9.782538 0.000000 33 H 8.238197 3.316769 0.000000 34 H 9.847084 2.588523 1.779361 0.000000 35 H 8.207988 3.061826 4.256673 4.714027 0.000000 36 H 9.947433 2.506482 4.733458 4.532427 1.776440 37 H 9.064943 2.488733 4.898154 4.857838 1.774768 38 H 8.558497 4.032334 2.547143 3.469244 3.467209 39 H 10.364183 4.279645 4.506815 4.629560 3.469172 40 H 13.870286 4.520832 6.127273 4.670869 6.488759 41 H 12.851628 5.778877 6.575748 6.176103 5.527866 42 H 11.823324 4.719963 3.651462 2.549462 6.700236 43 H 6.632373 5.176167 4.579550 5.219679 5.924747 44 H 11.068975 6.856219 4.775216 5.182821 7.040982 45 H 4.584762 6.848393 5.917703 7.005164 6.629563 46 H 4.602394 5.547228 4.304845 5.827143 3.812291 47 H 2.670547 8.961708 7.670035 9.032985 8.124895 48 H 2.672839 8.031452 6.529737 8.177165 6.061083 36 37 38 39 40 36 H 0.000000 37 H 1.775387 0.000000 38 H 3.965550 4.810567 0.000000 39 H 3.079677 4.632498 2.419785 0.000000 40 H 5.012020 6.216488 6.010105 4.953513 0.000000 41 H 4.476644 6.248449 4.755276 2.505734 4.300775 42 H 6.198806 7.012794 4.497748 5.238356 4.197452 43 H 6.851047 5.681301 6.551928 8.254777 9.352932 44 H 7.083951 8.240241 3.658913 4.505312 6.696835 45 H 7.964824 6.713060 7.396556 9.216892 11.195098 46 H 5.503524 4.989275 4.174563 5.831598 9.386345 47 H 9.693874 8.522867 8.726539 10.627131 13.273966 48 H 7.812967 7.256481 6.252077 7.888055 11.810367 41 42 43 44 45 41 H 0.000000 42 H 6.004790 0.000000 43 H 10.424455 7.551445 0.000000 44 H 5.452401 4.162475 9.266729 0.000000 45 H 11.586141 9.305669 2.294984 10.225307 0.000000 46 H 8.322909 7.847789 4.769113 7.325173 4.295984 47 H 13.100026 11.194194 4.729029 11.390362 2.463300 48 H 10.341477 10.039698 6.329759 8.897797 4.961576 46 47 48 46 H 0.000000 47 H 4.961790 0.000000 48 H 2.489662 4.303000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861999 0.0632343 0.0604229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.9145614212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8602008657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000392 0.000168 -0.000130 Rot= 1.000000 -0.000011 -0.000024 -0.000016 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2284 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3059 377. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219256 A.U. after 8 cycles NFock= 8 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 -0.000002552 -0.000008664 -0.000021794 2 9 0.000015570 -0.000019990 0.000009011 3 9 0.000048072 0.000014388 0.000017029 4 8 -0.000013213 -0.000026050 0.000042293 5 7 -0.000015064 -0.000128989 0.000075080 6 7 -0.000037009 -0.000076505 0.000061754 7 7 -0.000136713 0.000078628 0.000013190 8 7 0.000187363 -0.000102979 -0.000044813 9 7 -0.000023751 -0.000010873 0.000012114 10 6 0.000006925 0.000041024 -0.000011536 11 6 0.000000463 0.000027571 -0.000035958 12 6 0.000023740 0.000002797 0.000014918 13 6 -0.000021360 0.000036057 0.000036745 14 6 -0.000011139 -0.000063754 -0.000041475 15 6 -0.000024679 0.000060506 0.000008345 16 6 -0.000018076 0.000015476 0.000004461 17 6 -0.000025950 0.000011905 -0.000034291 18 6 -0.000010286 0.000026702 0.000033123 19 6 0.000041079 0.000007573 0.000023488 20 6 0.000015027 -0.000008997 0.000011050 21 6 -0.000047078 -0.000089695 0.000129187 22 6 0.000044124 0.000007838 -0.000002965 23 6 -0.000071488 -0.000020884 -0.000048325 24 6 0.000039636 -0.000028881 0.000026860 25 6 -0.000008158 0.000188669 -0.000180783 26 6 0.000026099 0.000016983 -0.000011810 27 6 0.000016533 0.000035546 -0.000084575 28 6 -0.000052620 -0.000025195 0.000034271 29 6 -0.000022780 -0.000020673 0.000037533 30 6 0.000012180 0.000011889 -0.000036979 31 6 0.000017885 0.000012394 -0.000010988 32 1 -0.000014646 -0.000011802 0.000025271 33 1 0.000005353 0.000005762 -0.000004555 34 1 -0.000008057 -0.000001534 -0.000011604 35 1 0.000002349 0.000005294 0.000011688 36 1 0.000019304 -0.000014342 0.000001078 37 1 -0.000002043 0.000002088 -0.000008335 38 1 0.000015920 0.000039793 -0.000055143 39 1 0.000016846 0.000014847 0.000014918 40 1 -0.000005110 -0.000000236 0.000001148 41 1 -0.000007073 0.000000682 -0.000004497 42 1 -0.000003981 -0.000016275 0.000016107 43 1 0.000019577 -0.000004308 -0.000001706 44 1 0.000003645 0.000013796 -0.000021363 45 1 -0.000004710 -0.000004110 0.000014366 46 1 0.000000642 0.000000437 0.000007546 47 1 0.000009443 -0.000000606 0.000005255 48 1 -0.000000239 0.000006696 -0.000014337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188669 RMS 0.000043822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197220 RMS 0.000031349 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= -2.64D-06 DEPred=-3.74D-06 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.8730D-01 6.5982D-02 Trust test= 7.08D-01 RLast= 2.20D-02 DXMaxT set to 1.71D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00358 0.00424 0.00674 0.00743 0.00990 Eigenvalues --- 0.01023 0.01191 0.01311 0.01492 0.01692 Eigenvalues --- 0.01694 0.01698 0.01785 0.01801 0.01842 Eigenvalues --- 0.01983 0.02055 0.02063 0.02124 0.02131 Eigenvalues --- 0.02165 0.02167 0.02170 0.02178 0.02192 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02261 0.02354 0.02413 0.02494 Eigenvalues --- 0.02551 0.02575 0.02658 0.03984 0.04863 Eigenvalues --- 0.05063 0.05475 0.05553 0.05641 0.05700 Eigenvalues --- 0.05958 0.06390 0.07442 0.09075 0.12661 Eigenvalues --- 0.13635 0.15844 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16022 0.16239 0.16819 Eigenvalues --- 0.17179 0.18760 0.19927 0.21671 0.22177 Eigenvalues --- 0.22476 0.22660 0.23254 0.23534 0.23685 Eigenvalues --- 0.24025 0.24511 0.24557 0.24822 0.24976 Eigenvalues --- 0.24996 0.24999 0.25000 0.25091 0.26085 Eigenvalues --- 0.27536 0.28007 0.28869 0.29210 0.29426 Eigenvalues --- 0.30093 0.32170 0.32893 0.33765 0.34306 Eigenvalues --- 0.34447 0.34474 0.34499 0.34765 0.35246 Eigenvalues --- 0.35328 0.35346 0.35358 0.35413 0.35444 Eigenvalues --- 0.35545 0.35772 0.35873 0.35887 0.35984 Eigenvalues --- 0.36547 0.39211 0.40908 0.41518 0.42208 Eigenvalues --- 0.42748 0.42984 0.43918 0.45068 0.45571 Eigenvalues --- 0.46373 0.46674 0.47094 0.47361 0.47447 Eigenvalues --- 0.47632 0.47890 0.48075 0.49107 0.51818 Eigenvalues --- 0.52569 0.53032 0.55006 0.55928 0.60130 Eigenvalues --- 0.61756 0.65109 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.25102447D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62268 0.21092 0.15524 -0.01083 -0.00373 RFO-DIIS coefs: 0.02573 Iteration 1 RMS(Cart)= 0.00255241 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30911 0.00001 0.00008 -0.00002 0.00006 3.30916 R2 3.23920 0.00004 -0.00001 0.00013 0.00012 3.23933 R3 2.56140 0.00002 0.00002 0.00004 0.00006 2.56147 R4 2.53379 -0.00005 -0.00004 -0.00009 -0.00013 2.53366 R5 2.65868 0.00002 -0.00003 0.00000 -0.00003 2.65864 R6 1.84514 0.00004 -0.00001 0.00003 0.00002 1.84516 R7 2.55172 0.00016 0.00002 0.00013 0.00016 2.55187 R8 2.72827 -0.00003 -0.00006 -0.00005 -0.00011 2.72816 R9 2.53644 -0.00004 0.00002 -0.00003 -0.00001 2.53643 R10 2.44883 -0.00005 -0.00001 -0.00008 -0.00009 2.44874 R11 2.59844 0.00002 0.00005 -0.00006 -0.00000 2.59844 R12 2.50179 -0.00003 -0.00001 -0.00001 -0.00002 2.50177 R13 2.49823 0.00007 -0.00000 0.00000 -0.00000 2.49823 R14 2.55671 0.00000 0.00004 -0.00006 -0.00002 2.55669 R15 2.19784 -0.00003 0.00001 -0.00004 -0.00003 2.19781 R16 2.94194 0.00005 0.00012 -0.00000 0.00012 2.94206 R17 2.92837 -0.00005 -0.00002 -0.00011 -0.00013 2.92824 R18 2.89448 -0.00000 0.00011 -0.00017 -0.00005 2.89443 R19 2.89040 0.00007 0.00006 0.00007 0.00014 2.89053 R20 2.83853 0.00003 -0.00001 0.00007 0.00005 2.83859 R21 2.06998 0.00003 -0.00004 0.00011 0.00008 2.07006 R22 2.06485 0.00001 0.00000 0.00002 0.00002 2.06487 R23 2.05789 -0.00001 -0.00002 0.00004 0.00001 2.05791 R24 2.63567 -0.00001 0.00003 -0.00009 -0.00007 2.63560 R25 2.63755 0.00002 0.00007 -0.00007 0.00000 2.63755 R26 2.06145 -0.00000 0.00002 -0.00004 -0.00002 2.06143 R27 2.06601 -0.00002 -0.00003 0.00001 -0.00002 2.06600 R28 2.06579 -0.00000 -0.00001 0.00001 -0.00000 2.06578 R29 2.61833 -0.00002 -0.00001 -0.00002 -0.00004 2.61830 R30 2.62976 -0.00000 -0.00003 0.00002 -0.00001 2.62975 R31 2.04933 0.00000 -0.00000 0.00002 0.00001 2.04934 R32 2.59493 -0.00003 -0.00002 -0.00002 -0.00004 2.59489 R33 2.77365 0.00002 0.00002 0.00002 0.00003 2.77368 R34 2.62465 0.00003 0.00002 0.00003 0.00006 2.62470 R35 2.04803 0.00000 0.00001 -0.00001 0.00000 2.04804 R36 2.62293 0.00001 0.00003 -0.00001 0.00002 2.62295 R37 2.04950 0.00001 0.00002 -0.00001 0.00001 2.04951 R38 2.04242 0.00002 -0.00001 0.00005 0.00004 2.04246 R39 2.04286 0.00001 0.00002 -0.00000 0.00001 2.04288 R40 2.65083 -0.00001 0.00003 -0.00007 -0.00005 2.65078 R41 2.65114 0.00006 0.00009 -0.00003 0.00006 2.65120 R42 2.04282 0.00003 -0.00000 0.00004 0.00004 2.04287 R43 2.61892 -0.00004 -0.00002 -0.00004 -0.00005 2.61887 R44 2.05159 0.00002 -0.00001 0.00006 0.00004 2.05164 R45 2.62004 -0.00003 -0.00004 0.00001 -0.00004 2.62000 R46 2.05034 -0.00000 -0.00002 0.00003 0.00000 2.05034 R47 2.65070 0.00004 0.00005 -0.00002 0.00002 2.65073 R48 2.05094 0.00001 0.00000 0.00002 0.00002 2.05096 R49 2.64927 0.00000 0.00003 -0.00005 -0.00002 2.64925 R50 2.05107 0.00002 0.00001 0.00002 0.00003 2.05110 R51 2.70124 -0.00001 -0.00005 0.00007 0.00002 2.70126 A1 1.55999 0.00003 0.00002 0.00003 0.00005 1.56004 A2 1.86162 0.00010 0.00007 0.00030 0.00037 1.86199 A3 2.09017 0.00007 -0.00003 0.00010 0.00007 2.09024 A4 1.91152 -0.00003 0.00002 -0.00008 -0.00006 1.91147 A5 2.26871 -0.00004 -0.00001 0.00001 0.00000 2.26872 A6 1.95718 0.00005 0.00001 0.00014 0.00016 1.95734 A7 1.78924 0.00013 0.00001 0.00031 0.00032 1.78956 A8 1.78869 0.00020 0.00005 0.00046 0.00051 1.78920 A9 1.87872 0.00001 0.00008 0.00012 0.00020 1.87891 A10 1.90016 0.00003 -0.00004 0.00020 0.00015 1.90031 A11 1.93692 0.00000 -0.00002 0.00014 0.00012 1.93704 A12 1.92274 -0.00003 -0.00014 -0.00002 -0.00017 1.92257 A13 1.90678 0.00002 0.00011 -0.00018 -0.00008 1.90671 A14 1.91821 -0.00003 0.00002 -0.00024 -0.00022 1.91799 A15 1.93871 0.00005 0.00016 0.00004 0.00020 1.93890 A16 1.94408 -0.00001 -0.00008 0.00009 0.00000 1.94409 A17 1.85764 -0.00002 -0.00006 -0.00006 -0.00012 1.85752 A18 1.92484 -0.00001 -0.00001 0.00005 0.00004 1.92488 A19 1.91122 -0.00000 0.00006 -0.00002 0.00004 1.91126 A20 1.88521 -0.00000 -0.00007 -0.00011 -0.00017 1.88504 A21 1.91870 -0.00002 -0.00010 0.00002 -0.00007 1.91863 A22 1.90275 0.00003 -0.00002 0.00017 0.00015 1.90290 A23 1.88390 -0.00002 0.00002 -0.00008 -0.00006 1.88384 A24 1.89533 0.00001 0.00005 -0.00004 0.00000 1.89534 A25 1.95508 -0.00000 0.00005 -0.00015 -0.00010 1.95498 A26 1.90753 0.00000 -0.00001 0.00009 0.00008 1.90761 A27 2.14482 -0.00002 0.00012 -0.00023 -0.00012 2.14470 A28 2.10411 0.00000 -0.00007 0.00013 0.00006 2.10416 A29 2.03424 0.00002 -0.00004 0.00010 0.00006 2.03430 A30 1.91858 -0.00002 0.00004 -0.00023 -0.00019 1.91839 A31 1.92870 0.00003 0.00004 0.00007 0.00011 1.92881 A32 1.92392 0.00001 -0.00003 0.00007 0.00004 1.92396 A33 1.89970 0.00000 -0.00000 0.00006 0.00006 1.89976 A34 1.89723 0.00000 -0.00002 0.00002 -0.00000 1.89723 A35 1.89512 -0.00001 -0.00003 0.00002 -0.00001 1.89510 A36 1.98387 -0.00005 -0.00004 -0.00009 -0.00012 1.98375 A37 2.12169 0.00004 -0.00002 0.00017 0.00015 2.12184 A38 2.17748 0.00001 0.00006 -0.00008 -0.00002 2.17746 A39 2.08190 -0.00001 0.00007 -0.00014 -0.00007 2.08183 A40 2.04537 0.00002 -0.00009 0.00019 0.00010 2.04547 A41 2.15588 -0.00001 0.00002 -0.00005 -0.00003 2.15586 A42 2.13190 -0.00001 0.00002 -0.00006 -0.00004 2.13185 A43 2.05417 -0.00002 -0.00003 -0.00012 -0.00015 2.05402 A44 2.09710 0.00003 0.00000 0.00019 0.00019 2.09729 A45 2.00150 -0.00001 0.00001 -0.00004 -0.00003 2.00147 A46 2.07228 0.00002 0.00004 -0.00005 -0.00000 2.07228 A47 2.20928 -0.00001 -0.00005 0.00009 0.00004 2.20931 A48 2.04928 0.00001 0.00001 0.00002 0.00003 2.04931 A49 2.11223 -0.00000 0.00000 0.00001 0.00001 2.11224 A50 2.12167 -0.00001 -0.00001 -0.00004 -0.00005 2.12163 A51 2.06769 -0.00000 0.00000 0.00003 0.00003 2.06771 A52 2.12343 0.00001 0.00001 0.00003 0.00004 2.12347 A53 2.09207 -0.00000 -0.00002 -0.00006 -0.00007 2.09200 A54 1.92876 -0.00010 -0.00005 -0.00022 -0.00027 1.92848 A55 2.14039 0.00004 -0.00003 0.00014 0.00010 2.14049 A56 2.21403 0.00006 0.00008 0.00008 0.00017 2.21419 A57 1.92221 -0.00003 -0.00000 -0.00005 -0.00005 1.92216 A58 2.11048 0.00003 0.00002 0.00009 0.00012 2.11060 A59 2.25042 0.00000 -0.00002 -0.00004 -0.00006 2.25036 A60 2.06944 -0.00000 0.00002 -0.00000 0.00001 2.06945 A61 2.08637 0.00001 -0.00000 0.00004 0.00004 2.08641 A62 2.12737 -0.00001 -0.00001 -0.00004 -0.00005 2.12732 A63 2.12656 -0.00003 -0.00007 0.00006 -0.00002 2.12655 A64 2.08025 0.00001 0.00004 -0.00005 -0.00001 2.08024 A65 2.07637 0.00001 0.00004 -0.00001 0.00003 2.07640 A66 2.00630 -0.00019 -0.00004 -0.00046 -0.00050 2.00580 A67 2.12177 0.00009 0.00000 0.00023 0.00023 2.12201 A68 2.15508 0.00010 0.00004 0.00023 0.00027 2.15535 A69 2.10797 -0.00001 -0.00002 0.00000 -0.00002 2.10796 A70 2.09830 -0.00000 0.00002 -0.00005 -0.00004 2.09826 A71 2.07682 0.00001 0.00001 0.00005 0.00005 2.07687 A72 2.10693 -0.00001 -0.00001 -0.00005 -0.00006 2.10687 A73 2.07117 0.00000 0.00003 -0.00010 -0.00007 2.07110 A74 2.10508 0.00001 -0.00002 0.00015 0.00013 2.10522 A75 2.09034 0.00001 -0.00003 0.00008 0.00005 2.09038 A76 2.10344 -0.00000 -0.00002 0.00005 0.00003 2.10347 A77 2.08939 -0.00000 0.00005 -0.00013 -0.00008 2.08931 A78 2.09114 0.00000 -0.00005 0.00012 0.00007 2.09121 A79 2.10293 -0.00000 0.00000 0.00000 0.00001 2.10293 A80 2.08911 -0.00000 0.00004 -0.00012 -0.00008 2.08904 A81 2.09358 -0.00000 0.00007 -0.00014 -0.00007 2.09351 A82 2.09337 0.00000 -0.00004 0.00006 0.00002 2.09339 A83 2.09623 0.00000 -0.00004 0.00008 0.00004 2.09628 A84 3.14065 -0.00000 -0.00002 -0.00014 -0.00016 3.14050 A85 3.14081 0.00000 0.00000 0.00011 0.00011 3.14093 D1 0.00503 0.00001 0.00014 0.00015 0.00029 0.00532 D2 -3.11938 -0.00001 -0.00024 0.00007 -0.00017 -3.11955 D3 -0.00484 -0.00000 -0.00016 0.00011 -0.00005 -0.00489 D4 3.12438 0.00000 -0.00000 0.00004 0.00004 3.12442 D5 -2.83927 0.00001 0.00052 -0.00094 -0.00042 -2.83969 D6 -0.75525 -0.00001 0.00037 -0.00079 -0.00042 -0.75567 D7 1.35819 -0.00002 0.00036 -0.00087 -0.00051 1.35767 D8 3.00239 0.00001 0.00014 0.00015 0.00028 3.00267 D9 0.01525 0.00001 0.00025 -0.00006 0.00019 0.01544 D10 -1.01825 -0.00001 -0.00015 -0.00004 -0.00018 -1.01843 D11 1.05753 0.00000 -0.00016 0.00003 -0.00013 1.05740 D12 3.12777 0.00001 -0.00016 0.00018 0.00002 3.12779 D13 1.93294 -0.00001 -0.00029 0.00022 -0.00007 1.93287 D14 -2.27447 0.00000 -0.00030 0.00028 -0.00002 -2.27448 D15 -0.20422 0.00001 -0.00031 0.00044 0.00013 -0.20409 D16 -0.02276 -0.00001 -0.00028 0.00011 -0.00017 -0.02294 D17 3.12447 0.00000 -0.00005 -0.00009 -0.00014 3.12433 D18 -2.98914 -0.00002 -0.00015 -0.00014 -0.00029 -2.98943 D19 0.15809 -0.00001 0.00009 -0.00035 -0.00026 0.15784 D20 -0.00368 -0.00001 -0.00009 -0.00037 -0.00046 -0.00413 D21 3.12009 0.00000 0.00031 -0.00028 0.00003 3.12012 D22 -0.00020 0.00001 -0.00004 0.00046 0.00043 0.00022 D23 -3.12587 0.00000 0.00004 0.00012 0.00016 -3.12571 D24 -0.00333 -0.00001 -0.00015 0.00001 -0.00015 -0.00348 D25 3.13046 -0.00000 -0.00004 0.00000 -0.00004 3.13042 D26 0.01911 0.00001 0.00018 -0.00009 0.00008 0.01919 D27 -3.12842 -0.00000 -0.00007 0.00012 0.00005 -3.12837 D28 -0.00971 0.00000 -0.00001 0.00005 0.00004 -0.00967 D29 3.13985 -0.00000 -0.00012 0.00006 -0.00006 3.13979 D30 -0.91405 0.00001 0.00197 0.00005 0.00201 -0.91204 D31 1.23911 0.00002 0.00201 0.00020 0.00221 1.24132 D32 -2.99325 -0.00000 0.00185 0.00009 0.00193 -2.99132 D33 -2.98363 -0.00001 0.00205 -0.00025 0.00180 -2.98183 D34 -0.83047 0.00000 0.00209 -0.00009 0.00200 -0.82847 D35 1.22036 -0.00002 0.00193 -0.00021 0.00172 1.22208 D36 1.19075 0.00003 0.00205 0.00018 0.00223 1.19298 D37 -2.93927 0.00004 0.00209 0.00033 0.00242 -2.93685 D38 -0.88844 0.00002 0.00193 0.00022 0.00214 -0.88630 D39 1.24307 0.00004 0.00112 0.00015 0.00126 1.24434 D40 -0.83725 0.00001 0.00116 -0.00005 0.00112 -0.83613 D41 -2.94564 0.00000 0.00111 -0.00003 0.00108 -2.94456 D42 -2.98372 0.00004 0.00111 0.00039 0.00150 -2.98222 D43 1.21914 0.00002 0.00115 0.00020 0.00135 1.22049 D44 -0.88925 0.00001 0.00110 0.00021 0.00131 -0.88794 D45 -0.88178 0.00003 0.00116 -0.00000 0.00116 -0.88063 D46 -2.96211 0.00001 0.00121 -0.00020 0.00101 -2.96109 D47 1.21269 0.00000 0.00115 -0.00018 0.00097 1.21366 D48 -3.04253 -0.00001 -0.00081 -0.00009 -0.00090 -3.04343 D49 0.09219 -0.00001 -0.00090 0.00005 -0.00084 0.09134 D50 1.17181 -0.00004 -0.00097 -0.00020 -0.00117 1.17065 D51 -1.97666 -0.00004 -0.00105 -0.00006 -0.00111 -1.97777 D52 -0.93975 0.00000 -0.00087 0.00009 -0.00078 -0.94052 D53 2.19496 0.00001 -0.00095 0.00023 -0.00072 2.19425 D54 1.11638 0.00000 -0.00016 0.00026 0.00010 1.11648 D55 -0.98080 -0.00000 -0.00021 0.00028 0.00008 -0.98072 D56 -3.07571 -0.00000 -0.00018 0.00018 0.00000 -3.07571 D57 -1.04777 -0.00001 -0.00016 0.00008 -0.00008 -1.04785 D58 3.13823 -0.00001 -0.00020 0.00011 -0.00009 3.13814 D59 1.04332 -0.00001 -0.00017 0.00000 -0.00017 1.04315 D60 -3.12003 0.00001 -0.00011 0.00020 0.00009 -3.11994 D61 1.06598 0.00001 -0.00015 0.00023 0.00007 1.06605 D62 -1.02894 0.00000 -0.00012 0.00012 -0.00001 -1.02894 D63 1.88869 -0.00002 0.00012 -0.00045 -0.00033 1.88836 D64 -1.23374 -0.00004 -0.00031 -0.00054 -0.00085 -1.23459 D65 -2.23345 0.00002 0.00025 -0.00030 -0.00005 -2.23350 D66 0.92730 0.00001 -0.00017 -0.00039 -0.00057 0.92674 D67 -0.14537 0.00001 0.00028 -0.00037 -0.00009 -0.14546 D68 3.01538 -0.00001 -0.00015 -0.00046 -0.00060 3.01477 D69 -0.00306 -0.00001 -0.00002 -0.00003 -0.00005 -0.00311 D70 3.12998 0.00000 -0.00000 0.00015 0.00015 3.13013 D71 -3.13803 -0.00001 0.00006 -0.00016 -0.00010 -3.13813 D72 -0.00499 0.00000 0.00008 0.00002 0.00010 -0.00489 D73 -3.13235 -0.00001 0.00001 -0.00025 -0.00024 -3.13259 D74 0.01642 -0.00001 -0.00002 -0.00026 -0.00028 0.01615 D75 0.00278 -0.00000 -0.00007 -0.00012 -0.00019 0.00260 D76 -3.13163 -0.00001 -0.00010 -0.00013 -0.00022 -3.13185 D77 3.13638 0.00001 -0.00001 0.00024 0.00023 3.13662 D78 -0.00243 0.00001 -0.00001 0.00019 0.00018 -0.00225 D79 0.00317 0.00000 -0.00003 0.00007 0.00004 0.00321 D80 -3.13564 -0.00000 -0.00002 0.00001 -0.00001 -3.13565 D81 0.00103 0.00000 0.00001 0.00013 0.00014 0.00118 D82 -3.14138 -0.00000 0.00003 -0.00002 0.00000 -3.14137 D83 3.13527 0.00001 0.00004 0.00014 0.00018 3.13545 D84 -0.00714 0.00000 0.00005 -0.00002 0.00004 -0.00710 D85 0.00398 -0.00000 0.00015 -0.00034 -0.00020 0.00378 D86 -3.12397 -0.00001 -0.00002 -0.00027 -0.00029 -3.12427 D87 3.12818 0.00000 0.00006 0.00004 0.00010 3.12828 D88 0.00023 -0.00000 -0.00011 0.00011 0.00000 0.00023 D89 -2.95536 -0.00000 0.00009 -0.00017 -0.00008 -2.95544 D90 0.18899 0.00000 0.00012 0.00001 0.00012 0.18911 D91 0.20426 -0.00001 0.00017 -0.00056 -0.00039 0.20387 D92 -2.93459 -0.00000 0.00020 -0.00039 -0.00018 -2.93477 D93 -3.14149 0.00000 -0.00001 0.00012 0.00011 -3.14138 D94 0.00100 -0.00000 -0.00003 -0.00006 -0.00009 0.00091 D95 -0.00269 0.00001 -0.00001 0.00017 0.00016 -0.00253 D96 3.13980 0.00000 -0.00004 -0.00000 -0.00004 3.13976 D97 3.13948 -0.00001 0.00002 -0.00021 -0.00020 3.13928 D98 -0.00302 0.00000 0.00004 -0.00003 0.00000 -0.00301 D99 -0.00131 -0.00000 0.00000 -0.00006 -0.00006 -0.00137 D100 3.13938 0.00000 0.00003 0.00011 0.00014 3.13952 D101 -3.12946 0.00000 0.00002 0.00012 0.00014 -3.12932 D102 0.02684 0.00000 -0.00000 0.00013 0.00013 0.02697 D103 0.00939 -0.00000 -0.00001 -0.00006 -0.00007 0.00931 D104 -3.11750 -0.00000 -0.00003 -0.00004 -0.00008 -3.11758 D105 3.13100 -0.00000 -0.00001 -0.00013 -0.00014 3.13086 D106 -0.00750 -0.00000 0.00001 -0.00013 -0.00012 -0.00762 D107 -0.00792 0.00000 0.00002 0.00004 0.00006 -0.00786 D108 3.13677 0.00000 0.00004 0.00004 0.00008 3.13685 D109 -0.00444 0.00000 0.00000 0.00005 0.00005 -0.00439 D110 -3.13909 -0.00000 -0.00001 -0.00000 -0.00001 -3.13910 D111 3.12263 0.00000 0.00002 0.00003 0.00005 3.12268 D112 -0.01202 0.00000 0.00001 -0.00002 -0.00001 -0.01203 D113 0.00153 -0.00000 -0.00001 -0.00001 -0.00002 0.00151 D114 -3.13816 0.00000 0.00001 0.00002 0.00003 -3.13813 D115 3.13997 -0.00000 -0.00003 -0.00001 -0.00005 3.13993 D116 0.00028 -0.00000 -0.00001 0.00002 0.00000 0.00028 D117 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D118 -3.14054 -0.00000 -0.00002 -0.00007 -0.00009 -3.14063 D119 3.13261 0.00000 0.00001 0.00003 0.00005 3.13266 D120 -0.00584 -0.00000 -0.00001 -0.00002 -0.00003 -0.00586 D121 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D122 -3.14120 0.00000 0.00002 0.00005 0.00007 -3.14113 D123 -3.13994 -0.00000 -0.00002 -0.00003 -0.00005 -3.13999 D124 -0.00149 0.00000 0.00000 0.00002 0.00002 -0.00147 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.011186 0.000006 NO RMS Displacement 0.002552 0.000004 NO Predicted change in Energy=-6.235536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745417 -1.673361 2.621519 2 9 0 -3.553144 -0.958246 1.772590 3 9 0 -6.964464 -0.888866 -1.439557 4 8 0 -0.771571 0.244431 -1.230676 5 7 0 -2.100331 1.983128 0.744474 6 7 0 1.546816 -1.083428 0.260023 7 7 0 -1.824586 2.687806 -0.373988 8 7 0 -3.684900 3.488375 0.621527 9 7 0 8.583629 0.995285 -1.720157 10 6 0 -1.491624 -0.229291 -0.118713 11 6 0 -0.879345 -1.600875 0.290818 12 6 0 -1.347997 0.787392 1.041831 13 6 0 -2.971547 -0.420040 -0.464315 14 6 0 -0.804058 -2.549596 -0.906658 15 6 0 0.479829 -1.431772 0.907585 16 6 0 -3.931588 -0.770932 0.484570 17 6 0 -3.424216 -0.237190 -1.771880 18 6 0 2.642895 -0.980831 1.083918 19 6 0 -5.275434 -0.934050 0.189270 20 6 0 -4.762579 -0.391478 -2.120498 21 6 0 -3.217895 2.462640 1.312520 22 6 0 2.395490 -1.262580 2.404892 23 6 0 -5.669244 -0.737252 -1.128045 24 6 0 3.927484 -0.574093 0.501903 25 6 0 -2.802935 3.579318 -0.400392 26 6 0 5.127048 -0.658670 1.224085 27 6 0 3.958558 -0.083400 -0.812075 28 6 0 6.325714 -0.254891 0.657749 29 6 0 5.152592 0.321615 -1.388682 30 6 0 6.344212 0.239816 -0.654693 31 6 0 7.578698 0.656219 -1.242883 32 1 0 -1.545834 -2.023150 1.050715 33 1 0 -0.292181 1.047990 1.148088 34 1 0 -1.716096 0.385336 1.984577 35 1 0 -0.124541 -2.145847 -1.658468 36 1 0 -1.792252 -2.678082 -1.356347 37 1 0 -0.435193 -3.528895 -0.590554 38 1 0 -0.964748 1.198746 -1.303887 39 1 0 -2.691492 0.026978 -2.526462 40 1 0 -5.988195 -1.202319 0.960354 41 1 0 -5.105808 -0.247656 -3.139207 42 1 0 -3.640458 2.041797 2.213913 43 1 0 3.077103 -1.239657 3.243662 44 1 0 -2.871633 4.321474 -1.183417 45 1 0 5.129814 -1.056156 2.234381 46 1 0 3.028504 -0.024281 -1.367699 47 1 0 7.251749 -0.324312 1.219500 48 1 0 5.171934 0.703671 -2.404431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439560 0.000000 3 F 8.749288 4.686130 0.000000 4 O 4.562739 4.266519 6.299200 0.000000 5 N 4.999149 3.437931 6.056248 2.947862 0.000000 6 N 2.562601 5.321008 8.681493 3.059463 4.789587 7 N 5.881986 4.570493 6.351879 2.795145 1.350394 8 N 7.090218 4.595078 5.844984 4.737226 2.189005 9 N 9.349299 12.779548 15.664354 9.398040 11.008962 10 C 3.820807 2.891067 5.668479 1.406894 2.451614 11 C 2.842055 3.123751 6.366304 2.394099 3.813356 12 C 3.596262 2.905845 6.364891 2.406525 1.443680 13 C 4.990892 2.373113 4.136942 2.422545 2.827615 14 C 3.951796 4.155506 6.402547 2.812940 4.995213 15 C 1.751134 4.151786 7.824406 2.991291 4.283150 16 C 5.220662 1.355471 3.593677 3.736140 3.317514 17 C 6.224980 3.619366 3.615035 2.749797 3.607564 18 C 2.538550 6.234234 9.933667 4.303161 5.603433 19 C 6.535523 2.339609 2.346901 4.867221 4.347350 20 C 7.380242 4.115835 2.357832 4.138153 4.575411 21 C 5.876038 3.467927 5.730908 4.168069 1.342222 22 C 1.714178 5.989880 10.125621 5.051605 5.788265 23 C 7.488885 3.597277 1.340755 4.996141 4.862502 24 C 3.978280 7.597500 11.068102 5.074734 6.552310 25 C 7.022349 5.086665 6.193776 3.992153 2.086191 26 C 4.709683 8.702663 12.383564 6.452531 7.710002 27 C 4.964053 7.991966 10.970640 4.759919 6.588135 28 C 6.083433 9.966414 13.469575 7.361177 8.718628 29 C 6.283696 9.349948 12.177475 5.926773 7.740534 30 C 6.763158 10.260833 13.379491 7.139058 8.735394 31 C 8.188667 11.645492 14.626330 8.360425 9.969648 32 H 2.799930 2.384202 6.070388 3.308497 4.056047 33 H 3.263949 3.879287 7.413952 2.556177 2.075282 34 H 3.271540 2.285803 6.394815 3.354077 2.058745 35 H 4.392990 4.993783 6.957907 2.512983 5.169750 36 H 4.824174 3.981058 5.473573 3.098171 5.122035 37 H 3.892847 4.681271 7.093796 3.841991 5.910785 38 H 5.155819 4.562578 6.353985 0.976419 2.469937 39 H 6.419128 4.493880 4.503158 2.326465 3.856814 40 H 6.951466 2.578521 2.609776 5.840107 5.030821 41 H 8.333993 5.200140 2.598954 4.761329 5.393725 42 H 5.762330 3.033587 5.743313 4.829724 2.129480 43 H 2.451921 6.797309 11.085516 6.085598 6.590759 44 H 7.968603 6.089161 6.630575 4.586368 3.127225 45 H 4.444519 8.695780 12.641099 6.965952 7.983236 46 H 4.883217 7.351993 10.030558 3.812028 5.898806 47 H 6.791019 10.837596 14.473770 8.408359 9.644238 48 H 7.106652 9.815114 12.278409 6.075678 8.027356 6 7 8 9 10 6 N 0.000000 7 N 5.098090 0.000000 8 N 6.957221 2.256708 0.000000 9 N 7.599928 10.630510 12.736396 0.000000 10 C 3.178854 2.947114 4.379435 10.274967 0.000000 11 C 2.480919 4.441647 5.820736 10.016584 1.556870 12 C 3.534280 2.417282 3.596259 10.310626 1.549560 13 C 4.623889 3.313968 4.118693 11.709073 1.531665 14 C 3.006228 5.362424 6.862339 10.067604 2.545078 15 C 1.295817 4.891184 6.452491 8.858172 2.527029 16 C 5.491902 4.139982 4.268642 12.830083 2.571138 17 C 5.436535 3.615040 4.435784 12.071041 2.543213 18 C 1.375034 5.961776 7.760708 6.860044 4.370970 19 C 6.824252 5.034228 4.719585 14.122389 3.861186 20 C 6.778949 4.600445 4.871688 13.424034 3.838307 21 C 6.031983 2.199164 1.322005 12.272989 3.503560 22 C 2.313613 6.413794 7.919792 7.772198 4.748255 23 C 7.356500 5.203942 4.985433 14.369992 4.327734 24 C 2.446529 6.670342 8.629388 5.392606 5.465417 25 C 6.410747 1.323880 1.352942 11.750440 4.037868 26 C 3.732010 7.878956 9.757638 4.832399 6.767149 27 C 2.822401 6.427772 8.557759 4.835231 5.496046 28 C 4.866469 8.726473 10.687644 3.509354 7.855846 29 C 4.206423 7.437034 9.600551 3.512225 6.786894 30 C 5.059909 8.532333 10.619084 2.592478 7.868142 31 C 6.455129 9.659403 11.762898 1.163032 9.182517 32 H 3.327575 4.929563 5.927623 10.926789 2.142063 33 H 2.951866 2.711822 4.212278 9.327895 2.162151 34 H 3.972146 3.297873 3.919560 10.962729 2.202722 35 H 2.757314 5.282447 7.044075 9.257579 2.812996 36 H 4.037940 5.455165 6.746799 11.012943 2.760199 37 H 3.260698 6.373749 7.827631 10.152998 3.496579 38 H 3.736587 1.954823 4.043371 9.559612 1.929125 39 H 5.192374 3.530535 4.783091 11.345312 2.702334 40 H 7.568420 5.852280 5.236657 14.978407 4.725496 41 H 7.517360 5.199019 5.488171 13.818803 4.710207 42 H 6.363374 3.226756 2.151803 12.884115 3.900830 43 H 3.356826 7.248373 8.657630 7.743146 5.761915 44 H 7.128757 2.102464 2.147855 11.940463 4.873139 45 H 4.091051 8.317723 10.047549 5.636987 7.075606 46 H 2.442677 5.647597 7.833617 5.658901 4.693991 47 H 5.834647 9.694942 11.597605 3.486664 8.845700 48 H 4.840921 7.550548 9.764963 3.491838 7.106190 11 12 13 14 15 11 C 0.000000 12 C 2.547052 0.000000 13 C 2.518313 2.522356 0.000000 14 C 1.529604 3.902303 3.070616 0.000000 15 C 1.502116 2.878134 3.849377 2.487845 0.000000 16 C 3.168995 3.068201 1.394700 3.857539 4.480653 17 C 3.548341 3.643819 1.395733 3.600148 4.883455 18 C 3.663283 4.365272 5.850937 4.278423 2.216595 19 C 4.447534 4.372068 2.449342 4.878960 5.821233 20 C 4.728276 4.800983 2.439582 4.669130 6.142829 21 C 4.798421 2.525123 3.395243 5.989480 5.385497 22 C 3.912582 4.480403 6.143883 4.781201 2.437275 23 C 5.069728 5.070115 2.796199 5.196502 6.514387 24 C 4.919801 5.475021 6.968065 5.317344 3.575823 25 C 5.568875 3.462904 4.003422 6.466483 6.131751 26 C 6.151057 6.637057 8.276164 6.579794 4.721706 27 C 5.188874 5.688126 6.946986 5.364101 4.108150 28 C 7.338882 7.753690 9.366181 7.651581 5.968403 29 C 6.549882 6.955717 8.210124 6.630074 5.493808 30 C 7.514114 7.896081 9.341039 7.677374 6.294911 31 C 8.887362 9.215368 10.633540 8.981141 7.705722 32 H 1.095430 2.817511 2.626392 2.158398 2.115071 33 H 2.845375 1.092680 3.454556 4.174521 2.608268 34 H 2.741169 1.088998 2.867378 4.219583 3.046945 35 H 2.160194 4.170414 3.536927 1.090860 2.731263 36 H 2.169546 4.237704 2.699113 1.093278 3.441081 37 H 2.165952 4.704064 4.014225 1.093164 2.734888 38 H 3.223081 2.412153 2.711566 3.772755 3.727873 39 H 3.724358 3.887920 2.128546 3.581188 4.896724 40 H 5.167927 5.049458 3.426632 5.672403 6.472307 41 H 5.608856 5.716078 3.426345 5.365469 6.998429 42 H 4.958941 2.864033 3.698782 6.234101 5.545173 43 H 4.950075 5.342143 7.141920 5.831338 3.498570 44 H 6.420031 4.445552 4.796775 7.180743 6.978856 45 H 6.339097 6.839801 8.562689 6.878032 4.850137 46 H 4.528533 5.061463 6.080571 4.612842 3.695090 47 H 8.282919 8.673124 10.361475 8.623715 6.868963 48 H 7.013792 7.375176 8.446482 6.967034 6.127432 16 17 18 19 20 16 C 0.000000 17 C 2.373578 0.000000 18 C 6.605082 6.746734 0.000000 19 C 1.385543 2.785450 7.968846 0.000000 20 C 2.760600 1.391602 8.090530 2.427434 0.000000 21 C 3.413334 4.104287 6.801368 4.127063 4.724156 22 C 6.630330 7.236423 1.373159 7.991244 8.513280 23 C 2.370887 2.388458 8.604868 1.388933 1.388007 24 C 7.861556 7.702667 1.467769 9.215259 9.078961 25 C 4.580578 4.102768 7.256390 5.179908 4.750389 26 C 9.089466 9.070699 2.508875 10.457452 10.443293 27 C 8.025485 7.446491 2.476114 9.326999 8.824122 28 C 10.271735 10.048111 3.777798 11.630449 11.431866 29 C 9.339436 8.603531 3.756154 10.621221 9.967682 30 C 10.388051 9.843669 4.267609 11.709244 11.220870 31 C 11.726361 11.051793 5.697024 13.031067 12.416723 32 H 2.753252 3.832103 4.316594 3.979716 4.802749 33 H 4.122381 4.470743 3.568599 5.447992 5.721904 34 H 2.914684 4.173270 4.656007 4.199142 5.170701 35 H 4.580023 3.813619 4.066528 5.604845 4.980229 36 H 3.406311 2.965456 5.339110 4.190840 3.825615 37 H 4.581160 4.600556 4.332564 5.547006 5.559711 38 H 3.985016 2.886159 4.844301 5.035906 4.197522 39 H 3.352732 1.084465 6.519678 3.869823 2.151585 40 H 2.154552 3.869181 8.634815 1.083774 3.413392 41 H 3.845045 2.167359 8.855209 3.402745 1.084555 42 H 3.314639 4.596421 7.063547 3.953225 5.095793 43 H 7.546790 8.272106 2.218112 8.898739 9.536993 44 H 5.462444 4.629585 7.979051 5.939955 5.163886 45 H 9.233212 9.481153 2.741168 10.605025 10.828953 46 H 7.240944 6.468871 2.659719 8.497483 7.835976 47 H 11.216355 11.087478 4.657352 12.584254 12.470131 48 H 9.664104 8.670591 4.626247 10.888384 9.998726 21 22 23 24 25 21 C 0.000000 22 C 6.825000 0.000000 23 C 4.712194 8.820291 0.000000 24 C 7.806106 2.538186 9.735529 0.000000 25 C 2.086440 7.637880 5.232398 7.960119 0.000000 26 C 8.910021 3.036516 11.049824 1.402732 9.136963 27 C 7.905549 3.765970 9.655150 1.402955 7.700830 28 C 9.944555 4.417534 12.136751 2.424394 9.957562 29 C 9.052378 4.949999 10.876638 2.424355 8.653309 30 C 10.012231 5.216384 12.062414 2.800131 9.741008 31 C 11.240982 6.622213 13.321520 4.229576 10.818161 32 H 4.794439 4.236307 4.837668 5.688424 5.922303 33 H 3.253933 3.760567 6.105790 4.566648 3.887068 34 H 2.649954 4.449430 5.155191 5.913443 4.131685 35 H 6.295535 4.862264 5.745364 4.853506 6.444693 36 H 5.965093 5.804115 4.341659 6.371440 6.410179 37 H 6.874854 4.703365 5.956295 5.381195 7.494602 38 H 3.676913 5.577128 5.090313 5.507972 3.140440 39 H 4.576826 7.201291 3.377369 7.303637 4.141463 40 H 4.607657 8.507437 2.163198 9.946131 5.904368 41 H 5.543266 9.382781 2.145213 9.744979 5.239281 42 H 1.080822 6.883897 4.796641 8.188260 3.146428 43 H 7.554026 1.081044 9.790955 2.946755 8.430687 44 H 3.131273 8.473500 5.781038 8.546044 1.081038 45 H 9.105822 2.747401 11.314912 2.163206 9.558146 46 H 7.237807 4.020763 8.730211 2.146129 6.922954 47 H 10.834630 5.086133 13.139008 3.409996 10.906834 48 H 9.343390 5.891042 11.010747 3.410002 8.711145 26 27 28 29 30 26 C 0.000000 27 C 2.417075 0.000000 28 C 1.385847 2.791633 0.000000 29 C 2.790728 1.386445 2.428262 0.000000 30 C 2.412171 2.412588 1.402705 1.401923 0.000000 31 C 3.718259 3.719952 2.452038 2.453407 1.429446 32 H 6.813165 6.126251 8.077278 7.504498 8.383451 33 H 5.682122 4.815710 6.762726 6.050486 6.924223 34 H 6.963973 6.343711 8.175638 7.652569 8.482657 35 H 6.172520 4.652072 7.109597 5.831748 6.967332 36 H 7.655938 6.332490 8.708031 7.565057 8.672283 37 H 6.516873 5.587983 7.614934 6.832772 7.756779 38 H 6.852052 5.111234 7.688426 6.180485 7.400127 39 H 8.698637 6.868367 9.567060 7.931645 9.229992 40 H 11.131655 10.165204 12.354009 11.487274 12.521037 41 H 11.131874 9.359768 12.045606 10.422244 11.726610 42 H 9.227213 8.450924 10.345096 9.656886 10.543703 43 H 2.935731 4.308468 4.267339 5.310728 5.297170 44 H 9.725060 8.135866 10.436675 8.968232 10.093130 45 H 1.085680 3.405729 2.134940 3.876256 3.391320 46 H 3.394655 1.084995 3.876494 2.152169 3.401770 47 H 2.150852 3.876911 1.085322 3.409735 2.157420 48 H 3.876095 2.151130 3.409838 1.085397 2.156613 31 32 33 34 35 31 C 0.000000 32 H 9.782468 0.000000 33 H 8.235348 3.318589 0.000000 34 H 9.842919 2.588802 1.779426 0.000000 35 H 8.207568 3.061829 4.255051 4.712930 0.000000 36 H 9.947118 2.506712 4.733501 4.533443 1.776460 37 H 9.064389 2.488886 4.898082 4.857284 1.774758 38 H 8.560871 4.032670 2.547009 3.469893 3.466695 39 H 10.369200 4.279223 4.505716 4.629178 3.473300 40 H 13.869715 4.518462 6.127292 4.671243 6.490832 41 H 12.857283 5.777650 6.574999 6.176083 5.532516 42 H 11.821114 4.718504 3.651657 2.549437 6.700251 43 H 6.632329 5.176333 4.580047 5.215424 5.924743 44 H 11.074613 6.855899 4.775478 5.183111 7.042615 45 H 4.584826 6.848388 5.916544 7.000484 6.629475 46 H 4.602491 5.546960 4.301848 5.823810 3.811468 47 H 2.670518 8.961696 7.668063 9.028354 8.124675 48 H 2.672818 8.031313 6.526523 8.173719 6.060435 36 37 38 39 40 36 H 0.000000 37 H 1.775368 0.000000 38 H 3.964506 4.810390 0.000000 39 H 3.081420 4.634960 2.418548 0.000000 40 H 5.015069 6.217242 6.010567 4.953514 0.000000 41 H 4.479421 6.251145 4.754878 2.505954 4.300743 42 H 6.199991 7.012230 4.499453 5.237479 4.196137 43 H 6.851260 5.681376 6.554583 8.256838 9.348503 44 H 7.084402 8.241118 3.660896 4.503212 6.694849 45 H 7.964859 6.712972 7.399162 9.220175 11.191721 46 H 5.502952 4.988333 4.176832 5.836412 9.386611 47 H 9.693770 8.522600 8.729146 10.631259 13.271554 48 H 7.812466 7.255662 6.254211 7.893432 11.811141 41 42 43 44 45 41 H 0.000000 42 H 6.003728 0.000000 43 H 10.425215 7.546784 0.000000 44 H 5.449184 4.162917 9.268908 0.000000 45 H 11.588662 9.301366 2.294764 10.228558 0.000000 46 H 8.327975 7.846762 4.769082 7.330154 4.295957 47 H 13.103946 11.190509 4.728928 11.394744 2.463369 48 H 10.347797 10.038822 6.329755 8.903838 4.961586 46 47 48 46 H 0.000000 47 H 4.961795 0.000000 48 H 2.489783 4.302935 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864159 0.0632282 0.0604143 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.9857598387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.9313940873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000155 -0.000071 0.000378 Rot= 1.000000 0.000020 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1330 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219313 A.U. after 8 cycles NFock= 8 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 0.000002271 0.000004974 -0.000010374 2 9 -0.000014759 0.000002291 0.000000722 3 9 0.000004935 0.000000771 0.000002686 4 8 0.000018594 0.000015641 0.000013631 5 7 -0.000009540 -0.000005650 -0.000030824 6 7 -0.000010508 0.000008681 0.000000031 7 7 0.000012123 -0.000004864 -0.000013244 8 7 0.000005471 -0.000002047 0.000008275 9 7 0.000000924 0.000004194 -0.000004688 10 6 -0.000010986 0.000007311 0.000010313 11 6 -0.000000907 -0.000011074 -0.000004472 12 6 0.000013646 0.000018466 0.000007491 13 6 0.000000970 0.000003620 -0.000020041 14 6 -0.000001128 -0.000011937 -0.000010872 15 6 -0.000011370 -0.000012501 0.000016876 16 6 -0.000021063 -0.000010570 0.000015957 17 6 -0.000004990 0.000004589 -0.000007408 18 6 -0.000002242 -0.000012326 0.000007747 19 6 0.000018233 0.000000625 0.000018793 20 6 -0.000001545 0.000001332 -0.000001121 21 6 -0.000003491 -0.000005162 0.000025458 22 6 0.000010091 0.000003174 -0.000002638 23 6 -0.000004579 0.000004940 -0.000013597 24 6 0.000007351 -0.000006393 0.000011358 25 6 0.000001040 -0.000002599 0.000003640 26 6 0.000017222 0.000000215 0.000010943 27 6 0.000008679 0.000014377 -0.000041097 28 6 -0.000003288 -0.000011849 0.000024713 29 6 -0.000013941 -0.000001686 -0.000006118 30 6 0.000000090 0.000009308 -0.000018851 31 6 -0.000012968 -0.000012826 0.000013310 32 1 0.000017129 -0.000001031 -0.000005853 33 1 -0.000003635 0.000006831 0.000005327 34 1 -0.000001209 0.000002709 -0.000008814 35 1 -0.000000664 -0.000003455 -0.000002172 36 1 0.000004686 0.000001343 0.000002188 37 1 -0.000004256 0.000004149 0.000000412 38 1 -0.000011525 -0.000004573 0.000005169 39 1 -0.000002864 0.000000681 -0.000000512 40 1 -0.000004288 -0.000000889 0.000002340 41 1 -0.000001225 0.000001048 -0.000004370 42 1 -0.000000801 0.000001584 -0.000000525 43 1 0.000004508 -0.000002992 0.000002538 44 1 0.000002674 -0.000002981 -0.000000567 45 1 0.000002188 0.000002475 -0.000000864 46 1 0.000009769 0.000003179 -0.000000494 47 1 0.000000411 -0.000002943 0.000005856 48 1 -0.000005235 0.000001839 -0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041097 RMS 0.000009759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038532 RMS 0.000008284 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= -5.63D-07 DEPred=-6.24D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 7.91D-03 DXMaxT set to 1.71D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00365 0.00466 0.00660 0.00733 0.00974 Eigenvalues --- 0.01000 0.01188 0.01311 0.01502 0.01691 Eigenvalues --- 0.01695 0.01706 0.01787 0.01789 0.01838 Eigenvalues --- 0.01989 0.02059 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02179 0.02191 Eigenvalues --- 0.02198 0.02202 0.02219 0.02224 0.02241 Eigenvalues --- 0.02248 0.02261 0.02387 0.02412 0.02498 Eigenvalues --- 0.02552 0.02574 0.02704 0.03991 0.04848 Eigenvalues --- 0.05078 0.05474 0.05642 0.05698 0.05769 Eigenvalues --- 0.05998 0.06414 0.07402 0.09161 0.12692 Eigenvalues --- 0.14376 0.15889 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16015 0.16036 0.16287 0.16831 Eigenvalues --- 0.17251 0.18836 0.19899 0.21876 0.22295 Eigenvalues --- 0.22531 0.22630 0.23249 0.23614 0.23853 Eigenvalues --- 0.24167 0.24455 0.24623 0.24913 0.24974 Eigenvalues --- 0.24999 0.25000 0.25087 0.25255 0.26369 Eigenvalues --- 0.27538 0.27726 0.28832 0.29307 0.29448 Eigenvalues --- 0.29766 0.32220 0.33016 0.34188 0.34348 Eigenvalues --- 0.34448 0.34478 0.34498 0.34765 0.35251 Eigenvalues --- 0.35325 0.35346 0.35382 0.35430 0.35448 Eigenvalues --- 0.35550 0.35811 0.35882 0.35888 0.36040 Eigenvalues --- 0.36698 0.39311 0.41033 0.41539 0.42212 Eigenvalues --- 0.42841 0.43051 0.44435 0.45290 0.45613 Eigenvalues --- 0.46373 0.46677 0.47306 0.47368 0.47573 Eigenvalues --- 0.47639 0.47973 0.48316 0.49171 0.51952 Eigenvalues --- 0.52701 0.53037 0.54972 0.56144 0.60071 Eigenvalues --- 0.62120 0.65290 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.29049576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14364 0.01899 -0.02252 -0.08050 0.00336 RFO-DIIS coefs: -0.02248 -0.04050 Iteration 1 RMS(Cart)= 0.00107034 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30916 -0.00001 -0.00011 0.00007 -0.00004 3.30913 R2 3.23933 0.00001 -0.00005 0.00009 0.00004 3.23937 R3 2.56147 -0.00000 -0.00007 0.00007 -0.00001 2.56146 R4 2.53366 -0.00001 0.00011 -0.00013 -0.00002 2.53364 R5 2.65864 -0.00001 0.00010 -0.00012 -0.00001 2.65863 R6 1.84516 -0.00000 0.00001 -0.00001 0.00000 1.84516 R7 2.55187 0.00000 0.00001 0.00001 0.00002 2.55189 R8 2.72816 -0.00002 0.00008 -0.00014 -0.00006 2.72810 R9 2.53643 0.00000 -0.00008 0.00007 -0.00000 2.53643 R10 2.44874 0.00001 0.00007 -0.00007 -0.00000 2.44874 R11 2.59844 0.00001 0.00000 0.00001 0.00001 2.59845 R12 2.50177 -0.00000 -0.00001 0.00000 -0.00000 2.50177 R13 2.49823 -0.00001 0.00009 -0.00010 -0.00001 2.49822 R14 2.55669 0.00001 0.00001 -0.00001 0.00000 2.55669 R15 2.19781 0.00000 0.00001 -0.00001 -0.00000 2.19781 R16 2.94206 0.00003 -0.00009 0.00017 0.00008 2.94214 R17 2.92824 -0.00000 0.00001 -0.00005 -0.00004 2.92820 R18 2.89443 0.00003 -0.00005 0.00014 0.00008 2.89451 R19 2.89053 0.00001 -0.00002 0.00009 0.00007 2.89060 R20 2.83859 0.00001 0.00003 0.00001 0.00003 2.83862 R21 2.07006 -0.00001 -0.00000 -0.00001 -0.00002 2.07005 R22 2.06487 -0.00000 -0.00001 0.00001 -0.00000 2.06487 R23 2.05791 -0.00001 0.00000 -0.00002 -0.00002 2.05789 R24 2.63560 0.00003 0.00002 0.00006 0.00007 2.63567 R25 2.63755 0.00001 -0.00003 0.00005 0.00001 2.63757 R26 2.06143 -0.00000 -0.00000 -0.00000 -0.00001 2.06142 R27 2.06600 -0.00001 0.00001 -0.00003 -0.00002 2.06598 R28 2.06578 -0.00000 0.00000 -0.00002 -0.00001 2.06577 R29 2.61830 -0.00001 0.00002 -0.00005 -0.00003 2.61827 R30 2.62975 -0.00000 0.00004 -0.00003 0.00001 2.62975 R31 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 R32 2.59489 -0.00000 0.00002 -0.00003 -0.00001 2.59488 R33 2.77368 0.00001 -0.00000 0.00004 0.00004 2.77372 R34 2.62470 0.00001 -0.00002 0.00005 0.00003 2.62474 R35 2.04804 0.00000 -0.00000 0.00001 0.00001 2.04805 R36 2.62295 -0.00000 -0.00003 0.00001 -0.00001 2.62294 R37 2.04951 0.00000 -0.00001 0.00002 0.00001 2.04952 R38 2.04246 -0.00000 -0.00000 0.00001 0.00000 2.04246 R39 2.04288 0.00001 -0.00000 0.00002 0.00001 2.04289 R40 2.65078 0.00001 0.00002 -0.00001 0.00001 2.65079 R41 2.65120 0.00004 -0.00003 0.00011 0.00008 2.65128 R42 2.04287 -0.00000 0.00001 -0.00000 0.00000 2.04287 R43 2.61887 -0.00002 0.00001 -0.00006 -0.00005 2.61883 R44 2.05164 -0.00000 -0.00001 0.00002 0.00001 2.05164 R45 2.62000 -0.00002 0.00003 -0.00006 -0.00003 2.61997 R46 2.05034 -0.00001 -0.00000 -0.00002 -0.00002 2.05033 R47 2.65073 0.00003 -0.00001 0.00006 0.00005 2.65078 R48 2.05096 0.00000 -0.00001 0.00002 0.00001 2.05098 R49 2.64925 0.00001 -0.00000 0.00001 0.00001 2.64926 R50 2.05110 0.00001 -0.00001 0.00003 0.00002 2.05112 R51 2.70126 -0.00002 0.00000 -0.00003 -0.00003 2.70124 A1 1.56004 0.00001 0.00004 0.00000 0.00004 1.56008 A2 1.86199 -0.00002 -0.00005 -0.00005 -0.00009 1.86190 A3 2.09024 -0.00001 0.00007 -0.00007 -0.00001 2.09023 A4 1.91147 0.00002 0.00001 0.00006 0.00007 1.91154 A5 2.26872 -0.00001 -0.00007 0.00003 -0.00004 2.26868 A6 1.95734 0.00001 -0.00004 0.00009 0.00005 1.95739 A7 1.78956 -0.00001 0.00003 -0.00005 -0.00002 1.78954 A8 1.78920 0.00000 -0.00000 0.00009 0.00008 1.78929 A9 1.87891 -0.00000 -0.00006 0.00003 -0.00003 1.87888 A10 1.90031 -0.00002 0.00004 -0.00029 -0.00025 1.90006 A11 1.93704 0.00000 0.00002 -0.00004 -0.00002 1.93702 A12 1.92257 0.00002 0.00004 0.00010 0.00014 1.92271 A13 1.90671 -0.00000 0.00004 0.00010 0.00014 1.90684 A14 1.91799 0.00000 -0.00008 0.00010 0.00002 1.91801 A15 1.93890 0.00000 -0.00000 0.00008 0.00007 1.93898 A16 1.94409 0.00000 0.00007 -0.00004 0.00003 1.94411 A17 1.85752 0.00000 0.00004 0.00001 0.00004 1.85756 A18 1.92488 -0.00000 0.00002 -0.00003 -0.00001 1.92487 A19 1.91126 -0.00000 -0.00010 0.00006 -0.00005 1.91121 A20 1.88504 -0.00000 -0.00002 -0.00008 -0.00009 1.88494 A21 1.91863 -0.00003 0.00001 -0.00018 -0.00016 1.91847 A22 1.90290 0.00000 0.00003 -0.00003 -0.00000 1.90290 A23 1.88384 0.00001 -0.00008 0.00009 0.00000 1.88384 A24 1.89534 0.00001 0.00007 -0.00003 0.00004 1.89538 A25 1.95498 0.00001 -0.00004 0.00009 0.00005 1.95503 A26 1.90761 -0.00000 0.00000 0.00006 0.00006 1.90767 A27 2.14470 0.00002 -0.00011 0.00015 0.00004 2.14474 A28 2.10416 -0.00001 0.00009 -0.00012 -0.00003 2.10413 A29 2.03430 -0.00001 0.00002 -0.00003 -0.00001 2.03429 A30 1.91839 0.00001 0.00008 -0.00007 0.00001 1.91841 A31 1.92881 -0.00000 -0.00002 0.00002 0.00001 1.92882 A32 1.92396 -0.00000 -0.00001 -0.00001 -0.00002 1.92394 A33 1.89976 -0.00000 -0.00003 0.00004 0.00001 1.89977 A34 1.89723 -0.00000 -0.00002 0.00002 0.00000 1.89723 A35 1.89510 0.00000 -0.00001 -0.00000 -0.00001 1.89509 A36 1.98375 -0.00001 0.00001 -0.00006 -0.00005 1.98371 A37 2.12184 0.00002 -0.00002 0.00011 0.00009 2.12194 A38 2.17746 -0.00001 0.00001 -0.00005 -0.00004 2.17741 A39 2.08183 0.00002 -0.00003 0.00010 0.00006 2.08189 A40 2.04547 -0.00002 0.00005 -0.00009 -0.00004 2.04543 A41 2.15586 -0.00000 -0.00001 -0.00001 -0.00002 2.15584 A42 2.13185 0.00000 -0.00001 0.00002 0.00002 2.13187 A43 2.05402 0.00000 0.00012 -0.00013 -0.00001 2.05401 A44 2.09729 -0.00000 -0.00011 0.00011 -0.00000 2.09728 A45 2.00147 -0.00000 0.00002 -0.00003 -0.00001 2.00146 A46 2.07228 0.00002 0.00003 0.00003 0.00006 2.07234 A47 2.20931 -0.00002 -0.00005 -0.00000 -0.00005 2.20927 A48 2.04931 0.00000 -0.00003 0.00005 0.00002 2.04932 A49 2.11224 0.00000 -0.00001 0.00002 0.00001 2.11225 A50 2.12163 -0.00000 0.00004 -0.00007 -0.00002 2.12160 A51 2.06771 -0.00000 -0.00003 0.00002 -0.00001 2.06770 A52 2.12347 0.00000 -0.00004 0.00005 0.00001 2.12348 A53 2.09200 0.00000 0.00007 -0.00007 0.00001 2.09201 A54 1.92848 -0.00001 -0.00001 -0.00009 -0.00009 1.92839 A55 2.14049 0.00001 0.00004 0.00003 0.00008 2.14057 A56 2.21419 0.00000 -0.00004 0.00005 0.00002 2.21421 A57 1.92216 -0.00000 -0.00003 -0.00001 -0.00003 1.92212 A58 2.11060 0.00000 -0.00004 0.00007 0.00003 2.11062 A59 2.25036 0.00000 0.00007 -0.00006 0.00001 2.25036 A60 2.06945 -0.00000 -0.00003 0.00002 -0.00002 2.06943 A61 2.08641 -0.00000 -0.00003 0.00003 0.00001 2.08642 A62 2.12732 0.00001 0.00006 -0.00005 0.00001 2.12734 A63 2.12655 -0.00002 -0.00001 -0.00007 -0.00007 2.12647 A64 2.08024 0.00002 0.00003 0.00002 0.00005 2.08029 A65 2.07640 0.00001 -0.00003 0.00005 0.00002 2.07642 A66 2.00580 0.00001 -0.00003 -0.00001 -0.00004 2.00576 A67 2.12201 -0.00001 0.00002 -0.00002 -0.00001 2.12200 A68 2.15535 0.00000 0.00001 0.00003 0.00004 2.15539 A69 2.10796 -0.00000 0.00001 -0.00002 -0.00001 2.10795 A70 2.09826 0.00000 0.00002 -0.00001 0.00002 2.09828 A71 2.07687 -0.00000 -0.00003 0.00003 -0.00000 2.07687 A72 2.10687 -0.00000 0.00004 -0.00005 -0.00002 2.10685 A73 2.07110 0.00001 0.00006 -0.00003 0.00003 2.07113 A74 2.10522 -0.00001 -0.00010 0.00009 -0.00001 2.10520 A75 2.09038 -0.00001 -0.00001 0.00000 -0.00001 2.09038 A76 2.10347 -0.00000 -0.00003 0.00002 -0.00002 2.10345 A77 2.08931 0.00001 0.00004 -0.00002 0.00002 2.08933 A78 2.09121 -0.00001 -0.00003 0.00002 -0.00001 2.09120 A79 2.10293 -0.00000 -0.00002 0.00000 -0.00002 2.10292 A80 2.08904 0.00001 0.00005 -0.00002 0.00003 2.08907 A81 2.09351 0.00001 0.00002 0.00001 0.00003 2.09354 A82 2.09339 -0.00001 0.00001 -0.00002 -0.00002 2.09337 A83 2.09628 -0.00001 -0.00003 0.00002 -0.00001 2.09627 A84 3.14050 0.00001 0.00001 0.00052 0.00052 3.14102 A85 3.14093 -0.00000 0.00001 -0.00029 -0.00027 3.14065 D1 0.00532 -0.00000 -0.00002 -0.00004 -0.00006 0.00527 D2 -3.11955 -0.00000 -0.00005 -0.00011 -0.00015 -3.11970 D3 -0.00489 0.00000 0.00004 -0.00002 0.00002 -0.00487 D4 3.12442 0.00000 -0.00000 0.00010 0.00010 3.12452 D5 -2.83969 -0.00001 -0.00046 0.00005 -0.00042 -2.84011 D6 -0.75567 0.00000 -0.00042 0.00002 -0.00040 -0.75607 D7 1.35767 -0.00001 -0.00049 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0.01919 0.00000 -0.00005 0.00014 0.00009 0.01928 D27 -3.12837 -0.00000 -0.00007 0.00006 -0.00001 -3.12838 D28 -0.00967 -0.00000 0.00000 -0.00007 -0.00007 -0.00974 D29 3.13979 -0.00000 0.00002 -0.00010 -0.00008 3.13971 D30 -0.91204 -0.00001 -0.00070 -0.00009 -0.00079 -0.91283 D31 1.24132 -0.00001 -0.00063 -0.00009 -0.00072 1.24060 D32 -2.99132 -0.00001 -0.00060 -0.00020 -0.00080 -2.99211 D33 -2.98183 0.00001 -0.00074 0.00019 -0.00055 -2.98238 D34 -0.82847 0.00001 -0.00067 0.00018 -0.00048 -0.82895 D35 1.22208 0.00001 -0.00063 0.00008 -0.00056 1.22152 D36 1.19298 -0.00001 -0.00069 -0.00006 -0.00075 1.19223 D37 -2.93685 -0.00001 -0.00062 -0.00007 -0.00069 -2.93753 D38 -0.88630 -0.00001 -0.00058 -0.00018 -0.00076 -0.88706 D39 1.24434 -0.00000 0.00030 -0.00011 0.00019 1.24453 D40 -0.83613 0.00000 0.00021 0.00005 0.00026 -0.83587 D41 -2.94456 -0.00000 0.00018 -0.00006 0.00012 -2.94444 D42 -2.98222 -0.00001 0.00027 -0.00019 0.00008 -2.98214 D43 1.22049 0.00000 0.00019 -0.00003 0.00015 1.22065 D44 -0.88794 -0.00001 0.00016 -0.00014 0.00001 -0.88793 D45 -0.88063 0.00000 0.00029 0.00006 0.00035 -0.88027 D46 -2.96109 0.00001 0.00021 0.00021 0.00042 -2.96067 D47 1.21366 0.00000 0.00018 0.00011 0.00029 1.21394 D48 -3.04343 0.00001 0.00027 0.00014 0.00042 -3.04301 D49 0.09134 0.00001 0.00020 0.00009 0.00029 0.09164 D50 1.17065 0.00001 0.00031 0.00007 0.00038 1.17103 D51 -1.97777 0.00001 0.00024 0.00003 0.00026 -1.97751 D52 -0.94052 -0.00001 0.00028 -0.00018 0.00011 -0.94042 D53 2.19425 -0.00001 0.00021 -0.00022 -0.00001 2.19423 D54 1.11648 0.00000 -0.00000 0.00018 0.00018 1.11666 D55 -0.98072 -0.00000 -0.00000 0.00016 0.00016 -0.98056 D56 -3.07571 0.00000 0.00003 0.00016 0.00018 -3.07553 D57 -1.04785 -0.00000 -0.00010 0.00020 0.00010 -1.04775 D58 3.13814 -0.00000 -0.00010 0.00018 0.00008 3.13821 D59 1.04315 -0.00000 -0.00007 0.00017 0.00010 1.04325 D60 -3.11994 0.00000 -0.00002 0.00027 0.00025 -3.11969 D61 1.06605 0.00000 -0.00003 0.00025 0.00022 1.06627 D62 -1.02894 0.00000 0.00000 0.00024 0.00025 -1.02870 D63 1.88836 -0.00000 -0.00018 -0.00012 -0.00030 1.88805 D64 -1.23459 -0.00000 -0.00021 -0.00020 -0.00041 -1.23501 D65 -2.23350 0.00000 -0.00013 -0.00007 -0.00020 -2.23369 D66 0.92674 0.00000 -0.00016 -0.00015 -0.00031 0.92643 D67 -0.14546 -0.00000 -0.00025 -0.00006 -0.00032 -0.14577 D68 3.01477 -0.00000 -0.00028 -0.00014 -0.00043 3.01435 D69 -0.00311 0.00000 -0.00007 0.00009 0.00002 -0.00309 D70 3.13013 -0.00000 -0.00008 0.00000 -0.00008 3.13005 D71 -3.13813 0.00000 0.00000 0.00013 0.00014 -3.13800 D72 -0.00489 0.00000 -0.00001 0.00005 0.00004 -0.00485 D73 -3.13259 0.00000 0.00008 -0.00005 0.00003 -3.13256 D74 0.01615 0.00000 0.00011 -0.00006 0.00005 0.01620 D75 0.00260 -0.00000 0.00001 -0.00010 -0.00008 0.00251 D76 -3.13185 -0.00000 0.00004 -0.00010 -0.00006 -3.13191 D77 3.13662 -0.00000 -0.00001 -0.00007 -0.00008 3.13654 D78 -0.00225 -0.00000 -0.00001 -0.00006 -0.00007 -0.00232 D79 0.00321 0.00000 0.00000 0.00001 0.00001 0.00323 D80 -3.13565 0.00000 -0.00000 0.00003 0.00002 -3.13563 D81 0.00118 0.00000 -0.00001 0.00008 0.00007 0.00125 D82 -3.14137 0.00000 0.00001 0.00003 0.00004 -3.14134 D83 3.13545 0.00000 -0.00004 0.00008 0.00005 3.13549 D84 -0.00710 0.00000 -0.00002 0.00004 0.00001 -0.00709 D85 0.00378 0.00000 -0.00005 0.00007 0.00002 0.00380 D86 -3.12427 -0.00000 -0.00001 -0.00007 -0.00007 -3.12434 D87 3.12828 0.00000 0.00003 0.00001 0.00004 3.12832 D88 0.00023 -0.00000 0.00007 -0.00012 -0.00005 0.00018 D89 -2.95544 -0.00000 -0.00010 -0.00035 -0.00045 -2.95589 D90 0.18911 -0.00000 -0.00013 -0.00021 -0.00035 0.18877 D91 0.20387 -0.00000 -0.00019 -0.00029 -0.00047 0.20339 D92 -2.93477 -0.00000 -0.00022 -0.00016 -0.00037 -2.93514 D93 -3.14138 -0.00000 0.00002 -0.00002 0.00000 -3.14138 D94 0.00091 -0.00000 0.00000 -0.00003 -0.00003 0.00088 D95 -0.00253 -0.00000 0.00002 -0.00003 -0.00000 -0.00254 D96 3.13976 -0.00000 0.00001 -0.00004 -0.00003 3.13973 D97 3.13928 -0.00000 -0.00001 -0.00003 -0.00004 3.13924 D98 -0.00301 -0.00000 -0.00000 -0.00001 -0.00001 -0.00303 D99 -0.00137 -0.00000 -0.00003 0.00002 -0.00001 -0.00138 D100 3.13952 -0.00000 -0.00001 0.00003 0.00002 3.13954 D101 -3.12932 0.00000 -0.00004 0.00008 0.00004 -3.12929 D102 0.02697 -0.00000 -0.00007 0.00006 -0.00001 0.02695 D103 0.00931 -0.00000 -0.00001 -0.00005 -0.00007 0.00925 D104 -3.11758 -0.00000 -0.00004 -0.00008 -0.00011 -3.11769 D105 3.13086 -0.00000 0.00005 -0.00008 -0.00003 3.13083 D106 -0.00762 0.00000 0.00005 -0.00007 -0.00002 -0.00764 D107 -0.00786 0.00000 0.00002 0.00005 0.00006 -0.00779 D108 3.13685 0.00000 0.00002 0.00006 0.00008 3.13693 D109 -0.00439 0.00000 -0.00000 0.00003 0.00003 -0.00436 D110 -3.13910 -0.00000 -0.00000 -0.00001 -0.00001 -3.13911 D111 3.12268 0.00000 0.00002 0.00005 0.00008 3.12276 D112 -0.01203 0.00000 0.00002 0.00001 0.00003 -0.01199 D113 0.00151 -0.00000 -0.00000 -0.00003 -0.00003 0.00148 D114 -3.13813 0.00000 -0.00001 0.00001 0.00001 -3.13813 D115 3.13993 -0.00000 -0.00001 -0.00004 -0.00005 3.13988 D116 0.00028 -0.00000 -0.00001 0.00000 -0.00001 0.00027 D117 -0.00210 0.00000 0.00002 -0.00001 0.00001 -0.00210 D118 -3.14063 -0.00000 0.00002 -0.00005 -0.00003 -3.14066 D119 3.13266 0.00000 0.00002 0.00003 0.00005 3.13271 D120 -0.00586 0.00000 0.00002 -0.00001 0.00001 -0.00585 D121 0.00354 -0.00000 -0.00001 0.00000 -0.00001 0.00353 D122 -3.14113 0.00000 -0.00002 0.00005 0.00003 -3.14110 D123 -3.13999 -0.00000 -0.00001 -0.00003 -0.00004 -3.14004 D124 -0.00147 -0.00000 -0.00001 0.00001 -0.00001 -0.00148 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004239 0.000006 NO RMS Displacement 0.001070 0.000004 NO Predicted change in Energy=-6.259401D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746034 -1.672562 2.621980 2 9 0 -3.554383 -0.958154 1.772309 3 9 0 -6.963784 -0.888764 -1.441801 4 8 0 -0.771195 0.245384 -1.229306 5 7 0 -2.101504 1.982984 0.745263 6 7 0 1.547041 -1.083217 0.260265 7 7 0 -1.826150 2.687433 -0.373453 8 7 0 -3.686305 3.487881 0.622393 9 7 0 8.583748 0.994250 -1.721633 10 6 0 -1.491673 -0.228939 -0.117885 11 6 0 -0.879135 -1.600514 0.291461 12 6 0 -1.348750 0.787603 1.042839 13 6 0 -2.971433 -0.419838 -0.464296 14 6 0 -0.803919 -2.549258 -0.906046 15 6 0 0.480121 -1.431318 0.908067 16 6 0 -3.932015 -0.770850 0.484053 17 6 0 -3.423402 -0.236860 -1.772094 18 6 0 2.643324 -0.980641 1.083899 19 6 0 -5.275669 -0.933990 0.187968 20 6 0 -4.761558 -0.391222 -2.121492 21 6 0 -3.219023 2.462360 1.313508 22 6 0 2.396152 -1.262083 2.404977 23 6 0 -5.668747 -0.737121 -1.129573 24 6 0 3.927914 -0.574265 0.501580 25 6 0 -2.804663 3.578763 -0.399812 26 6 0 5.127463 -0.658468 1.223846 27 6 0 3.958996 -0.084219 -0.812682 28 6 0 6.326124 -0.255034 0.657315 29 6 0 5.153035 0.320445 -1.389479 30 6 0 6.344638 0.238981 -0.655416 31 6 0 7.579133 0.655060 -1.243785 32 1 0 -1.545389 -2.022942 1.051465 33 1 0 -0.293082 1.048664 1.149420 34 1 0 -1.717004 0.385341 1.985426 35 1 0 -0.124444 -2.145527 -1.657899 36 1 0 -1.792132 -2.677760 -1.355669 37 1 0 -0.435045 -3.528547 -0.589946 38 1 0 -0.964982 1.199581 -1.302443 39 1 0 -2.690274 0.027450 -2.526234 40 1 0 -5.988879 -1.202328 0.958620 41 1 0 -5.104226 -0.247333 -3.140386 42 1 0 -3.641299 2.041679 2.215114 43 1 0 3.077962 -1.239171 3.243596 44 1 0 -2.873711 4.320699 -1.183017 45 1 0 5.130201 -1.055351 2.234383 46 1 0 3.028958 -0.025314 -1.368339 47 1 0 7.252143 -0.324154 1.219143 48 1 0 5.172380 0.702001 -2.405428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441385 0.000000 3 F 8.750425 4.686079 0.000000 4 O 4.562116 4.266654 6.299175 0.000000 5 N 4.999355 3.437438 6.055737 2.947524 0.000000 6 N 2.562546 5.322260 8.681531 3.059121 4.790479 7 N 5.882032 4.569616 6.350263 2.794463 1.350404 8 N 7.090427 4.594229 5.844466 4.737135 2.188929 9 N 9.349258 12.780991 15.663645 9.397773 11.010802 10 C 3.820764 2.891256 5.668520 1.406887 2.451433 11 C 2.842126 3.124498 6.366611 2.394101 3.813342 12 C 3.596417 2.905961 6.364923 2.406287 1.443650 13 C 4.991390 2.373188 4.136940 2.422563 2.827254 14 C 3.951950 4.155749 6.402203 2.813466 4.995174 15 C 1.751115 4.153074 7.824830 2.990901 4.283544 16 C 5.221873 1.355468 3.593666 3.736191 3.317018 17 C 6.225216 3.619422 3.615020 2.749797 3.607244 18 C 2.538535 6.235862 9.933988 4.302673 5.604564 19 C 6.536880 2.339562 2.346896 4.867225 4.346797 20 C 7.380780 4.115868 2.357822 4.138147 4.575044 21 C 5.876339 3.467403 5.731055 4.168064 1.342220 22 C 1.714198 5.991787 10.126474 5.050996 5.789130 23 C 7.489901 3.597265 1.340746 4.996127 4.862017 24 C 3.978280 7.599137 11.068185 5.074388 6.553837 25 C 7.022470 5.085648 6.192158 3.991801 2.086178 26 C 4.709574 8.704313 12.383738 6.452059 7.711308 27 C 4.964158 7.993547 10.970423 4.759928 6.590157 28 C 6.083314 9.968049 13.469578 7.360821 8.720170 29 C 6.283753 9.351516 12.177119 5.926870 7.742706 30 C 6.763113 10.262436 13.379249 7.138940 8.737320 31 C 8.188602 11.647079 14.625971 8.360384 9.971681 32 H 2.799982 2.385256 6.071387 3.308565 4.055918 33 H 3.263934 3.879613 7.413927 2.555815 2.075256 34 H 3.272112 2.286123 6.395149 3.353901 2.058716 35 H 4.393039 4.994063 6.957206 2.513649 5.169967 36 H 4.824354 3.980806 5.473016 3.098879 5.121734 37 H 3.893083 4.681606 7.093556 3.842438 5.910740 38 H 5.155373 4.562338 6.353442 0.976419 2.469515 39 H 6.418906 4.493949 4.503147 2.326452 3.856612 40 H 6.953196 2.578465 2.609747 5.840130 5.030251 41 H 8.334367 5.200179 2.598958 4.761319 5.393415 42 H 5.762796 3.033584 5.744513 4.829928 2.129525 43 H 2.451964 6.799386 11.086586 6.084962 6.591723 44 H 7.968672 6.087985 6.628285 4.585947 3.127216 45 H 4.444334 8.697411 12.641462 6.965309 7.984142 46 H 4.883422 7.353519 10.030246 3.812318 5.901035 47 H 6.790848 10.839232 14.473838 8.407927 9.645629 48 H 7.106752 9.816618 12.277849 6.076005 8.029766 6 7 8 9 10 6 N 0.000000 7 N 5.098806 0.000000 8 N 6.958016 2.256680 0.000000 9 N 7.599935 10.632517 12.738401 0.000000 10 C 3.179084 2.946595 4.379404 10.275325 0.000000 11 C 2.480907 4.441333 5.820781 10.016561 1.556915 12 C 3.535251 2.417261 3.596171 10.312106 1.549537 13 C 4.624032 3.312863 4.118520 11.709088 1.531709 14 C 3.006089 5.362047 6.862312 10.067270 2.545207 15 C 1.295817 4.891349 6.452847 8.858186 2.527106 16 C 5.492515 4.138805 4.268056 12.830626 2.571238 17 C 5.436185 3.613711 4.435807 12.070204 2.543236 18 C 1.375038 5.962788 7.761758 6.860017 4.371217 19 C 6.824725 5.032801 4.718872 14.122610 3.861252 20 C 6.778646 4.598954 4.871603 13.422988 3.838349 21 C 6.032894 2.199225 1.322001 12.274886 3.503672 22 C 2.313606 6.414529 7.920610 7.772148 4.748411 23 C 7.356564 5.202389 4.984988 14.369474 4.327784 24 C 2.446593 6.671852 8.630873 5.392560 5.465794 25 C 6.411481 1.323878 1.352943 11.752566 4.037576 26 C 3.732067 7.880301 9.758918 4.832517 6.767400 27 C 2.822540 6.429843 8.559788 4.835041 5.496679 28 C 4.866535 8.728125 10.689218 3.509553 7.856180 29 C 4.206556 7.439353 9.602824 3.511998 6.787557 30 C 5.060001 8.534413 10.621110 2.592462 7.868651 31 C 6.455223 9.661644 11.765101 1.163030 9.183062 32 H 3.327493 4.929184 5.927630 10.926707 2.142128 33 H 2.953230 2.712011 4.212066 9.329737 2.162164 34 H 3.973265 3.297856 3.919409 10.964421 2.202733 35 H 2.757121 5.282339 7.044280 9.257152 2.813231 36 H 4.037807 5.454466 6.746536 11.012559 2.760273 37 H 3.260546 6.373418 7.827562 10.152587 3.496672 38 H 3.736774 1.954057 4.043132 9.560131 1.929055 39 H 5.191627 3.529404 4.783359 11.343969 2.702318 40 H 7.569147 5.850895 5.235739 14.978991 4.725591 41 H 7.516813 5.197553 5.488245 13.817200 4.710243 42 H 6.364376 3.226831 2.151810 12.885916 3.901216 43 H 3.356830 7.249246 8.658582 7.743083 5.762090 44 H 7.129406 2.102460 2.147883 11.942727 4.872756 45 H 4.091082 8.318657 10.048396 5.637189 7.075687 46 H 2.442864 5.649856 7.835836 5.658623 4.694806 47 H 5.834708 9.696465 11.599025 3.487050 8.845961 48 H 4.841074 7.553164 9.767555 3.491478 7.106976 11 12 13 14 15 11 C 0.000000 12 C 2.547196 0.000000 13 C 2.518507 2.522393 0.000000 14 C 1.529638 3.902516 3.070454 0.000000 15 C 1.502135 2.878636 3.849637 2.487882 0.000000 16 C 3.169466 3.068269 1.394738 3.857473 4.481401 17 C 3.548395 3.643838 1.395741 3.599849 4.883389 18 C 3.663321 4.366352 5.851231 4.278308 2.216635 19 C 4.447975 4.372114 2.449348 4.878781 5.821942 20 C 4.728418 4.801028 2.439603 4.668761 6.142901 21 C 4.798604 2.525073 3.395431 5.989613 5.385980 22 C 3.912671 4.481175 6.144353 4.781229 2.437325 23 C 5.070027 5.070161 2.796206 5.196187 6.514789 24 C 4.919863 5.476388 6.968339 5.317166 3.575898 25 C 5.568700 3.462875 4.002596 6.466211 6.131987 26 C 6.151099 6.638164 8.276406 6.579728 4.721737 27 C 5.189006 5.689921 6.947291 5.363813 4.108311 28 C 7.338932 7.754961 9.366415 7.651475 5.968439 29 C 6.550017 6.957559 8.210418 6.629797 5.493953 30 C 7.514201 7.897676 9.341293 7.677172 6.294993 31 C 8.887457 9.217012 10.633788 8.980940 7.705804 32 H 1.095421 2.817428 2.626991 2.158387 2.115012 33 H 2.845645 1.092680 3.454583 4.175037 2.608909 34 H 2.741380 1.088988 2.867585 4.219740 3.047673 35 H 2.160232 4.170871 3.536671 1.090857 2.731259 36 H 2.169575 4.237707 2.698798 1.093269 3.441112 37 H 2.165965 4.704253 4.014116 1.093158 2.734948 38 H 3.223109 2.411920 2.711246 3.773177 3.727775 39 H 3.724230 3.887904 2.128545 3.580889 4.896308 40 H 5.168475 5.049526 3.426655 5.672302 6.473249 41 H 5.608927 5.716123 3.426371 5.365051 6.998338 42 H 4.959391 2.864038 3.699598 6.234506 5.545826 43 H 4.950181 5.342932 7.142475 5.831368 3.498627 44 H 6.419749 4.445527 4.795706 7.180325 6.979006 45 H 6.339107 6.840546 8.562898 6.878069 4.850125 46 H 4.528728 5.063491 6.080924 4.612478 3.695327 47 H 8.282957 8.674241 10.361691 8.623668 6.868978 48 H 7.013958 7.377196 8.446787 6.966705 6.127609 16 17 18 19 20 16 C 0.000000 17 C 2.373612 0.000000 18 C 6.605976 6.746486 0.000000 19 C 1.385528 2.785449 7.969650 0.000000 20 C 2.760638 1.391606 8.090378 2.427450 0.000000 21 C 3.413210 4.104692 6.802506 4.126963 4.724571 22 C 6.631513 7.236451 1.373154 7.992473 8.513526 23 C 2.370900 2.388445 8.605190 1.388950 1.387999 24 C 7.862407 7.702291 1.467790 9.215948 9.078597 25 C 4.579440 4.101826 7.257419 5.178445 4.749147 26 C 9.090329 9.070320 2.508850 10.458208 10.442961 27 C 8.026272 7.446044 2.476203 9.327510 8.823564 28 C 10.272561 10.047667 3.777763 11.631117 11.431404 29 C 9.340192 8.603038 3.756205 10.621668 9.967019 30 C 10.388829 9.843171 4.267602 11.709770 11.220255 31 C 11.727113 11.051263 5.697003 13.031536 12.416027 32 H 2.754211 3.832690 4.316568 3.980758 4.803531 33 H 4.122522 4.470651 3.569993 5.448072 5.721837 34 H 2.914991 4.173474 4.657372 4.199475 5.170990 35 H 4.579880 3.813027 4.066319 5.604478 4.979491 36 H 3.405875 2.965206 5.339004 4.190296 3.825210 37 H 4.581176 4.600321 4.332428 5.546938 5.559420 38 H 3.984653 2.885787 4.844364 5.035423 4.197081 39 H 3.352765 1.084465 6.518939 3.869823 2.151586 40 H 2.154548 3.869186 8.635958 1.083779 3.413400 41 H 3.845089 2.167372 8.854765 3.402768 1.084560 42 H 3.315329 4.597505 7.064740 3.954124 5.097072 43 H 7.548124 8.272213 2.218116 8.900177 9.537361 44 H 5.461044 4.628230 7.980025 5.938077 5.162064 45 H 9.234087 9.480819 2.741123 10.605880 10.828740 46 H 7.241708 6.468441 2.659856 8.497918 7.835386 47 H 11.217188 11.087037 4.657304 12.584964 12.469697 48 H 9.664802 8.670066 4.626317 10.888705 9.997943 21 22 23 24 25 21 C 0.000000 22 C 6.825905 0.000000 23 C 4.712375 8.821068 0.000000 24 C 7.807626 2.538170 9.735661 0.000000 25 C 2.086508 7.638659 5.230907 7.961642 0.000000 26 C 8.911310 3.036360 11.050020 1.402739 9.138327 27 C 7.907573 3.766055 9.655057 1.402995 7.702920 28 C 9.946088 4.417369 12.136816 2.424371 9.959257 29 C 9.054574 4.950020 10.876441 2.424363 8.655694 30 C 10.014175 5.216296 12.062298 2.800101 9.743161 31 C 11.243054 6.622099 13.321319 4.229532 10.820515 32 H 4.794544 4.236349 4.838631 5.688417 5.922084 33 H 3.253705 3.761377 6.105786 4.568413 3.887102 34 H 2.649820 4.450627 5.155523 5.915043 4.131623 35 H 6.295896 4.862185 5.744740 4.853228 6.444676 36 H 5.965011 5.804164 4.341123 6.371263 6.409599 37 H 6.874929 4.703414 5.956081 5.380950 7.494338 38 H 3.676754 5.576915 5.089805 5.508308 3.140013 39 H 4.577333 7.200796 3.377356 7.302748 4.140843 40 H 4.607384 8.509070 2.163204 9.947167 5.902830 41 H 5.543789 9.382774 2.145215 9.744247 5.238105 42 H 1.080825 6.884890 4.797834 8.189770 3.146494 43 H 7.555038 1.081051 9.791914 2.946721 8.431618 44 H 3.131342 8.474233 5.778982 8.547552 1.081040 45 H 9.106693 2.747156 11.315245 2.163226 9.559083 46 H 7.240034 4.020939 8.730049 2.146174 6.925212 47 H 10.836000 5.085918 13.139118 3.409978 10.908397 48 H 9.345854 5.891100 11.010401 3.410021 8.713867 26 27 28 29 30 26 C 0.000000 27 C 2.417132 0.000000 28 C 1.385823 2.791660 0.000000 29 C 2.790770 1.386427 2.428308 0.000000 30 C 2.412169 2.412568 1.402732 1.401928 0.000000 31 C 3.718231 3.719917 2.452036 2.453395 1.429432 32 H 6.813110 6.126332 8.077225 7.504569 8.383452 33 H 5.683498 4.818032 6.764294 6.052809 6.926207 34 H 6.965362 6.345618 8.177155 7.654517 8.484429 35 H 6.172384 4.651651 7.109430 5.831368 6.967056 36 H 7.655863 6.332199 8.707914 7.564768 8.672067 37 H 6.516801 5.587539 7.614785 6.832323 7.756459 38 H 6.852180 5.112099 7.688743 6.181471 7.400807 39 H 8.697735 6.867424 9.566097 7.930671 9.228994 40 H 11.132798 10.166016 12.355058 11.488023 12.521906 41 H 11.131173 9.358782 12.044729 10.421106 11.725531 42 H 9.228466 8.452897 10.346552 9.658988 10.545549 43 H 2.935483 4.308541 4.267075 5.310717 5.297018 44 H 9.726453 8.137957 10.438445 8.970692 10.095383 45 H 1.085683 3.405793 2.134920 3.876302 3.391326 46 H 3.394706 1.084985 3.876512 2.152138 3.401742 47 H 2.150826 3.876945 1.085330 3.409791 2.157466 48 H 3.876148 2.151112 3.409902 1.085408 2.156645 31 32 33 34 35 31 C 0.000000 32 H 9.782473 0.000000 33 H 8.237361 3.318529 0.000000 34 H 9.844730 2.588737 1.779455 0.000000 35 H 8.207306 3.061824 4.255859 4.713317 0.000000 36 H 9.946899 2.506783 4.733799 4.533337 1.776457 37 H 9.064056 2.488763 4.898613 4.857415 1.774751 38 H 8.561649 4.032668 2.546735 3.469670 3.467362 39 H 10.368186 4.279579 4.505534 4.629300 3.472652 40 H 13.870524 4.519583 6.127437 4.671610 6.490562 41 H 12.856088 5.778385 6.574888 6.176366 5.531649 42 H 11.823061 4.718905 3.651348 2.549338 6.700835 43 H 6.632136 5.176399 4.580797 5.216678 5.924655 44 H 11.077119 6.855592 4.775576 5.183054 7.042447 45 H 4.584804 6.848287 5.917434 7.001556 6.629452 46 H 4.602447 5.547127 4.304473 5.825850 3.810917 47 H 2.670542 8.961617 7.669414 9.029738 8.124580 48 H 2.672841 8.031429 6.529042 8.175786 6.059996 36 37 38 39 40 36 H 0.000000 37 H 1.775346 0.000000 38 H 3.964944 4.810788 0.000000 39 H 3.081402 4.634693 2.418302 0.000000 40 H 5.014531 6.217268 6.010085 4.953520 0.000000 41 H 4.479080 6.250789 4.754465 2.505964 4.300753 42 H 6.200243 7.012549 4.499446 5.238506 4.196844 43 H 6.851320 5.681417 6.554340 8.256379 9.350405 44 H 7.083646 8.240721 3.660450 4.502207 6.692885 45 H 7.964884 6.713084 7.398994 9.219314 11.192994 46 H 5.502593 4.987770 4.178069 5.835505 9.387304 47 H 9.693711 8.522546 8.729336 10.630293 13.272669 48 H 7.812119 7.255117 6.255507 7.892460 11.811731 41 42 43 44 45 41 H 0.000000 42 H 6.005091 0.000000 43 H 10.425314 7.547862 0.000000 44 H 5.447330 4.162982 9.269815 0.000000 45 H 11.588121 9.302214 2.294338 10.229524 0.000000 46 H 8.326952 7.848944 4.769254 7.332372 4.296022 47 H 13.103101 11.191792 4.728578 11.396402 2.463331 48 H 10.346498 10.041169 6.329787 8.906674 4.961644 46 47 48 46 H 0.000000 47 H 4.961820 0.000000 48 H 2.489739 4.303013 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864116 0.0632174 0.0604111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.9379613743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8835953827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000008 0.000014 -0.000122 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2800 2530. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3342 2937. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219316 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003257 0.000000173 0.000005804 2 9 0.000006865 0.000000499 -0.000008818 3 9 -0.000003247 -0.000000871 -0.000000580 4 8 0.000020461 -0.000025940 -0.000006222 5 7 -0.000007825 -0.000003929 -0.000016273 6 7 0.000008813 0.000005440 -0.000014083 7 7 -0.000000852 0.000006601 0.000023993 8 7 -0.000027172 0.000015093 -0.000006609 9 7 0.000018728 -0.000007767 0.000005959 10 6 0.000011044 -0.000004119 -0.000007000 11 6 -0.000013542 -0.000000890 0.000001971 12 6 0.000010062 -0.000011072 0.000008015 13 6 -0.000001947 -0.000006924 0.000008896 14 6 0.000000959 0.000009409 0.000002559 15 6 -0.000000645 0.000005318 0.000000951 16 6 0.000002713 -0.000000574 0.000003202 17 6 0.000000358 -0.000004981 -0.000001697 18 6 -0.000002717 -0.000005633 -0.000005489 19 6 0.000002287 -0.000000990 0.000002282 20 6 0.000001667 0.000004166 -0.000001075 21 6 0.000024233 0.000022493 -0.000005382 22 6 -0.000005962 -0.000001399 -0.000000161 23 6 0.000000580 0.000002526 0.000002174 24 6 -0.000007968 0.000004156 -0.000000370 25 6 -0.000003592 -0.000007100 0.000019483 26 6 -0.000001039 -0.000004066 0.000008750 27 6 0.000000663 -0.000004819 0.000001432 28 6 0.000008818 -0.000000675 0.000000465 29 6 0.000000256 0.000003973 -0.000012593 30 6 0.000012381 -0.000010230 0.000015378 31 6 -0.000034701 0.000015045 -0.000017745 32 1 -0.000006485 0.000001731 -0.000002658 33 1 0.000000277 -0.000005032 0.000007261 34 1 -0.000002823 0.000001646 0.000001796 35 1 0.000000716 -0.000000032 -0.000004154 36 1 0.000000404 0.000002220 0.000001753 37 1 0.000000133 0.000001755 0.000001421 38 1 -0.000012610 0.000006890 -0.000006923 39 1 -0.000002628 0.000000329 -0.000000654 40 1 -0.000001069 0.000000589 0.000000296 41 1 0.000000516 0.000001198 -0.000000396 42 1 0.000003030 0.000000013 -0.000004643 43 1 -0.000003835 -0.000002537 0.000001203 44 1 0.000000350 -0.000002243 0.000003456 45 1 0.000001798 0.000002345 -0.000005399 46 1 0.000002099 0.000000978 0.000000079 47 1 -0.000001827 -0.000001514 -0.000000722 48 1 -0.000000979 -0.000001249 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034701 RMS 0.000008323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053724 RMS 0.000007948 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= -3.52D-08 DEPred=-6.26D-08 R= 5.62D-01 Trust test= 5.62D-01 RLast= 3.39D-03 DXMaxT set to 1.71D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00364 0.00410 0.00529 0.00716 0.00863 Eigenvalues --- 0.00999 0.01181 0.01308 0.01498 0.01688 Eigenvalues --- 0.01694 0.01714 0.01782 0.01828 0.01988 Eigenvalues --- 0.02058 0.02061 0.02123 0.02128 0.02134 Eigenvalues --- 0.02166 0.02168 0.02180 0.02185 0.02195 Eigenvalues --- 0.02198 0.02203 0.02223 0.02231 0.02244 Eigenvalues --- 0.02256 0.02264 0.02398 0.02412 0.02506 Eigenvalues --- 0.02546 0.02645 0.02736 0.04004 0.04851 Eigenvalues --- 0.05164 0.05488 0.05645 0.05704 0.05879 Eigenvalues --- 0.06095 0.06581 0.07946 0.09202 0.12691 Eigenvalues --- 0.14576 0.15899 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16009 0.16039 0.16265 0.16811 Eigenvalues --- 0.17348 0.18960 0.20380 0.21911 0.22286 Eigenvalues --- 0.22498 0.23086 0.23287 0.23616 0.23945 Eigenvalues --- 0.24153 0.24515 0.24706 0.24911 0.24954 Eigenvalues --- 0.24999 0.25000 0.25058 0.25253 0.27276 Eigenvalues --- 0.27586 0.28142 0.29046 0.29370 0.29456 Eigenvalues --- 0.32021 0.32872 0.33605 0.34110 0.34379 Eigenvalues --- 0.34449 0.34491 0.34503 0.34800 0.35309 Eigenvalues --- 0.35332 0.35347 0.35373 0.35431 0.35451 Eigenvalues --- 0.35547 0.35844 0.35887 0.35898 0.36063 Eigenvalues --- 0.36809 0.40567 0.41171 0.41523 0.42183 Eigenvalues --- 0.42843 0.43374 0.44568 0.45095 0.45374 Eigenvalues --- 0.46403 0.46662 0.47156 0.47357 0.47580 Eigenvalues --- 0.47660 0.47960 0.48700 0.49295 0.52262 Eigenvalues --- 0.52875 0.53000 0.55109 0.56289 0.60696 Eigenvalues --- 0.62034 0.65424 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.00584092D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95257 0.44258 -0.22197 -0.08442 -0.04988 RFO-DIIS coefs: 0.00082 -0.01073 -0.02897 Iteration 1 RMS(Cart)= 0.00045014 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00006 0.00003 -0.00002 3.30910 R2 3.23937 -0.00001 0.00001 -0.00001 -0.00000 3.23936 R3 2.56146 -0.00001 -0.00003 0.00001 -0.00001 2.56145 R4 2.53364 0.00000 0.00004 -0.00003 0.00001 2.53365 R5 2.65863 0.00001 0.00006 -0.00005 0.00001 2.65864 R6 1.84516 0.00001 0.00001 -0.00000 0.00001 1.84518 R7 2.55189 -0.00002 0.00005 -0.00007 -0.00001 2.55188 R8 2.72810 0.00003 0.00002 0.00001 0.00003 2.72813 R9 2.53643 0.00001 -0.00006 0.00005 -0.00000 2.53642 R10 2.44874 0.00001 0.00002 -0.00001 0.00001 2.44875 R11 2.59845 -0.00000 -0.00000 -0.00000 -0.00001 2.59844 R12 2.50177 0.00001 -0.00001 0.00002 0.00001 2.50177 R13 2.49822 0.00001 0.00006 -0.00005 0.00001 2.49823 R14 2.55669 -0.00001 -0.00000 -0.00001 -0.00001 2.55668 R15 2.19781 0.00001 -0.00000 0.00001 0.00000 2.19781 R16 2.94214 -0.00003 -0.00004 -0.00001 -0.00004 2.94210 R17 2.92820 0.00003 -0.00004 0.00007 0.00003 2.92823 R18 2.89451 -0.00001 -0.00007 0.00007 0.00000 2.89451 R19 2.89060 -0.00001 0.00002 -0.00002 -0.00000 2.89060 R20 2.83862 -0.00000 0.00004 -0.00003 0.00001 2.83863 R21 2.07005 0.00000 0.00002 -0.00002 0.00000 2.07005 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00001 -0.00001 -0.00000 2.05789 R24 2.63567 -0.00001 -0.00002 0.00003 0.00001 2.63568 R25 2.63757 0.00000 -0.00003 0.00002 -0.00001 2.63756 R26 2.06142 0.00000 -0.00001 0.00001 0.00000 2.06142 R27 2.06598 -0.00000 0.00000 -0.00001 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00001 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00001 -0.00001 2.61826 R30 2.62975 -0.00000 0.00002 -0.00002 0.00001 2.62976 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59488 0.00001 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Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002215 0.000006 NO RMS Displacement 0.000450 0.000004 NO Predicted change in Energy=-4.765275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745908 -1.672009 2.621897 2 9 0 -3.554256 -0.958318 1.772182 3 9 0 -6.963807 -0.889188 -1.441778 4 8 0 -0.771245 0.245564 -1.229413 5 7 0 -2.101718 1.983050 0.745430 6 7 0 1.547085 -1.083105 0.260133 7 7 0 -1.826561 2.687696 -0.373202 8 7 0 -3.686482 3.488064 0.623166 9 7 0 8.584548 0.993078 -1.720986 10 6 0 -1.491730 -0.228826 -0.118015 11 6 0 -0.879097 -1.600357 0.291249 12 6 0 -1.348881 0.787650 1.042799 13 6 0 -2.971474 -0.419857 -0.464423 14 6 0 -0.803726 -2.549009 -0.906321 15 6 0 0.480115 -1.431070 0.907936 16 6 0 -3.931979 -0.771006 0.483962 17 6 0 -3.423503 -0.236915 -1.772201 18 6 0 2.643316 -0.980421 1.083816 19 6 0 -5.275623 -0.934275 0.187924 20 6 0 -4.761661 -0.391402 -2.121552 21 6 0 -3.219030 2.462460 1.314049 22 6 0 2.396049 -1.261600 2.404936 23 6 0 -5.668771 -0.737408 -1.129602 24 6 0 3.927968 -0.574213 0.501508 25 6 0 -2.805060 3.579055 -0.399210 26 6 0 5.127420 -0.658044 1.223989 27 6 0 3.959218 -0.084728 -0.812964 28 6 0 6.326141 -0.254809 0.657454 29 6 0 5.153320 0.319737 -1.389768 30 6 0 6.344818 0.238641 -0.655494 31 6 0 7.579365 0.654531 -1.243876 32 1 0 -1.545347 -2.022908 1.051192 33 1 0 -0.293226 1.048737 1.149454 34 1 0 -1.717146 0.385266 1.985329 35 1 0 -0.124240 -2.145179 -1.658112 36 1 0 -1.791902 -2.677562 -1.356003 37 1 0 -0.434791 -3.528285 -0.590255 38 1 0 -0.965418 1.199674 -1.302739 39 1 0 -2.690437 0.027475 -2.526373 40 1 0 -5.988782 -1.202712 0.958590 41 1 0 -5.104376 -0.247533 -3.140434 42 1 0 -3.641104 2.041698 2.215709 43 1 0 3.077796 -1.238577 3.243602 44 1 0 -2.874260 4.321094 -1.182303 45 1 0 5.130036 -1.054465 2.234705 46 1 0 3.029263 -0.026090 -1.368782 47 1 0 7.252079 -0.323639 1.219452 48 1 0 5.172785 0.700856 -2.405879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441033 0.000000 3 F 8.750198 4.686082 0.000000 4 O 4.561954 4.266621 6.299253 0.000000 5 N 4.998955 3.437402 6.055869 2.947715 0.000000 6 N 2.562543 5.322175 8.681555 3.059209 4.790677 7 N 5.881771 4.569575 6.350374 2.794780 1.350398 8 N 7.089947 4.594348 5.845099 4.737559 2.188948 9 N 9.349203 12.781264 15.664362 9.398472 11.011790 10 C 3.820591 2.891196 5.668515 1.406894 2.451534 11 C 2.842129 3.124396 6.366541 2.394048 3.813383 12 C 3.596055 2.905870 6.364928 2.406339 1.443667 13 C 4.991210 2.373178 4.136933 2.422603 2.827399 14 C 3.952064 4.155730 6.402213 2.813375 4.995260 15 C 1.751102 4.152898 7.824754 2.990863 4.283513 16 C 5.221609 1.355460 3.593664 3.736216 3.317084 17 C 6.225077 3.619416 3.615023 2.749887 3.607469 18 C 2.538531 6.235722 9.933970 4.302707 5.604642 19 C 6.536613 2.339564 2.346897 4.867267 4.346870 20 C 7.380622 4.115871 2.357824 4.138244 4.575250 21 C 5.875800 3.467561 5.731621 4.168391 1.342218 22 C 1.714198 5.991534 10.126342 5.050919 5.788922 23 C 7.489681 3.597267 1.340750 4.996194 4.862150 24 C 3.978280 7.599067 11.068258 5.074517 6.554098 25 C 7.022118 5.085666 6.192521 3.992218 2.086175 26 C 4.709556 8.704146 12.383760 6.452126 7.711344 27 C 4.964181 7.993649 10.970644 4.760231 6.590845 28 C 6.083297 9.967937 13.469667 7.360946 8.720353 29 C 6.283772 9.351643 12.177396 5.927198 7.743465 30 C 6.763111 10.262455 13.379453 7.139172 8.737821 31 C 8.188598 11.647120 14.626213 8.360631 9.972245 32 H 2.800017 2.385140 6.071238 3.308528 4.055952 33 H 3.263487 3.879481 7.413952 2.555895 2.075288 34 H 3.271732 2.285962 6.395057 3.353924 2.058679 35 H 4.393122 4.994053 6.957298 2.513573 5.170078 36 H 4.824448 3.980859 5.473047 3.098779 5.121847 37 H 3.893293 4.681549 7.093516 3.842350 5.910796 38 H 5.155382 4.562253 6.353216 0.976425 2.469788 39 H 6.418831 4.493946 4.503145 2.326578 3.856885 40 H 6.952904 2.578484 2.609739 5.840167 5.030287 41 H 8.334231 5.200182 2.598969 4.761426 5.393645 42 H 5.762159 3.033867 5.745229 4.830223 2.129523 43 H 2.451955 6.799098 11.086418 6.084871 6.591442 44 H 7.968364 6.087985 6.628632 4.586376 3.127207 45 H 4.444306 8.697131 12.641396 6.965293 7.983903 46 H 4.883469 7.353735 10.030539 3.812752 5.901991 47 H 6.790819 10.839059 14.473888 8.408012 9.645674 48 H 7.106776 9.816837 12.278216 6.076417 8.030763 6 7 8 9 10 6 N 0.000000 7 N 5.099170 0.000000 8 N 6.958276 2.256689 0.000000 9 N 7.600082 10.633881 12.739630 0.000000 10 C 3.179180 2.946749 4.379675 10.275891 0.000000 11 C 2.480903 4.441461 5.820963 10.016764 1.556892 12 C 3.535380 2.417314 3.596207 10.312793 1.549554 13 C 4.624095 3.313009 4.118972 11.709696 1.531710 14 C 3.005961 5.362227 6.862643 10.067261 2.545197 15 C 1.295822 4.891451 6.452867 8.858305 2.527081 16 C 5.492509 4.138856 4.268410 12.831104 2.571216 17 C 5.436283 3.613969 4.436486 12.070989 2.543255 18 C 1.375034 5.963034 7.761823 6.860019 4.371258 19 C 6.824714 5.032849 4.719310 14.123136 3.861231 20 C 6.778728 4.599172 4.872345 13.423804 3.838365 21 C 6.033044 2.199209 1.322004 12.275788 3.503911 22 C 2.313608 6.414470 7.920303 7.772022 4.748339 23 C 7.356592 5.202504 4.985607 14.370156 4.327775 24 C 2.446597 6.672313 8.631149 5.392552 5.465915 25 C 6.411836 1.323881 1.352936 11.754043 4.037805 26 C 3.732089 7.880535 9.758897 4.832268 6.767447 27 C 2.822530 6.430782 8.560609 4.835271 5.496958 28 C 4.866550 8.728524 10.689382 3.509216 7.856280 29 C 4.206550 7.440387 9.603764 3.512324 6.787854 30 C 5.060003 8.535162 10.621709 2.592458 7.868856 31 C 6.455217 9.662467 11.765801 1.163031 9.183281 32 H 3.327483 4.929277 5.927772 10.926844 2.142113 33 H 2.953369 2.712154 4.212063 9.330455 2.162188 34 H 3.973363 3.297851 3.919328 10.964994 2.202719 35 H 2.756989 5.282572 7.044659 9.257191 2.813243 36 H 4.037700 5.454639 6.746961 11.012607 2.760259 37 H 3.260352 6.373582 7.827837 10.152327 3.496650 38 H 3.737154 1.954435 4.043517 9.561352 1.929038 39 H 5.191782 3.529759 4.784075 11.344880 2.702365 40 H 7.569111 5.850900 5.236075 14.979438 4.725570 41 H 7.516913 5.197809 5.489062 13.818125 4.710264 42 H 6.364431 3.226816 2.151796 12.886572 3.901455 43 H 3.356834 7.249110 8.658133 7.742850 5.761999 44 H 7.129816 2.102453 2.147873 11.944461 4.872973 45 H 4.091124 8.318605 10.048015 5.636806 7.075645 46 H 2.442845 5.651091 7.836986 5.658970 4.695199 47 H 5.834727 9.696720 11.598998 3.486459 8.846016 48 H 4.841057 7.554478 9.768840 3.492077 7.107347 11 12 13 14 15 11 C 0.000000 12 C 2.547175 0.000000 13 C 2.518464 2.522419 0.000000 14 C 1.529638 3.902506 3.070456 0.000000 15 C 1.502138 2.878564 3.849596 2.487883 0.000000 16 C 3.169393 3.068241 1.394743 3.857480 4.481296 17 C 3.548352 3.643901 1.395738 3.599828 4.883378 18 C 3.663315 4.366393 5.851251 4.278225 2.216631 19 C 4.447897 4.372087 2.449344 4.878791 5.821834 20 C 4.728370 4.801078 2.439602 4.668759 6.142876 21 C 4.798738 2.525079 3.395879 5.989871 5.385923 22 C 3.912673 4.480998 6.144270 4.781255 2.437320 23 C 5.069958 5.070165 2.796196 5.196192 6.514716 24 C 4.919864 5.476568 6.968440 5.317023 3.575903 25 C 5.568876 3.462917 4.002905 6.466504 6.132076 26 C 6.151114 6.638172 8.276445 6.579700 4.721748 27 C 5.188999 5.690414 6.947538 5.363490 4.108320 28 C 7.338941 7.755074 9.366509 7.651388 5.968446 29 C 6.550010 6.958084 8.210697 6.629466 5.493962 30 C 7.514199 7.898013 9.341490 7.676952 6.294998 31 C 8.887447 9.217385 10.634006 8.980692 7.705802 32 H 1.095423 2.817429 2.626918 2.158388 2.115016 33 H 2.845604 1.092680 3.454617 4.174997 2.608798 34 H 2.741337 1.088988 2.867550 4.219708 3.047589 35 H 2.160242 4.170869 3.536718 1.090857 2.731263 36 H 2.169567 4.237713 2.698803 1.093267 3.441108 37 H 2.165955 4.704223 4.014090 1.093156 2.734948 38 H 3.223107 2.412127 2.711073 3.773051 3.727930 39 H 3.724216 3.888010 2.128551 3.580855 4.896349 40 H 5.168399 5.049487 3.426656 5.672320 6.473124 41 H 5.608883 5.716187 3.426369 5.365040 6.998329 42 H 4.959515 2.864025 3.700102 6.234771 5.545703 43 H 4.950180 5.342715 7.142368 5.831407 3.498619 44 H 6.419939 4.445569 4.795979 7.180640 6.979134 45 H 6.339140 6.840350 8.562855 6.878171 4.850146 46 H 4.528719 5.064191 6.081263 4.612027 3.695344 47 H 8.282971 8.674254 10.361744 8.623641 6.868985 48 H 7.013940 7.377874 8.447142 6.966274 6.127612 16 17 18 19 20 16 C 0.000000 17 C 2.373621 0.000000 18 C 6.605920 6.746549 0.000000 19 C 1.385524 2.785454 7.969589 0.000000 20 C 2.760648 1.391610 8.090427 2.427457 0.000000 21 C 3.413596 4.105286 6.802465 4.127414 4.725208 22 C 6.631347 7.236411 1.373157 7.992299 8.513469 23 C 2.370899 2.388442 8.605176 1.388955 1.387996 24 C 7.862430 7.702445 1.467794 9.215969 9.078740 25 C 4.579626 4.102341 7.257616 5.178664 4.749661 26 C 9.090275 9.070435 2.508854 10.458157 10.443068 27 C 8.026455 7.446332 2.476215 9.327690 8.823841 28 C 10.272565 10.047841 3.777764 11.631125 11.431574 29 C 9.340409 8.603372 3.756215 10.621888 9.967350 30 C 10.388951 9.843439 4.267603 11.709900 11.220524 31 C 11.727260 11.051557 5.697000 13.031696 12.416329 32 H 2.754092 3.832596 4.316565 3.980618 4.803415 33 H 4.122483 4.470750 3.570024 5.448042 5.721922 34 H 2.914885 4.173463 4.657408 4.199359 5.170953 35 H 4.579925 3.813086 4.066226 5.604542 4.979577 36 H 3.405930 2.965148 5.338928 4.190355 3.825188 37 H 4.581141 4.600273 4.332305 5.546900 5.559380 38 H 3.984516 2.885544 4.844731 5.035244 4.196836 39 H 3.352777 1.084464 6.519067 3.869827 2.151582 40 H 2.154549 3.869191 8.635867 1.083780 3.413404 41 H 3.845099 2.167374 8.854838 3.402779 1.084561 42 H 3.315849 4.598136 7.064582 3.954742 5.097789 43 H 7.547926 8.272152 2.218128 8.899966 9.537278 44 H 5.461198 4.628725 7.980288 5.938263 5.162566 45 H 9.233936 9.480861 2.741132 10.605730 10.828772 46 H 7.241992 6.468800 2.659876 8.498192 7.835726 47 H 11.217141 11.087181 4.657302 12.584922 12.469838 48 H 9.665106 8.670474 4.626325 10.889017 9.998354 21 22 23 24 25 21 C 0.000000 22 C 6.825523 0.000000 23 C 4.712941 8.820944 0.000000 24 C 7.807764 2.538171 9.735736 0.000000 25 C 2.086484 7.638503 5.231268 7.962073 0.000000 26 C 8.911166 3.036330 11.050041 1.402744 9.138492 27 C 7.908198 3.766086 9.655279 1.403000 7.703892 28 C 9.946102 4.417346 12.136901 2.424370 9.959613 29 C 9.055282 4.950045 10.876713 2.424368 8.656799 30 C 10.014573 5.216295 12.062494 2.800098 9.743938 31 C 11.243528 6.622096 13.321549 4.229525 10.821395 32 H 4.794667 4.236368 4.838491 5.688414 5.922207 33 H 3.253618 3.761129 6.105808 4.568619 3.887182 34 H 2.649718 4.450461 5.155437 5.915203 4.131571 35 H 6.296173 4.862193 5.744820 4.853070 6.445036 36 H 5.965375 5.804183 4.341148 6.371133 6.409930 37 H 6.875128 4.703475 5.956041 5.380721 7.494595 38 H 3.677088 5.577112 5.089576 5.508830 3.140399 39 H 4.577925 7.200823 3.377349 7.302971 4.141458 40 H 4.607750 8.508864 2.163206 9.947154 5.902966 41 H 5.544458 9.382742 2.145219 9.744420 5.238697 42 H 1.080822 6.884388 4.798538 8.189769 3.146465 43 H 7.554526 1.081051 9.791758 2.946735 8.431350 44 H 3.131319 8.474132 5.779317 8.548073 1.081038 45 H 9.106222 2.747102 11.315181 2.163234 9.558911 46 H 7.240968 4.020993 8.730347 2.146181 6.926504 47 H 10.835840 5.085880 13.139164 3.409977 10.908581 48 H 9.346853 5.891132 11.010759 3.410025 8.715317 26 27 28 29 30 26 C 0.000000 27 C 2.417140 0.000000 28 C 1.385819 2.791663 0.000000 29 C 2.790780 1.386425 2.428318 0.000000 30 C 2.412169 2.412562 1.402738 1.401928 0.000000 31 C 3.718232 3.719900 2.452045 2.453379 1.429428 32 H 6.813114 6.126325 8.077223 7.504559 8.383441 33 H 5.683490 4.818621 6.764415 6.053425 6.926596 34 H 6.965358 6.346057 8.177249 7.654989 8.484734 35 H 6.172358 4.651275 7.109343 5.830991 6.966818 36 H 7.655836 6.331908 8.707833 7.564459 8.671861 37 H 6.516744 5.587038 7.614632 6.831799 7.756100 38 H 6.852601 5.112886 7.689259 6.182298 7.401491 39 H 8.697933 6.867770 9.566353 7.931066 9.229334 40 H 11.132701 10.166169 12.355020 11.488214 12.521999 41 H 11.131323 9.359079 12.044946 10.421466 11.725841 42 H 9.228170 8.453368 10.346404 9.659529 10.545779 43 H 2.935441 4.308596 4.267049 5.310768 5.297033 44 H 9.726713 8.139048 10.438916 8.971953 10.096304 45 H 1.085682 3.405803 2.134910 3.876310 3.391323 46 H 3.394715 1.084983 3.876512 2.152128 3.401731 47 H 2.150820 3.876949 1.085331 3.409803 2.157477 48 H 3.876160 2.151108 3.409917 1.085409 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782453 0.000000 33 H 8.237786 3.318504 0.000000 34 H 9.845069 2.588712 1.779446 0.000000 35 H 8.207040 3.061833 4.255829 4.713296 0.000000 36 H 9.946661 2.506780 4.733778 4.533321 1.776457 37 H 9.063657 2.488743 4.898546 4.857359 1.774751 38 H 8.562358 4.032660 2.547131 3.469833 3.467262 39 H 10.368550 4.279518 4.505696 4.629337 3.472704 40 H 13.870646 4.519448 6.127382 4.671482 6.490626 41 H 12.856437 5.778267 6.575000 6.176343 5.531736 42 H 11.823362 4.719038 3.651186 2.549207 6.701101 43 H 6.632152 5.176417 4.580508 5.216472 5.924674 44 H 11.078166 6.855718 4.775683 5.183006 7.042847 45 H 4.584802 6.848308 5.917179 7.001350 6.629562 46 H 4.602421 5.547126 4.305310 5.826462 3.810358 47 H 2.670565 8.961615 7.669416 9.029735 8.124560 48 H 2.672832 8.031409 6.529831 8.176395 6.059500 36 37 38 39 40 36 H 0.000000 37 H 1.775345 0.000000 38 H 3.964703 4.810695 0.000000 39 H 3.081292 4.634643 2.418061 0.000000 40 H 5.014611 6.217236 6.009930 4.953525 0.000000 41 H 4.479031 6.250742 4.754210 2.505954 4.300760 42 H 6.200652 7.012744 4.499753 5.239103 4.197396 43 H 6.851351 5.681504 6.554530 8.256392 9.350155 44 H 7.083986 8.241012 3.660799 4.502830 6.692989 45 H 7.964977 6.713232 7.399271 9.219450 11.192791 46 H 5.502190 4.987097 4.179035 5.835910 9.387557 47 H 9.693685 8.522486 8.729788 10.630528 13.272574 48 H 7.811710 7.254449 6.256458 7.892922 11.812019 41 42 43 44 45 41 H 0.000000 42 H 6.005832 0.000000 43 H 10.425260 7.547210 0.000000 44 H 5.447940 4.162953 9.269604 0.000000 45 H 11.588204 9.301585 2.294223 10.229435 0.000000 46 H 8.327297 7.849720 4.769336 7.333783 4.296036 47 H 13.103297 11.191460 4.728523 11.396698 2.463314 48 H 10.346934 10.041990 6.329851 8.908321 4.961654 46 47 48 46 H 0.000000 47 H 4.961821 0.000000 48 H 2.489721 4.303032 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864208 0.0632123 0.0604103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.9123852841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8580212396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000004 -0.000010 0.000029 Rot= 1.000000 0.000004 0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1396 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1330 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219319 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003951 -0.000001395 0.000009374 2 9 0.000003375 -0.000001608 -0.000003753 3 9 -0.000000241 0.000000299 -0.000000311 4 8 0.000000966 -0.000005261 -0.000002757 5 7 0.000000780 -0.000001125 -0.000011307 6 7 0.000004488 0.000001314 -0.000011393 7 7 -0.000002935 -0.000007497 0.000007758 8 7 -0.000015380 0.000014096 0.000003378 9 7 0.000000078 0.000009813 -0.000018407 10 6 0.000006464 0.000003733 -0.000007094 11 6 -0.000007197 -0.000005874 0.000007468 12 6 0.000004031 -0.000004478 0.000007761 13 6 0.000001331 -0.000002800 0.000012039 14 6 0.000001123 0.000009896 0.000003806 15 6 0.000002825 0.000003088 -0.000007744 16 6 0.000004303 0.000003855 -0.000003660 17 6 -0.000001156 -0.000002932 -0.000001103 18 6 0.000002443 0.000000194 -0.000002489 19 6 -0.000000276 -0.000000808 -0.000000187 20 6 0.000005483 0.000004220 -0.000001284 21 6 0.000006649 0.000009708 -0.000006410 22 6 -0.000007229 -0.000002813 -0.000001697 23 6 -0.000003941 -0.000000571 0.000004792 24 6 -0.000008850 0.000004076 -0.000002890 25 6 0.000002510 -0.000005658 0.000010299 26 6 -0.000004530 -0.000003736 0.000003142 27 6 -0.000002116 -0.000007061 0.000005332 28 6 0.000016439 0.000003198 -0.000002434 29 6 -0.000001381 0.000002304 -0.000004320 30 6 -0.000009633 0.000006491 -0.000014120 31 6 0.000007206 -0.000020189 0.000035095 32 1 -0.000004080 0.000002058 -0.000003617 33 1 -0.000000363 -0.000002681 0.000003021 34 1 0.000000891 -0.000000016 0.000002129 35 1 0.000000018 -0.000000312 -0.000002807 36 1 -0.000000874 0.000001724 0.000000687 37 1 0.000000366 0.000000718 0.000001182 38 1 -0.000002463 -0.000000063 -0.000001396 39 1 -0.000001904 0.000000052 -0.000001474 40 1 -0.000000433 0.000000696 -0.000000195 41 1 0.000000059 0.000001018 0.000000475 42 1 0.000002407 -0.000002502 -0.000003302 43 1 -0.000003621 -0.000002420 0.000000418 44 1 0.000000573 -0.000000735 0.000002596 45 1 0.000001968 0.000001750 -0.000005067 46 1 -0.000000094 0.000000037 0.000000778 47 1 -0.000001665 -0.000000547 -0.000002420 48 1 -0.000000367 -0.000001257 0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035095 RMS 0.000006150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038283 RMS 0.000004275 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.14D-08 DEPred=-4.77D-08 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.71D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00264 0.00365 0.00491 0.00703 0.00855 Eigenvalues --- 0.00999 0.01177 0.01307 0.01502 0.01632 Eigenvalues --- 0.01698 0.01717 0.01805 0.01838 0.01989 Eigenvalues --- 0.02058 0.02062 0.02123 0.02131 0.02163 Eigenvalues --- 0.02166 0.02169 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02386 0.02409 0.02501 0.02543 Eigenvalues --- 0.02571 0.02719 0.03988 0.04832 0.05157 Eigenvalues --- 0.05445 0.05644 0.05704 0.05876 0.05988 Eigenvalues --- 0.06120 0.07001 0.07918 0.09214 0.12695 Eigenvalues --- 0.14523 0.15923 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16005 0.16020 0.16106 0.16289 0.16871 Eigenvalues --- 0.17357 0.19029 0.20302 0.21900 0.22301 Eigenvalues --- 0.22597 0.23186 0.23432 0.23647 0.23992 Eigenvalues --- 0.24153 0.24555 0.24797 0.24913 0.24967 Eigenvalues --- 0.24999 0.25026 0.25238 0.25827 0.27387 Eigenvalues --- 0.27591 0.28481 0.29335 0.29369 0.29859 Eigenvalues --- 0.31860 0.32669 0.33537 0.34009 0.34372 Eigenvalues --- 0.34449 0.34491 0.34504 0.34790 0.35305 Eigenvalues --- 0.35343 0.35367 0.35413 0.35430 0.35451 Eigenvalues --- 0.35549 0.35832 0.35887 0.35896 0.36172 Eigenvalues --- 0.36593 0.40553 0.41071 0.41530 0.42199 Eigenvalues --- 0.42844 0.43141 0.44489 0.45379 0.45613 Eigenvalues --- 0.46418 0.46657 0.47347 0.47476 0.47583 Eigenvalues --- 0.47648 0.47982 0.48885 0.49584 0.52316 Eigenvalues --- 0.52863 0.53046 0.55111 0.56097 0.60388 Eigenvalues --- 0.61463 0.65378 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.68415440D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.13645 0.33507 -0.25237 -0.16755 -0.05160 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048927 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30910 0.00001 -0.00001 -0.00001 -0.00002 3.30908 R2 3.23936 -0.00001 0.00005 -0.00005 -0.00000 3.23936 R3 2.56145 -0.00000 0.00001 -0.00002 -0.00001 2.56144 R4 2.53365 0.00000 -0.00004 0.00004 0.00000 2.53365 R5 2.65864 0.00000 -0.00001 0.00002 0.00001 2.65865 R6 1.84518 0.00000 0.00001 0.00000 0.00001 1.84519 R7 2.55188 -0.00001 0.00004 -0.00006 -0.00002 2.55187 R8 2.72813 0.00001 -0.00005 0.00007 0.00002 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 -0.00000 2.53642 R10 2.44875 0.00001 -0.00002 0.00003 0.00001 2.44876 R11 2.59844 0.00000 -0.00000 -0.00000 -0.00001 2.59843 R12 2.50177 0.00000 -0.00001 0.00001 0.00001 2.50178 R13 2.49823 0.00000 -0.00001 0.00001 0.00001 2.49823 R14 2.55668 -0.00000 -0.00001 -0.00000 -0.00001 2.55667 R15 2.19781 0.00001 -0.00001 0.00001 0.00000 2.19781 R16 2.94210 -0.00001 0.00005 -0.00009 -0.00004 2.94206 R17 2.92823 0.00001 -0.00005 0.00007 0.00002 2.92825 R18 2.89451 -0.00001 0.00002 -0.00002 -0.00000 2.89451 R19 2.89060 -0.00001 0.00006 -0.00006 -0.00000 2.89059 R20 2.83863 -0.00000 0.00003 -0.00002 0.00001 2.83864 R21 2.07005 -0.00000 0.00001 -0.00001 0.00000 2.07005 R22 2.06487 -0.00000 0.00000 -0.00001 -0.00000 2.06486 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63568 -0.00001 0.00002 -0.00001 0.00001 2.63569 R25 2.63756 0.00000 0.00000 -0.00001 -0.00000 2.63756 R26 2.06142 0.00000 -0.00001 0.00001 0.00000 2.06142 R27 2.06597 -0.00000 -0.00001 0.00000 -0.00001 2.06597 R28 2.06577 0.00000 -0.00001 0.00000 -0.00000 2.06576 R29 2.61826 0.00000 -0.00002 0.00001 -0.00001 2.61825 R30 2.62976 -0.00000 0.00000 0.00000 0.00001 2.62977 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59489 0.00000 -0.00001 0.00002 0.00001 2.59490 R33 2.77373 -0.00000 0.00003 -0.00002 0.00001 2.77374 R34 2.62474 -0.00000 0.00003 -0.00002 0.00001 2.62476 R35 2.04805 -0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62293 0.00000 -0.00001 0.00000 -0.00000 2.62293 R37 2.04952 -0.00000 0.00001 -0.00000 0.00000 2.04953 R38 2.04246 -0.00000 0.00001 -0.00002 -0.00001 2.04245 R39 2.04289 -0.00000 0.00001 -0.00001 -0.00000 2.04289 R40 2.65080 0.00000 -0.00001 0.00002 0.00001 2.65081 R41 2.65129 -0.00001 0.00004 -0.00003 0.00001 2.65129 R42 2.04287 -0.00000 0.00001 -0.00001 -0.00000 2.04286 R43 2.61882 0.00001 -0.00003 0.00003 -0.00001 2.61881 R44 2.05164 -0.00001 0.00001 -0.00002 -0.00001 2.05163 R45 2.61996 0.00000 -0.00002 0.00002 -0.00000 2.61996 R46 2.05032 -0.00000 -0.00001 0.00000 -0.00001 2.05032 R47 2.65079 -0.00001 0.00003 -0.00002 0.00001 2.65080 R48 2.05098 -0.00000 0.00001 -0.00001 0.00000 2.05098 R49 2.64926 0.00000 -0.00000 0.00001 0.00000 2.64926 R50 2.05113 -0.00000 0.00002 -0.00001 0.00000 2.05113 R51 2.70123 -0.00000 -0.00000 -0.00001 -0.00001 2.70122 A1 1.56009 -0.00000 0.00003 -0.00003 0.00000 1.56009 A2 1.86186 -0.00000 0.00003 -0.00006 -0.00004 1.86182 A3 2.09029 0.00000 0.00002 0.00004 0.00006 2.09035 A4 1.91152 -0.00001 0.00002 -0.00003 -0.00001 1.91151 A5 2.26867 0.00000 -0.00001 0.00000 -0.00001 2.26866 A6 1.95738 -0.00001 0.00006 -0.00006 -0.00001 1.95738 A7 1.78954 0.00000 0.00006 -0.00006 -0.00000 1.78954 A8 1.78926 -0.00002 0.00015 -0.00017 -0.00002 1.78924 A9 1.87883 0.00000 0.00002 -0.00005 -0.00003 1.87880 A10 1.90010 0.00001 -0.00008 0.00010 0.00002 1.90013 A11 1.93706 -0.00000 0.00003 0.00001 0.00004 1.93710 A12 1.92269 -0.00000 0.00004 -0.00004 -0.00000 1.92269 A13 1.90681 -0.00000 0.00004 -0.00007 -0.00003 1.90678 A14 1.91802 0.00000 -0.00004 0.00005 0.00001 1.91803 A15 1.93899 -0.00000 0.00007 -0.00006 0.00001 1.93899 A16 1.94410 0.00000 0.00001 -0.00002 -0.00000 1.94410 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92487 -0.00000 0.00000 -0.00001 -0.00001 1.92487 A19 1.91121 0.00000 -0.00001 0.00001 -0.00000 1.91121 A20 1.88494 0.00000 -0.00008 0.00008 0.00000 1.88495 A21 1.91856 0.00001 -0.00008 0.00013 0.00005 1.91860 A22 1.90293 -0.00000 0.00003 -0.00000 0.00003 1.90296 A23 1.88377 -0.00000 -0.00001 -0.00004 -0.00005 1.88372 A24 1.89539 -0.00000 0.00001 -0.00001 0.00001 1.89540 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90765 -0.00000 0.00005 -0.00006 -0.00001 1.90764 A27 2.14470 -0.00000 -0.00003 -0.00001 -0.00004 2.14467 A28 2.10416 0.00000 0.00001 0.00002 0.00003 2.10419 A29 2.03430 0.00000 0.00001 -0.00001 0.00001 2.03431 A30 1.91842 0.00000 -0.00004 0.00006 0.00002 1.91844 A31 1.92881 -0.00000 0.00002 -0.00004 -0.00001 1.92880 A32 1.92393 -0.00000 0.00000 -0.00002 -0.00002 1.92391 A33 1.89977 -0.00000 0.00002 -0.00001 0.00001 1.89978 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89724 A35 1.89509 0.00000 -0.00001 0.00001 0.00000 1.89510 A36 1.98371 0.00001 -0.00005 0.00005 0.00001 1.98372 A37 2.12195 -0.00001 0.00008 -0.00007 0.00001 2.12196 A38 2.17739 0.00000 -0.00003 0.00002 -0.00002 2.17737 A39 2.08188 -0.00001 0.00000 -0.00002 -0.00001 2.08187 A40 2.04545 0.00000 0.00001 0.00000 0.00002 2.04546 A41 2.15583 0.00000 -0.00002 0.00001 -0.00001 2.15582 A42 2.13187 -0.00000 -0.00000 0.00000 -0.00000 2.13186 A43 2.05402 0.00000 -0.00004 0.00005 0.00001 2.05404 A44 2.09727 -0.00000 0.00004 -0.00005 -0.00001 2.09726 A45 2.00146 0.00000 -0.00001 0.00001 0.00000 2.00146 A46 2.07234 -0.00000 0.00002 -0.00002 0.00000 2.07235 A47 2.20926 0.00000 -0.00001 0.00000 -0.00000 2.20925 A48 2.04932 -0.00000 0.00001 -0.00001 -0.00000 2.04932 A49 2.11226 0.00000 0.00001 0.00000 0.00001 2.11227 A50 2.12160 -0.00000 -0.00002 0.00001 -0.00001 2.12159 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12348 -0.00000 0.00001 -0.00002 -0.00000 2.12347 A53 2.09202 0.00000 -0.00001 0.00002 0.00001 2.09202 A54 1.92841 0.00001 -0.00010 0.00012 0.00002 1.92844 A55 2.14057 -0.00001 0.00006 -0.00006 0.00000 2.14057 A56 2.21418 -0.00000 0.00003 -0.00006 -0.00002 2.21416 A57 1.92212 0.00001 -0.00003 0.00003 -0.00000 1.92212 A58 2.11061 -0.00001 0.00004 -0.00006 -0.00002 2.11059 A59 2.25038 0.00000 -0.00001 0.00003 0.00002 2.25040 A60 2.06942 0.00000 -0.00001 -0.00000 -0.00001 2.06941 A61 2.08642 0.00000 0.00001 -0.00001 0.00000 2.08642 A62 2.12734 -0.00000 -0.00001 0.00001 0.00001 2.12735 A63 2.12647 0.00001 -0.00003 0.00003 -0.00000 2.12647 A64 2.08029 -0.00000 0.00002 -0.00001 0.00000 2.08030 A65 2.07642 -0.00000 0.00001 -0.00002 -0.00000 2.07642 A66 2.00578 0.00001 -0.00012 0.00014 0.00002 2.00580 A67 2.12199 -0.00000 0.00005 -0.00006 -0.00001 2.12197 A68 2.15539 -0.00000 0.00008 -0.00008 -0.00000 2.15539 A69 2.10794 0.00000 -0.00001 0.00001 0.00000 2.10795 A70 2.09829 0.00000 -0.00000 0.00001 0.00001 2.09830 A71 2.07686 -0.00000 0.00001 -0.00002 -0.00001 2.07685 A72 2.10685 0.00000 -0.00002 0.00002 -0.00000 2.10685 A73 2.07113 -0.00000 -0.00001 0.00001 0.00000 2.07114 A74 2.10519 0.00000 0.00003 -0.00003 -0.00000 2.10519 A75 2.09038 -0.00000 0.00001 -0.00002 -0.00001 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 0.00000 2.10345 A77 2.08934 0.00000 -0.00001 0.00002 0.00001 2.08935 A78 2.09119 -0.00000 0.00002 -0.00002 -0.00000 2.09119 A79 2.10291 -0.00000 -0.00001 -0.00000 -0.00001 2.10290 A80 2.08908 0.00000 -0.00001 0.00002 0.00001 2.08909 A81 2.09355 0.00000 -0.00001 0.00002 0.00001 2.09355 A82 2.09338 -0.00001 0.00000 -0.00001 -0.00001 2.09337 A83 2.09625 0.00001 0.00001 -0.00000 0.00001 2.09626 A84 3.14016 0.00004 0.00009 0.00050 0.00060 3.14076 A85 3.14094 -0.00001 -0.00006 0.00004 -0.00002 3.14092 D1 0.00527 0.00000 0.00003 -0.00002 0.00002 0.00528 D2 -3.11971 0.00000 -0.00009 0.00008 -0.00000 -3.11971 D3 -0.00489 -0.00000 0.00001 -0.00003 -0.00002 -0.00491 D4 3.12454 0.00000 0.00006 -0.00003 0.00003 3.12458 D5 -2.84054 -0.00000 -0.00040 -0.00006 -0.00046 -2.84100 D6 -0.75653 -0.00000 -0.00038 -0.00009 -0.00047 -0.75700 D7 1.35673 0.00000 -0.00047 0.00005 -0.00042 1.35631 D8 3.00298 0.00000 0.00016 0.00003 0.00019 3.00317 D9 0.01535 0.00000 0.00003 -0.00008 -0.00005 0.01530 D10 -1.01778 0.00000 0.00026 -0.00010 0.00016 -1.01762 D11 1.05809 0.00000 0.00025 -0.00003 0.00022 1.05831 D12 3.12851 -0.00000 0.00032 -0.00013 0.00019 3.12870 D13 1.93402 0.00000 0.00043 0.00004 0.00047 1.93449 D14 -2.27329 0.00000 0.00042 0.00011 0.00053 -2.27277 D15 -0.20287 0.00000 0.00048 0.00002 0.00050 -0.20237 D16 -0.02285 -0.00000 -0.00004 0.00012 0.00008 -0.02277 D17 3.12442 -0.00000 -0.00002 0.00005 0.00003 3.12445 D18 -2.98981 -0.00000 -0.00019 -0.00002 -0.00021 -2.99002 D19 0.15746 -0.00000 -0.00017 -0.00008 -0.00025 0.15721 D20 -0.00404 -0.00000 -0.00006 0.00005 -0.00001 -0.00405 D21 3.12032 -0.00000 0.00006 -0.00005 0.00001 3.12034 D22 0.00013 0.00000 0.00007 -0.00007 -0.00001 0.00012 D23 -3.12583 0.00000 -0.00001 -0.00002 -0.00003 -3.12585 D24 -0.00340 -0.00000 -0.00001 0.00003 0.00002 -0.00339 D25 3.13052 -0.00000 0.00002 0.00002 0.00004 3.13056 D26 0.01916 0.00000 0.00003 -0.00009 -0.00006 0.01909 D27 -3.12841 0.00000 0.00001 -0.00003 -0.00002 -3.12842 D28 -0.00969 0.00000 -0.00001 0.00004 0.00003 -0.00966 D29 3.13973 -0.00000 -0.00004 0.00004 0.00000 3.13974 D30 -0.91277 0.00000 -0.00001 0.00004 0.00004 -0.91273 D31 1.24065 0.00000 0.00006 -0.00003 0.00003 1.24069 D32 -2.99206 0.00000 -0.00003 0.00006 0.00004 -2.99202 D33 -2.98233 -0.00000 0.00005 -0.00002 0.00003 -2.98229 D34 -0.82890 -0.00000 0.00012 -0.00009 0.00003 -0.82888 D35 1.22157 -0.00000 0.00003 -0.00000 0.00003 1.22160 D36 1.19229 0.00000 0.00006 -0.00002 0.00004 1.19234 D37 -2.93747 -0.00000 0.00012 -0.00009 0.00004 -2.93743 D38 -0.88700 0.00000 0.00004 0.00000 0.00004 -0.88696 D39 1.24460 0.00000 0.00004 0.00002 0.00007 1.24466 D40 -0.83589 -0.00000 0.00004 -0.00004 -0.00000 -0.83589 D41 -2.94443 0.00000 -0.00002 0.00004 0.00002 -2.94441 D42 -2.98212 0.00000 0.00004 -0.00001 0.00004 -2.98208 D43 1.22058 0.00000 0.00004 -0.00007 -0.00003 1.22055 D44 -0.88796 0.00000 -0.00003 0.00001 -0.00001 -0.88797 D45 -0.88028 -0.00000 0.00008 -0.00008 -0.00000 -0.88029 D46 -2.96077 -0.00001 0.00008 -0.00015 -0.00007 -2.96084 D47 1.21388 -0.00000 0.00002 -0.00007 -0.00005 1.21383 D48 -3.04305 -0.00000 0.00020 -0.00024 -0.00005 -3.04310 D49 0.09162 -0.00000 0.00015 -0.00015 0.00000 0.09163 D50 1.17103 -0.00000 0.00013 -0.00014 -0.00001 1.17103 D51 -1.97747 -0.00000 0.00009 -0.00005 0.00004 -1.97743 D52 -0.94038 0.00000 0.00009 -0.00008 0.00002 -0.94036 D53 2.19430 0.00000 0.00005 0.00001 0.00006 2.19436 D54 1.11667 0.00000 0.00012 -0.00009 0.00002 1.11669 D55 -0.98056 -0.00000 0.00010 -0.00009 0.00001 -0.98055 D56 -3.07552 0.00000 0.00009 -0.00007 0.00003 -3.07549 D57 -1.04773 0.00000 0.00005 -0.00002 0.00003 -1.04770 D58 3.13823 0.00000 0.00004 -0.00002 0.00002 3.13824 D59 1.04327 0.00000 0.00003 0.00000 0.00003 1.04330 D60 -3.11967 -0.00000 0.00015 -0.00012 0.00003 -3.11964 D61 1.06629 -0.00000 0.00014 -0.00012 0.00002 1.06630 D62 -1.02867 -0.00000 0.00013 -0.00010 0.00003 -1.02864 D63 1.88778 -0.00000 -0.00027 -0.00005 -0.00032 1.88746 D64 -1.23530 -0.00000 -0.00040 0.00006 -0.00034 -1.23563 D65 -2.23397 -0.00000 -0.00017 -0.00015 -0.00031 -2.23428 D66 0.92615 -0.00000 -0.00030 -0.00003 -0.00033 0.92581 D67 -0.14605 0.00000 -0.00023 -0.00009 -0.00032 -0.14637 D68 3.01406 0.00000 -0.00036 0.00002 -0.00034 3.01373 D69 -0.00310 -0.00000 0.00001 -0.00003 -0.00002 -0.00311 D70 3.13005 0.00000 -0.00000 0.00002 0.00001 3.13007 D71 -3.13803 -0.00000 0.00005 -0.00012 -0.00006 -3.13810 D72 -0.00488 -0.00000 0.00004 -0.00007 -0.00003 -0.00492 D73 -3.13256 -0.00000 -0.00004 0.00004 -0.00001 -3.13256 D74 0.01620 -0.00000 -0.00003 0.00002 -0.00001 0.01619 D75 0.00255 0.00000 -0.00008 0.00012 0.00004 0.00258 D76 -3.13188 0.00000 -0.00007 0.00010 0.00003 -3.13185 D77 3.13655 0.00000 0.00000 0.00003 0.00004 3.13658 D78 -0.00232 0.00000 -0.00001 0.00003 0.00003 -0.00229 D79 0.00324 -0.00000 0.00002 -0.00001 0.00001 0.00324 D80 -3.13563 -0.00000 0.00001 -0.00001 -0.00000 -3.13563 D81 0.00123 -0.00000 0.00007 -0.00009 -0.00002 0.00121 D82 -3.14134 -0.00000 0.00002 -0.00003 -0.00001 -3.14135 D83 3.13549 -0.00000 0.00006 -0.00007 -0.00001 3.13547 D84 -0.00708 0.00000 0.00001 -0.00001 0.00000 -0.00708 D85 0.00383 0.00000 -0.00004 0.00006 0.00002 0.00385 D86 -3.12435 -0.00000 -0.00010 0.00006 -0.00004 -3.12439 D87 3.12835 0.00000 0.00004 -0.00000 0.00004 3.12839 D88 0.00017 -0.00000 -0.00002 -0.00000 -0.00002 0.00015 D89 -2.95615 -0.00000 -0.00027 -0.00006 -0.00033 -2.95648 D90 0.18849 -0.00000 -0.00018 -0.00017 -0.00035 0.18814 D91 0.20313 -0.00000 -0.00036 0.00001 -0.00035 0.20278 D92 -2.93541 -0.00000 -0.00027 -0.00010 -0.00037 -2.93578 D93 -3.14139 -0.00000 0.00002 -0.00003 -0.00001 -3.14140 D94 0.00089 0.00000 -0.00003 0.00005 0.00001 0.00091 D95 -0.00254 -0.00000 0.00003 -0.00003 -0.00000 -0.00254 D96 3.13974 0.00000 -0.00003 0.00005 0.00002 3.13976 D97 3.13925 0.00000 -0.00007 0.00008 0.00002 3.13927 D98 -0.00304 0.00000 -0.00001 0.00000 -0.00001 -0.00304 D99 -0.00138 0.00000 -0.00002 0.00002 0.00000 -0.00138 D100 3.13952 -0.00000 0.00004 -0.00006 -0.00002 3.13950 D101 -3.12931 -0.00000 0.00004 -0.00008 -0.00004 -3.12935 D102 0.02691 -0.00000 0.00002 -0.00008 -0.00006 0.02686 D103 0.00923 0.00000 -0.00005 0.00003 -0.00001 0.00922 D104 -3.11772 0.00000 -0.00007 0.00004 -0.00003 -3.11776 D105 3.13085 0.00000 -0.00005 0.00008 0.00003 3.13088 D106 -0.00761 0.00000 -0.00003 0.00007 0.00004 -0.00757 D107 -0.00778 -0.00000 0.00004 -0.00003 0.00001 -0.00777 D108 3.13695 -0.00000 0.00005 -0.00004 0.00002 3.13697 D109 -0.00435 -0.00000 0.00003 -0.00002 0.00001 -0.00434 D110 -3.13912 0.00000 -0.00001 0.00001 -0.00000 -3.13912 D111 3.12279 -0.00000 0.00005 -0.00002 0.00003 3.12281 D112 -0.01198 0.00000 0.00001 0.00000 0.00002 -0.01196 D113 0.00147 0.00000 -0.00002 0.00002 -0.00000 0.00147 D114 -3.13813 -0.00000 0.00001 -0.00001 -0.00000 -3.13813 D115 3.13987 0.00000 -0.00003 0.00002 -0.00001 3.13986 D116 0.00027 -0.00000 -0.00000 -0.00001 -0.00001 0.00026 D117 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D118 -3.14067 0.00000 -0.00003 0.00004 0.00001 -3.14066 D119 3.13272 -0.00000 0.00003 -0.00002 0.00001 3.13273 D120 -0.00585 0.00000 0.00000 0.00001 0.00001 -0.00584 D121 0.00353 -0.00000 -0.00000 -0.00000 -0.00001 0.00352 D122 -3.14109 -0.00000 0.00003 -0.00004 -0.00001 -3.14110 D123 -3.14004 0.00000 -0.00003 0.00003 -0.00000 -3.14004 D124 -0.00147 -0.00000 0.00000 -0.00001 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002732 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-2.547040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745762 -1.671437 2.621855 2 9 0 -3.554152 -0.958564 1.772007 3 9 0 -6.963755 -0.889629 -1.441908 4 8 0 -0.771262 0.245854 -1.229434 5 7 0 -2.102003 1.983099 0.745632 6 7 0 1.547159 -1.083011 0.260046 7 7 0 -1.827104 2.687871 -0.372973 8 7 0 -3.686692 3.488269 0.624010 9 7 0 8.584620 0.992317 -1.721536 10 6 0 -1.491771 -0.228663 -0.118099 11 6 0 -0.879042 -1.600162 0.291050 12 6 0 -1.349049 0.787716 1.042828 13 6 0 -2.971485 -0.419833 -0.464552 14 6 0 -0.803499 -2.548682 -0.906610 15 6 0 0.480121 -1.430806 0.907838 16 6 0 -3.931934 -0.771178 0.483821 17 6 0 -3.423534 -0.236890 -1.772321 18 6 0 2.643323 -0.980219 1.083798 19 6 0 -5.275554 -0.934600 0.187779 20 6 0 -4.761679 -0.391518 -2.121674 21 6 0 -3.219088 2.462566 1.314649 22 6 0 2.395934 -1.261123 2.404956 23 6 0 -5.668734 -0.737692 -1.129737 24 6 0 3.928054 -0.574209 0.501515 25 6 0 -2.805549 3.579306 -0.398593 26 6 0 5.127386 -0.657595 1.224256 27 6 0 3.959511 -0.085402 -0.813209 28 6 0 6.326186 -0.254599 0.657725 29 6 0 5.153694 0.318822 -1.390011 30 6 0 6.345067 0.238164 -0.655483 31 6 0 7.579700 0.653795 -1.243853 32 1 0 -1.545300 -2.022859 1.050907 33 1 0 -0.293419 1.048862 1.149576 34 1 0 -1.717331 0.385190 1.985291 35 1 0 -0.123987 -2.144733 -1.658314 36 1 0 -1.791632 -2.677267 -1.356370 37 1 0 -0.434514 -3.527955 -0.590598 38 1 0 -0.965851 1.199872 -1.302925 39 1 0 -2.690510 0.027621 -2.526491 40 1 0 -5.988681 -1.203187 0.958424 41 1 0 -5.104412 -0.247642 -3.140550 42 1 0 -3.640929 2.041749 2.216388 43 1 0 3.077605 -1.238002 3.243682 44 1 0 -2.874917 4.321426 -1.181592 45 1 0 5.129852 -1.053459 2.235188 46 1 0 3.029654 -0.027090 -1.369219 47 1 0 7.252027 -0.323081 1.219928 48 1 0 5.173312 0.699411 -2.406320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749974 4.686084 0.000000 4 O 4.561775 4.266585 6.299321 0.000000 5 N 4.998561 3.437378 6.055950 2.947843 0.000000 6 N 2.562543 5.322113 8.681572 3.059331 4.790951 7 N 5.881513 4.569477 6.350300 2.794955 1.350389 8 N 7.089471 4.594539 5.845780 4.737958 2.188965 9 N 9.349242 12.781258 15.664350 9.398505 11.012378 10 C 3.820406 2.891137 5.668506 1.406899 2.451593 11 C 2.842133 3.124275 6.366454 2.394006 3.813403 12 C 3.595691 2.905800 6.364928 2.406372 1.443678 13 C 4.991027 2.373168 4.136926 2.422636 2.827477 14 C 3.952194 4.155665 6.402168 2.813306 4.995304 15 C 1.751092 4.152729 7.824670 2.990832 4.283506 16 C 5.221350 1.355453 3.593661 3.736234 3.317112 17 C 6.224929 3.619411 3.615025 2.749967 3.607615 18 C 2.538531 6.235607 9.933949 4.302753 5.604795 19 C 6.536352 2.339567 2.346897 4.867301 4.346906 20 C 7.380458 4.115873 2.357825 4.138329 4.575383 21 C 5.875270 3.467791 5.732220 4.168695 1.342217 22 C 1.714196 5.991301 10.126211 5.050831 5.788762 23 C 7.489465 3.597271 1.340751 4.996253 4.862231 24 C 3.978283 7.599032 11.068328 5.074668 6.554465 25 C 7.021768 5.085684 6.192784 3.992559 2.086170 26 C 4.709542 8.704006 12.383778 6.452198 7.711447 27 C 4.964208 7.993804 10.970861 4.760587 6.591710 28 C 6.083286 9.967862 13.469753 7.361086 8.720630 29 C 6.283794 9.351826 12.177668 5.927580 7.744413 30 C 6.763116 10.262524 13.379653 7.139440 8.738473 31 C 8.188596 11.647222 14.626464 8.360932 9.972987 32 H 2.800061 2.384993 6.071078 3.308497 4.055960 33 H 3.263055 3.879376 7.413968 2.555943 2.075318 34 H 3.271354 2.285843 6.394984 3.353941 2.058650 35 H 4.393214 4.994009 6.957337 2.513526 5.170155 36 H 4.824556 3.980848 5.473008 3.098694 5.121890 37 H 3.893529 4.681432 7.093410 3.842284 5.910816 38 H 5.155379 4.562166 6.352967 0.976430 2.469995 39 H 6.418741 4.493943 4.503142 2.326693 3.857075 40 H 6.952625 2.578505 2.609727 5.840198 5.030305 41 H 8.334089 5.200185 2.598978 4.761523 5.393800 42 H 5.761529 3.034285 5.746066 4.830520 2.129520 43 H 2.451943 6.798832 11.086253 6.084765 6.591212 44 H 7.968057 6.087972 6.628835 4.586713 3.127197 45 H 4.444283 8.696865 12.641329 6.965268 7.983682 46 H 4.883515 7.354009 10.030827 3.813266 5.903166 47 H 6.790798 10.838918 14.473935 8.408104 9.645792 48 H 7.106804 9.817124 12.278580 6.076901 8.031990 6 7 8 9 10 6 N 0.000000 7 N 5.099599 0.000000 8 N 6.958612 2.256697 0.000000 9 N 7.599968 10.634731 12.740348 0.000000 10 C 3.179308 2.946791 4.379953 10.275964 0.000000 11 C 2.480898 4.441506 5.821159 10.016603 1.556872 12 C 3.535589 2.417358 3.596244 10.313164 1.549563 13 C 4.624175 3.312977 4.119435 11.709728 1.531708 14 C 3.005806 5.362278 6.862972 10.066755 2.545183 15 C 1.295827 4.891550 6.452921 8.858219 2.527064 16 C 5.492520 4.138771 4.268803 12.831120 2.571192 17 C 5.436380 3.614000 4.437169 12.071011 2.543271 18 C 1.375031 5.963370 7.761951 6.860015 4.371315 19 C 6.824710 5.032747 4.719803 14.123134 3.861208 20 C 6.778804 4.599165 4.873102 13.423814 3.838376 21 C 6.033275 2.199193 1.322007 12.276301 3.504155 22 C 2.313608 6.414475 7.920027 7.772115 4.748266 23 C 7.356620 5.202432 4.986267 14.370152 4.327765 24 C 2.446599 6.672911 8.631518 5.392547 5.466061 25 C 6.412260 1.323884 1.352930 11.754941 4.037984 26 C 3.732118 7.880876 9.758917 4.832429 6.767506 27 C 2.822507 6.431933 8.561609 4.835097 5.497288 28 C 4.866571 8.729066 10.689618 3.509445 7.856400 29 C 4.206532 7.441659 9.604900 3.512088 6.788203 30 C 5.060001 8.536114 10.622451 2.592454 7.869099 31 C 6.455211 9.663532 11.766679 1.163032 9.183552 32 H 3.327473 4.929282 5.927928 10.926711 2.142097 33 H 2.953621 2.712323 4.212034 9.330919 2.162202 34 H 3.973536 3.297848 3.919256 10.965371 2.202713 35 H 2.756826 5.282686 7.045040 9.256615 2.813258 36 H 4.037571 5.454634 6.747369 11.012075 2.760234 37 H 3.260119 6.373629 7.828111 10.151683 3.496623 38 H 3.737600 1.954663 4.043862 9.561893 1.929019 39 H 5.191930 3.529878 4.784780 11.344917 2.702408 40 H 7.569086 5.850784 5.236482 14.979437 4.725548 41 H 7.517000 5.197833 5.489888 13.818129 4.710281 42 H 6.364564 3.226799 2.151785 12.886916 3.901728 43 H 3.356839 7.249057 8.657715 7.743057 5.761903 44 H 7.130289 2.102446 2.147866 11.945522 4.873132 45 H 4.091179 8.318611 10.047618 5.637046 7.075601 46 H 2.442799 5.652576 7.838369 5.658707 4.695659 47 H 5.834756 9.697102 11.599012 3.486874 8.846085 48 H 4.841024 7.556076 9.770379 3.491668 7.107784 11 12 13 14 15 11 C 0.000000 12 C 2.547162 0.000000 13 C 2.518418 2.522432 0.000000 14 C 1.529636 3.902497 3.070436 0.000000 15 C 1.502142 2.878528 3.849559 2.487880 0.000000 16 C 3.169310 3.068213 1.394747 3.857451 4.481197 17 C 3.548303 3.643950 1.395735 3.599781 4.883360 18 C 3.663309 4.366498 5.851281 4.278128 2.216627 19 C 4.447804 4.372061 2.449338 4.878753 5.821726 20 C 4.728311 4.801115 2.439600 4.668718 6.142843 21 C 4.798888 2.525085 3.396334 5.990131 5.385906 22 C 3.912673 4.480852 6.144187 4.781281 2.437313 23 C 5.069876 5.070166 2.796187 5.196151 6.514640 24 C 4.919862 5.476831 6.968555 5.316856 3.575906 25 C 5.569015 3.462956 4.003124 6.466725 6.132179 26 C 6.151137 6.638227 8.276492 6.579681 4.721764 27 C 5.188977 5.691048 6.947813 5.363091 4.108318 28 C 7.338958 7.755254 9.366616 7.651299 5.968459 29 C 6.549989 6.958752 8.211005 6.629057 5.493960 30 C 7.514194 7.898461 9.341710 7.676690 6.295000 31 C 8.887438 9.217885 10.634260 8.980402 7.705800 32 H 1.095425 2.817429 2.626845 2.158387 2.115023 33 H 2.845584 1.092679 3.454636 4.174974 2.608746 34 H 2.741315 1.088988 2.867524 4.219691 3.047547 35 H 2.160252 4.170875 3.536749 1.090858 2.731259 36 H 2.169555 4.237704 2.698777 1.093264 3.441099 37 H 2.165939 4.704197 4.014041 1.093155 2.734941 38 H 3.223117 2.412317 2.710882 3.772941 3.728106 39 H 3.724196 3.888097 2.128557 3.580805 4.896379 40 H 5.168307 5.049456 3.426657 5.672286 6.473003 41 H 5.608827 5.716237 3.426367 5.364991 6.998309 42 H 4.959684 2.864011 3.700673 6.235078 5.545629 43 H 4.950176 5.342523 7.142260 5.831446 3.498609 44 H 6.420078 4.445607 4.796145 7.180862 6.979267 45 H 6.339192 6.840161 8.562811 6.878317 4.850180 46 H 4.528681 5.065069 6.081639 4.611453 3.695339 47 H 8.282996 8.674315 10.361806 8.623628 6.869000 48 H 7.013902 7.378727 8.447537 6.965738 6.127602 16 17 18 19 20 16 C 0.000000 17 C 2.373629 0.000000 18 C 6.605882 6.746607 0.000000 19 C 1.385519 2.785457 7.969538 0.000000 20 C 2.760656 1.391613 8.090468 2.427464 0.000000 21 C 3.414018 4.105879 6.802493 4.127908 4.725854 22 C 6.631193 7.236360 1.373160 7.992135 8.513402 23 C 2.370900 2.388439 8.605164 1.388961 1.387994 24 C 7.862476 7.702595 1.467798 9.216003 9.078874 25 C 4.579750 4.102730 7.257889 5.178813 4.750042 26 C 9.090238 9.070541 2.508861 10.458116 10.443163 27 C 8.026674 7.446624 2.476224 9.327891 8.824111 28 C 10.272591 10.048009 3.777770 11.631149 11.431734 29 C 9.340663 8.603709 3.756222 10.622132 9.967674 30 C 10.389106 9.843707 4.267606 11.710051 11.220784 31 C 11.727451 11.051867 5.696997 13.031888 12.416637 32 H 2.753963 3.832501 4.316566 3.980464 4.803294 33 H 4.122447 4.470824 3.570147 5.448013 5.721985 34 H 2.914801 4.173460 4.657503 4.199267 5.170927 35 H 4.579941 3.813118 4.066113 5.604563 4.979623 36 H 3.405932 2.965056 5.338840 4.190346 3.825116 37 H 4.581063 4.600197 4.332164 5.546803 5.559297 38 H 3.984363 2.885278 4.845140 5.035048 4.196568 39 H 3.352789 1.084464 6.519180 3.869830 2.151579 40 H 2.154551 3.869196 8.635794 1.083782 3.413407 41 H 3.845109 2.167375 8.854896 3.402789 1.084562 42 H 3.316479 4.598833 7.064480 3.955490 5.098593 43 H 7.547740 8.272081 2.218141 8.899767 9.537187 44 H 5.461273 4.629059 7.980627 5.938353 5.162893 45 H 9.233793 9.480893 2.741147 10.605587 10.828794 46 H 7.242316 6.469169 2.659887 8.498488 7.836062 47 H 11.217113 11.087317 4.657307 12.584894 12.469968 48 H 9.665456 8.670892 4.626329 10.889359 9.998759 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713538 8.820822 0.000000 24 C 7.807997 2.538175 9.735813 0.000000 25 C 2.086462 7.638394 5.231527 7.962619 0.000000 26 C 8.911072 3.036302 11.050064 1.402749 9.138733 27 C 7.908995 3.766123 9.655506 1.403005 7.705065 28 C 9.946194 4.417328 12.136990 2.424374 9.960081 29 C 9.056174 4.950075 10.876990 2.424370 8.658130 30 C 10.015110 5.216301 12.062696 2.800097 9.744895 31 C 11.244171 6.622095 13.321797 4.229517 10.822498 32 H 4.794805 4.236392 4.838344 5.688411 5.922291 33 H 3.253512 3.760935 6.105822 4.568936 3.887258 34 H 2.649627 4.450327 5.155371 5.915439 4.131525 35 H 6.296456 4.862195 5.744857 4.852881 6.445332 36 H 5.965723 5.804201 4.341110 6.370981 6.410154 37 H 6.875329 4.703542 5.955946 5.380458 7.494787 38 H 3.677386 5.577318 5.089328 5.509417 3.140703 39 H 4.578505 7.200830 3.377343 7.303179 4.141939 40 H 4.608176 8.508677 2.163207 9.947162 5.903056 41 H 5.545130 9.382695 2.145222 9.744575 5.239144 42 H 1.080820 6.883912 4.799358 8.189844 3.146438 43 H 7.554052 1.081050 9.791606 2.946755 8.431140 44 H 3.131299 8.474081 5.779514 8.548714 1.081037 45 H 9.105746 2.747044 11.315118 2.163243 9.558760 46 H 7.242121 4.021050 8.730651 2.146185 6.928045 47 H 10.835730 5.085848 13.139212 3.409982 10.908853 48 H 9.348085 5.891171 11.011126 3.410026 8.717051 26 27 28 29 30 26 C 0.000000 27 C 2.417148 0.000000 28 C 1.385815 2.791671 0.000000 29 C 2.790784 1.386423 2.428328 0.000000 30 C 2.412167 2.412560 1.402743 1.401930 0.000000 31 C 3.718218 3.719896 2.452035 2.453380 1.429422 32 H 6.813130 6.126305 8.077229 7.504537 8.383429 33 H 5.683547 4.819388 6.764621 6.054214 6.927118 34 H 6.965395 6.346621 8.177404 7.655590 8.485138 35 H 6.172335 4.650807 7.109246 5.830524 6.966529 36 H 7.655816 6.331543 8.707748 7.564075 8.671612 37 H 6.516702 5.586429 7.614476 6.831165 7.755681 38 H 6.853055 5.113799 7.689827 6.183256 7.402268 39 H 8.698111 6.868107 9.566593 7.931451 9.229661 40 H 11.132623 10.166350 12.355007 11.488437 12.522122 41 H 11.131455 9.359356 12.045145 10.421804 11.726130 42 H 9.227900 8.453989 10.346305 9.660227 10.546122 43 H 2.935397 4.308667 4.267029 5.310834 5.297062 44 H 9.727056 8.140347 10.439511 8.973454 10.097421 45 H 1.085678 3.405812 2.134896 3.876312 3.391315 46 H 3.394721 1.084980 3.876517 2.152122 3.401726 47 H 2.150817 3.876957 1.085331 3.409813 2.157485 48 H 3.876165 2.151103 3.409930 1.085410 2.156661 31 32 33 34 35 31 C 0.000000 32 H 9.782434 0.000000 33 H 8.238360 3.318495 0.000000 34 H 9.845522 2.588700 1.779440 0.000000 35 H 8.206725 3.061840 4.255820 4.713292 0.000000 36 H 9.946381 2.506774 4.733756 4.533306 1.776458 37 H 9.063189 2.488715 4.898507 4.857317 1.774752 38 H 8.563184 4.032652 2.547495 3.469985 3.467192 39 H 10.368918 4.279457 4.505824 4.629375 3.472736 40 H 13.870810 4.519298 6.127338 4.671385 6.490644 41 H 12.856778 5.778147 6.575086 6.176329 5.531782 42 H 11.823798 4.719221 3.650991 2.549083 6.701406 43 H 6.632174 5.176438 4.580265 5.216292 5.924687 44 H 11.079459 6.855792 4.775788 5.182963 7.043159 45 H 4.584779 6.848351 5.916940 7.001148 6.629711 46 H 4.602416 5.547099 4.306370 5.827228 3.809651 47 H 2.670557 8.961628 7.669481 9.029773 8.124548 48 H 2.672847 8.031371 6.530824 8.177160 6.058882 36 37 38 39 40 36 H 0.000000 37 H 1.775344 0.000000 38 H 3.964464 4.810621 0.000000 39 H 3.081166 4.634578 2.417796 0.000000 40 H 5.014619 6.217136 6.009760 4.953529 0.000000 41 H 4.478938 6.250652 4.753930 2.505945 4.300765 42 H 6.201098 7.012979 4.500041 5.239744 4.198098 43 H 6.851381 5.681599 6.554723 8.256382 9.349928 44 H 7.084190 8.241214 3.661059 4.503279 6.693022 45 H 7.965110 6.713447 7.399550 9.219565 11.192601 46 H 5.501673 4.986258 4.180178 5.836313 9.387838 47 H 9.693672 8.522449 8.730274 10.630743 13.272502 48 H 7.811197 7.253632 6.257576 7.893380 11.812344 41 42 43 44 45 41 H 0.000000 42 H 6.006653 0.000000 43 H 10.425192 7.546575 0.000000 44 H 5.448353 4.162928 9.269455 0.000000 45 H 11.588273 9.300928 2.294087 10.229374 0.000000 46 H 8.327622 7.850692 4.769430 7.335446 4.296047 47 H 13.103475 11.191150 4.728473 11.397094 2.463297 48 H 10.347348 10.043015 6.329935 8.910272 4.961656 46 47 48 46 H 0.000000 47 H 4.961827 0.000000 48 H 2.489709 4.303048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864168 0.0632079 0.0604102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8899614993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8355992078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000018 -0.000012 -0.000003 Rot= 1.000000 0.000005 -0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219321 A.U. after 6 cycles NFock= 6 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 0.000004417 -0.000001765 0.000011166 2 9 -0.000000143 -0.000002143 0.000001123 3 9 0.000000382 0.000001161 -0.000000602 4 8 -0.000013824 0.000007735 -0.000000684 5 7 0.000002123 0.000000509 -0.000006642 6 7 -0.000000370 -0.000000432 -0.000007566 7 7 -0.000002130 -0.000011124 -0.000000870 8 7 -0.000007150 0.000009986 0.000008365 9 7 0.000009305 0.000002657 0.000002046 10 6 0.000003219 0.000008365 -0.000007620 11 6 -0.000000497 -0.000010100 0.000012377 12 6 -0.000001883 -0.000000675 0.000004719 13 6 0.000002893 -0.000000651 0.000013520 14 6 0.000001265 0.000009625 0.000005095 15 6 0.000004323 0.000000202 -0.000015978 16 6 0.000006709 0.000006337 -0.000009869 17 6 -0.000002031 -0.000000410 0.000000019 18 6 0.000008079 0.000004268 0.000000891 19 6 -0.000004697 -0.000000469 -0.000003376 20 6 0.000007743 0.000003715 -0.000001747 21 6 -0.000002402 0.000001996 -0.000003383 22 6 -0.000007992 -0.000004048 -0.000002977 23 6 -0.000004825 -0.000002719 0.000008524 24 6 -0.000007798 0.000002403 -0.000003310 25 6 0.000007143 -0.000005145 0.000000234 26 6 -0.000008285 -0.000003806 0.000001879 27 6 -0.000000210 -0.000007835 0.000012064 28 6 0.000010835 0.000004542 -0.000008225 29 6 0.000002222 0.000004066 -0.000007439 30 6 0.000002928 -0.000002647 0.000012643 31 6 -0.000011901 -0.000004567 -0.000009626 32 1 -0.000001228 0.000002332 -0.000004268 33 1 -0.000000547 -0.000000275 -0.000000157 34 1 0.000003702 -0.000001179 0.000002076 35 1 -0.000000779 -0.000000561 -0.000001614 36 1 -0.000002039 0.000000967 -0.000000672 37 1 0.000000674 -0.000000605 0.000000377 38 1 0.000005919 -0.000004461 0.000003625 39 1 -0.000001520 -0.000000151 -0.000001933 40 1 0.000000437 0.000000719 -0.000000440 41 1 -0.000000199 0.000000870 0.000001337 42 1 0.000001918 -0.000004128 -0.000001445 43 1 -0.000003007 -0.000002049 -0.000000279 44 1 0.000000436 0.000000596 0.000001783 45 1 0.000000829 0.000000742 -0.000003537 46 1 -0.000001284 -0.000000107 0.000000198 47 1 -0.000001931 -0.000000413 -0.000002809 48 1 0.000001170 -0.000001327 0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015978 RMS 0.000005228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020461 RMS 0.000003408 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= -1.38D-08 DEPred=-2.55D-08 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.79D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00240 0.00366 0.00495 0.00702 0.00846 Eigenvalues --- 0.01000 0.01173 0.01314 0.01505 0.01654 Eigenvalues --- 0.01710 0.01777 0.01802 0.01961 0.01994 Eigenvalues --- 0.02060 0.02069 0.02124 0.02131 0.02166 Eigenvalues --- 0.02168 0.02170 0.02180 0.02195 0.02199 Eigenvalues --- 0.02203 0.02221 0.02226 0.02241 0.02249 Eigenvalues --- 0.02261 0.02406 0.02446 0.02502 0.02543 Eigenvalues --- 0.02698 0.02890 0.03987 0.04888 0.05164 Eigenvalues --- 0.05499 0.05645 0.05704 0.05871 0.06156 Eigenvalues --- 0.06738 0.07879 0.07898 0.09219 0.12691 Eigenvalues --- 0.14623 0.15933 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16030 0.16099 0.16351 0.16931 Eigenvalues --- 0.17355 0.19070 0.20377 0.21945 0.22319 Eigenvalues --- 0.22658 0.23215 0.23581 0.23790 0.24080 Eigenvalues --- 0.24168 0.24691 0.24884 0.24921 0.24996 Eigenvalues --- 0.25002 0.25183 0.25801 0.25888 0.27396 Eigenvalues --- 0.27591 0.28370 0.29320 0.29384 0.30530 Eigenvalues --- 0.32176 0.33218 0.33414 0.34255 0.34449 Eigenvalues --- 0.34472 0.34502 0.34762 0.34799 0.35304 Eigenvalues --- 0.35343 0.35369 0.35407 0.35432 0.35457 Eigenvalues --- 0.35556 0.35887 0.35891 0.35954 0.36164 Eigenvalues --- 0.36559 0.40835 0.41465 0.41544 0.42294 Eigenvalues --- 0.42850 0.43422 0.44749 0.45373 0.45988 Eigenvalues --- 0.46476 0.46817 0.47347 0.47580 0.47674 Eigenvalues --- 0.47904 0.48637 0.49220 0.49571 0.52250 Eigenvalues --- 0.52781 0.53812 0.55269 0.56017 0.60036 Eigenvalues --- 0.61693 0.65305 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.35936928D-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: 1.20400 -0.20400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016542 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 3.30908 0.00001 -0.00000 0.00002 0.00002 3.30910 R2 3.23936 -0.00001 -0.00000 -0.00002 -0.00002 3.23934 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56143 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65865 -0.00001 0.00000 -0.00001 -0.00000 2.65865 R6 1.84519 -0.00001 0.00000 -0.00001 -0.00000 1.84518 R7 2.55187 -0.00001 -0.00000 -0.00001 -0.00001 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44876 0.00000 0.00000 0.00000 0.00000 2.44876 R11 2.59843 0.00000 -0.00000 0.00001 0.00001 2.59844 R12 2.50178 -0.00000 0.00000 -0.00000 0.00000 2.50178 R13 2.49823 0.00000 0.00000 0.00001 0.00001 2.49824 R14 2.55667 0.00001 -0.00000 0.00001 0.00001 2.55667 R15 2.19781 0.00001 0.00000 0.00000 0.00001 2.19782 R16 2.94206 0.00000 -0.00001 0.00000 -0.00000 2.94206 R17 2.92825 -0.00001 0.00000 -0.00002 -0.00001 2.92824 R18 2.89451 -0.00001 -0.00000 -0.00002 -0.00002 2.89449 R19 2.89059 -0.00001 -0.00000 -0.00002 -0.00002 2.89057 R20 2.83864 -0.00000 0.00000 -0.00001 -0.00000 2.83863 R21 2.07005 -0.00000 0.00000 -0.00001 -0.00001 2.07005 R22 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63569 -0.00001 0.00000 -0.00001 -0.00001 2.63568 R25 2.63756 0.00000 -0.00000 0.00000 0.00000 2.63756 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R29 2.61825 0.00000 -0.00000 0.00001 0.00000 2.61825 R30 2.62977 -0.00000 0.00000 -0.00001 -0.00001 2.62976 R31 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77374 -0.00000 0.00000 -0.00001 -0.00001 2.77373 R34 2.62476 -0.00001 0.00000 -0.00001 -0.00000 2.62475 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62293 0.00000 -0.00000 0.00001 0.00001 2.62293 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65129 -0.00001 0.00000 -0.00001 -0.00001 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61881 0.00001 -0.00000 0.00001 0.00001 2.61882 R44 2.05163 -0.00000 -0.00000 -0.00001 -0.00001 2.05163 R45 2.61996 0.00001 -0.00000 0.00001 0.00001 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05031 R47 2.65080 -0.00001 0.00000 -0.00001 -0.00001 2.65079 R48 2.05098 -0.00000 0.00000 -0.00001 -0.00001 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05113 -0.00000 0.00000 -0.00001 -0.00001 2.05112 R51 2.70122 0.00000 -0.00000 -0.00000 -0.00000 2.70121 A1 1.56009 -0.00000 0.00000 -0.00001 -0.00001 1.56007 A2 1.86182 0.00000 -0.00001 0.00001 0.00000 1.86182 A3 2.09035 -0.00001 0.00001 -0.00002 -0.00000 2.09035 A4 1.91151 0.00000 -0.00000 -0.00000 -0.00000 1.91151 A5 2.26866 0.00001 -0.00000 0.00002 0.00002 2.26868 A6 1.95738 -0.00001 -0.00000 -0.00001 -0.00002 1.95736 A7 1.78954 -0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78924 -0.00001 -0.00000 -0.00002 -0.00002 1.78922 A9 1.87880 0.00000 -0.00001 0.00003 0.00002 1.87882 A10 1.90013 -0.00000 0.00001 0.00000 0.00001 1.90014 A11 1.93710 -0.00000 0.00001 -0.00002 -0.00001 1.93709 A12 1.92269 0.00000 -0.00000 0.00001 0.00001 1.92270 A13 1.90678 -0.00000 -0.00001 -0.00002 -0.00002 1.90676 A14 1.91803 0.00000 0.00000 -0.00001 -0.00001 1.91802 A15 1.93899 -0.00000 0.00000 -0.00002 -0.00002 1.93897 A16 1.94410 0.00000 -0.00000 0.00001 0.00001 1.94411 A17 1.85756 -0.00000 0.00000 -0.00001 -0.00001 1.85755 A18 1.92487 -0.00000 -0.00000 -0.00001 -0.00001 1.92486 A19 1.91121 0.00000 -0.00000 0.00000 0.00000 1.91121 A20 1.88495 0.00000 0.00000 0.00003 0.00003 1.88498 A21 1.91860 -0.00002 0.00001 -0.00006 -0.00005 1.91856 A22 1.90296 0.00001 0.00001 -0.00000 0.00000 1.90296 A23 1.88372 0.00001 -0.00001 0.00004 0.00003 1.88374 A24 1.89540 0.00000 0.00000 -0.00001 -0.00001 1.89539 A25 1.95497 0.00001 -0.00000 0.00003 0.00003 1.95500 A26 1.90764 -0.00000 -0.00000 -0.00000 -0.00001 1.90764 A27 2.14467 0.00001 -0.00001 0.00001 0.00000 2.14467 A28 2.10419 -0.00000 0.00001 -0.00001 -0.00000 2.10419 A29 2.03431 -0.00000 0.00000 -0.00000 -0.00000 2.03431 A30 1.91844 0.00000 0.00000 0.00001 0.00002 1.91845 A31 1.92880 -0.00000 -0.00000 -0.00001 -0.00001 1.92879 A32 1.92391 -0.00000 -0.00000 -0.00001 -0.00001 1.92390 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00001 0.00001 1.98373 A37 2.12196 -0.00001 0.00000 -0.00003 -0.00003 2.12194 A38 2.17737 0.00001 -0.00000 0.00002 0.00001 2.17739 A39 2.08187 -0.00000 -0.00000 -0.00001 -0.00001 2.08186 A40 2.04546 -0.00000 0.00000 -0.00000 0.00000 2.04547 A41 2.15582 0.00000 -0.00000 0.00001 0.00001 2.15583 A42 2.13186 0.00000 -0.00000 0.00000 -0.00000 2.13186 A43 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 A44 2.09726 -0.00000 -0.00000 -0.00001 -0.00001 2.09725 A45 2.00146 -0.00000 0.00000 -0.00000 -0.00000 2.00146 A46 2.07235 -0.00000 0.00000 -0.00001 -0.00001 2.07234 A47 2.20925 0.00000 -0.00000 0.00001 0.00001 2.20926 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A50 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A51 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 A52 2.12347 -0.00000 -0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 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Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000986 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-7.385109D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745760 -1.671373 2.621835 2 9 0 -3.554137 -0.958675 1.771963 3 9 0 -6.963680 -0.889788 -1.442022 4 8 0 -0.771272 0.246030 -1.229357 5 7 0 -2.102144 1.983087 0.745702 6 7 0 1.547196 -1.082994 0.260006 7 7 0 -1.827348 2.687788 -0.372965 8 7 0 -3.686776 3.488347 0.624214 9 7 0 8.584791 0.992094 -1.721423 10 6 0 -1.491771 -0.228573 -0.118056 11 6 0 -0.879027 -1.600081 0.291036 12 6 0 -1.349129 0.787748 1.042920 13 6 0 -2.971462 -0.419783 -0.464543 14 6 0 -0.803494 -2.548525 -0.906670 15 6 0 0.480146 -1.430756 0.907803 16 6 0 -3.931912 -0.771214 0.483788 17 6 0 -3.423487 -0.236840 -1.772322 18 6 0 2.643342 -0.980180 1.083783 19 6 0 -5.275517 -0.934712 0.187709 20 6 0 -4.761612 -0.391520 -2.121710 21 6 0 -3.219171 2.462600 1.314794 22 6 0 2.395926 -1.261073 2.404941 23 6 0 -5.668678 -0.737781 -1.129808 24 6 0 3.928082 -0.574200 0.501507 25 6 0 -2.805729 3.579297 -0.398485 26 6 0 5.127393 -0.657409 1.224307 27 6 0 3.959580 -0.085649 -0.813305 28 6 0 6.326209 -0.254482 0.657743 29 6 0 5.153771 0.318505 -1.390144 30 6 0 6.345121 0.238021 -0.655558 31 6 0 7.579765 0.653548 -1.243973 32 1 0 -1.545292 -2.022811 1.050865 33 1 0 -0.293516 1.048951 1.149689 34 1 0 -1.717397 0.385180 1.985372 35 1 0 -0.124006 -2.144537 -1.658375 36 1 0 -1.791640 -2.677094 -1.356409 37 1 0 -0.434493 -3.527808 -0.590708 38 1 0 -0.965893 1.200043 -1.302799 39 1 0 -2.690465 0.027712 -2.526480 40 1 0 -5.988647 -1.203377 0.958323 41 1 0 -5.104325 -0.247639 -3.140591 42 1 0 -3.640944 2.041792 2.216568 43 1 0 3.077575 -1.237967 3.243682 44 1 0 -2.875127 4.321406 -1.181491 45 1 0 5.129840 -1.053071 2.235313 46 1 0 3.029742 -0.027477 -1.369359 47 1 0 7.252030 -0.322830 1.219990 48 1 0 5.173419 0.698889 -2.406525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440645 0.000000 3 F 8.749929 4.686088 0.000000 4 O 4.561744 4.266565 6.299303 0.000000 5 N 4.998551 3.437362 6.055912 2.947787 0.000000 6 N 2.562562 5.322129 8.681545 3.059379 4.791079 7 N 5.881496 4.569377 6.350105 2.794796 1.350382 8 N 7.089469 4.594663 5.845981 4.737986 2.188977 9 N 9.349244 12.781346 15.664434 9.398652 11.012691 10 C 3.820369 2.891120 5.668498 1.406896 2.451546 11 C 2.842119 3.124221 6.366396 2.394020 3.813375 12 C 3.595666 2.905780 6.364923 2.406372 1.443678 13 C 4.990986 2.373157 4.136928 2.422619 2.827401 14 C 3.952206 4.155566 6.402023 2.813308 4.995231 15 C 1.751101 4.152719 7.824632 2.990838 4.283554 16 C 5.221317 1.355453 3.593663 3.736215 3.317051 17 C 6.224879 3.619402 3.615025 2.749948 3.607557 18 C 2.538537 6.235607 9.933918 4.302767 5.604899 19 C 6.536315 2.339569 2.346899 4.867284 4.346861 20 C 7.380406 4.115866 2.357827 4.138306 4.575323 21 C 5.875267 3.467900 5.732354 4.168705 1.342217 22 C 1.714187 5.991273 10.126164 5.050805 5.788808 23 C 7.489422 3.597270 1.340750 4.996237 4.862184 24 C 3.978285 7.599044 11.068305 5.074702 6.554615 25 C 7.021748 5.085681 6.192757 3.992497 2.086164 26 C 4.709556 8.704002 12.383753 6.452203 7.711517 27 C 4.964207 7.993856 10.970849 4.760680 6.592017 28 C 6.083309 9.967878 13.469735 7.361107 8.720756 29 C 6.283801 9.351886 12.177655 5.927668 7.744740 30 C 6.763130 10.262565 13.379636 7.139493 8.738712 31 C 8.188611 11.647270 14.626445 8.360987 9.973257 32 H 2.800067 2.384915 6.071008 3.308498 4.055913 33 H 3.263046 3.879360 7.413957 2.555933 2.075320 34 H 3.271336 2.285849 6.395003 3.353953 2.058670 35 H 4.393242 4.993925 6.957179 2.513528 5.170097 36 H 4.824552 3.980712 5.472823 3.098701 5.121775 37 H 3.893556 4.681328 7.093247 3.842284 5.910755 38 H 5.155341 4.562152 6.352970 0.976428 2.469937 39 H 6.418697 4.493940 4.503135 2.326691 3.857044 40 H 6.952591 2.578513 2.609728 5.840182 5.030275 41 H 8.334031 5.200178 2.598979 4.761499 5.393747 42 H 5.761511 3.034471 5.746304 4.830547 2.129506 43 H 2.451917 6.798791 11.086201 6.084731 6.591251 44 H 7.968030 6.087955 6.628777 4.586631 3.127188 45 H 4.444306 8.696842 12.641308 6.965252 7.983658 46 H 4.883503 7.354080 10.030819 3.813412 5.903568 47 H 6.790824 10.838921 14.473912 8.408108 9.645869 48 H 7.106807 9.817205 12.278572 6.077019 8.032405 6 7 8 9 10 6 N 0.000000 7 N 5.099705 0.000000 8 N 6.958755 2.256708 0.000000 9 N 7.599987 10.635147 12.740669 0.000000 10 C 3.179353 2.946651 4.380012 10.276084 0.000000 11 C 2.480907 4.441399 5.821216 10.016647 1.556870 12 C 3.535722 2.417348 3.596267 10.313395 1.549556 13 C 4.624185 3.312760 4.119533 11.709830 1.531698 14 C 3.005770 5.362097 6.862998 10.066762 2.545154 15 C 1.295829 4.891554 6.453002 8.858233 2.527071 16 C 5.492532 4.138588 4.268919 12.831215 2.571180 17 C 5.436360 3.613766 4.437310 12.071106 2.543263 18 C 1.375033 5.963487 7.762044 6.860019 4.371326 19 C 6.824707 5.032566 4.719966 14.123226 3.861199 20 C 6.778773 4.598929 4.873268 13.423900 3.838365 21 C 6.033413 2.199184 1.322010 12.276584 3.504195 22 C 2.313612 6.414539 7.920053 7.772110 4.748238 23 C 7.356602 5.202226 4.986450 14.370242 4.327758 24 C 2.446592 6.673098 8.631651 5.392554 5.466088 25 C 6.412373 1.323884 1.352934 11.755328 4.037945 26 C 3.732132 7.880993 9.758944 4.832369 6.767508 27 C 2.822462 6.432293 8.561932 4.835161 5.497366 28 C 4.866579 8.729250 10.689703 3.509356 7.856420 29 C 4.206493 7.442055 9.605249 3.512173 6.788279 30 C 5.059983 8.536420 10.622683 2.592454 7.869148 31 C 6.455186 9.663879 11.766951 1.163035 9.183604 32 H 3.327491 4.929156 5.927971 10.926748 2.142085 33 H 2.953802 2.712361 4.212005 9.331176 2.162189 34 H 3.973662 3.297855 3.919292 10.965571 2.202728 35 H 2.756805 5.282520 7.045064 9.256650 2.813233 36 H 4.037545 5.454392 6.747375 11.012107 2.760198 37 H 3.260048 6.373467 7.828142 10.151626 3.496596 38 H 3.737677 1.954503 4.043875 9.562115 1.929017 39 H 5.191911 3.529674 4.784925 11.345023 2.702416 40 H 7.569086 5.850632 5.236650 14.979527 4.725540 41 H 7.516955 5.197602 5.490064 13.818208 4.710269 42 H 6.364685 3.226782 2.151792 12.887134 3.901791 43 H 3.356844 7.249135 8.657719 7.743053 5.761865 44 H 7.130385 2.102442 2.147867 11.945943 4.873077 45 H 4.091219 8.318630 10.047529 5.636945 7.075583 46 H 2.442722 5.653033 7.838811 5.658803 4.695772 47 H 5.834771 9.697238 11.599030 3.486715 8.846090 48 H 4.840970 7.556575 9.770850 3.491818 7.107885 11 12 13 14 15 11 C 0.000000 12 C 2.547166 0.000000 13 C 2.518389 2.522408 0.000000 14 C 1.529624 3.902478 3.070358 0.000000 15 C 1.502140 2.878588 3.849545 2.487860 0.000000 16 C 3.169272 3.068185 1.394740 3.857357 4.481188 17 C 3.548259 3.643944 1.395736 3.599667 4.883324 18 C 3.663306 4.366586 5.851271 4.278117 2.216620 19 C 4.447754 4.372045 2.449338 4.878631 5.821706 20 C 4.728259 4.801104 2.439598 4.668586 6.142800 21 C 4.798930 2.525094 3.396400 5.990139 5.385983 22 C 3.912651 4.480872 6.144148 4.781275 2.437299 23 C 5.069824 5.070157 2.796190 5.196018 6.514608 24 C 4.919860 5.476951 6.968558 5.316835 3.575895 25 C 5.568983 3.462958 4.003058 6.466637 6.132210 26 C 6.151155 6.638277 8.276480 6.579727 4.721773 27 C 5.188949 5.691291 6.947850 5.362961 4.108283 28 C 7.338974 7.755348 9.366618 7.651319 5.968467 29 C 6.549962 6.959002 8.211043 6.628923 5.493928 30 C 7.514185 7.898640 9.341729 7.676626 6.294985 31 C 8.887421 9.218082 10.634281 8.980316 7.705780 32 H 1.095422 2.817407 2.626807 2.158375 2.115041 33 H 2.845606 1.092678 3.454608 4.174987 2.608833 34 H 2.741332 1.088989 2.867530 4.219686 3.047618 35 H 2.160254 4.170878 3.536667 1.090858 2.731255 36 H 2.169538 4.237656 2.698677 1.093265 3.441079 37 H 2.165921 4.704182 4.013968 1.093155 2.734909 38 H 3.223127 2.412314 2.710870 3.772936 3.728122 39 H 3.724166 3.888117 2.128566 3.580703 4.896346 40 H 5.168255 5.049441 3.426656 5.672163 6.472985 41 H 5.608771 5.716231 3.426365 5.364851 6.998256 42 H 4.959747 2.863999 3.700800 6.235122 5.545705 43 H 4.950146 5.342526 7.142213 5.831439 3.498591 44 H 6.420027 4.445605 4.796058 7.180747 6.979282 45 H 6.339236 6.840136 8.562790 6.878437 4.850215 46 H 4.528627 5.065392 6.081697 4.611232 3.695280 47 H 8.283019 8.674369 10.361797 8.623680 6.869015 48 H 7.013858 7.379038 8.447592 6.965540 6.127558 16 17 18 19 20 16 C 0.000000 17 C 2.373622 0.000000 18 C 6.605879 6.746577 0.000000 19 C 1.385521 2.785455 7.969526 0.000000 20 C 2.760650 1.391610 8.090430 2.427462 0.000000 21 C 3.414106 4.105971 6.802585 4.128027 4.725958 22 C 6.631164 7.236307 1.373162 7.992101 8.513345 23 C 2.370899 2.388442 8.605139 1.388959 1.387997 24 C 7.862483 7.702575 1.467795 9.216001 9.078845 25 C 4.579698 4.102676 7.257984 5.178779 4.749986 26 C 9.090233 9.070513 2.508872 10.458105 10.443129 27 C 8.026712 7.446627 2.476209 9.327913 8.824097 28 C 10.272601 10.047989 3.777784 11.631151 11.431707 29 C 9.340705 8.603710 3.756216 10.622158 9.967656 30 C 10.389133 9.843696 4.267609 11.710065 11.220760 31 C 11.727481 11.051854 5.696998 13.031905 12.416609 32 H 2.753911 3.832452 4.316575 3.980399 4.803234 33 H 4.122421 4.470807 3.570274 5.447996 5.721966 34 H 2.914804 4.173478 4.657587 4.199277 5.170942 35 H 4.579851 3.812987 4.066125 5.604442 4.979472 36 H 3.405799 2.964919 5.338831 4.190178 3.824954 37 H 4.580971 4.600083 4.332135 5.546674 5.559157 38 H 3.984347 2.885281 4.845175 5.035042 4.196567 39 H 3.352788 1.084464 6.519152 3.869829 2.151568 40 H 2.154554 3.869194 8.635785 1.083781 3.413404 41 H 3.845102 2.167371 8.854846 3.402787 1.084561 42 H 3.316654 4.598988 7.064543 3.955714 5.098780 43 H 7.547701 8.272022 2.218147 8.899724 9.537126 44 H 5.461202 4.628972 7.980713 5.938295 5.162800 45 H 9.233777 9.480863 2.741169 10.605572 10.828764 46 H 7.242370 6.469186 2.659860 8.498521 7.836055 47 H 11.217112 11.087289 4.657324 12.584889 12.469935 48 H 9.665515 8.670905 4.626318 10.889397 9.998748 21 22 23 24 25 21 C 0.000000 22 C 6.825209 0.000000 23 C 4.713661 8.820778 0.000000 24 C 7.808125 2.538179 9.735797 0.000000 25 C 2.086450 7.638430 5.231489 7.962772 0.000000 26 C 8.911104 3.036316 11.050044 1.402751 9.138795 27 C 7.909289 3.766131 9.655507 1.402999 7.705409 28 C 9.946282 4.417357 12.136978 2.424385 9.960210 29 C 9.056490 4.950096 10.876991 2.424373 8.658510 30 C 10.015324 5.216327 12.062690 2.800104 9.745167 31 C 11.244420 6.622124 13.321790 4.229522 10.822816 32 H 4.794834 4.236386 4.838279 5.688417 5.922240 33 H 3.253478 3.760980 6.105808 4.569097 3.887250 34 H 2.649656 4.450350 5.155387 5.915547 4.131541 35 H 6.296467 4.862212 5.744714 4.852882 6.445250 36 H 5.965704 5.804186 4.340934 6.370968 6.410025 37 H 6.875344 4.703538 5.955802 5.380408 7.494708 38 H 3.677378 5.577298 5.089330 5.509487 3.140642 39 H 4.578602 7.200781 3.377341 7.303161 4.141908 40 H 4.608302 8.508648 2.163203 9.947163 5.903038 41 H 5.545237 9.382630 2.145224 9.744532 5.239096 42 H 1.080818 6.883909 4.799580 8.189933 3.146428 43 H 7.554060 1.081049 9.791555 2.946773 8.431174 44 H 3.131288 8.474112 5.779444 8.548865 1.081036 45 H 9.105673 2.747057 11.315098 2.163244 9.558713 46 H 7.242519 4.021047 8.730660 2.146174 6.928502 47 H 10.835758 5.085878 13.139195 3.409990 10.908922 48 H 9.348501 5.891190 11.011136 3.410025 8.717556 26 27 28 29 30 26 C 0.000000 27 C 2.417138 0.000000 28 C 1.385823 2.791669 0.000000 29 C 2.790781 1.386426 2.428326 0.000000 30 C 2.412166 2.412561 1.402738 1.401930 0.000000 31 C 3.718217 3.719895 2.452029 2.453378 1.429420 32 H 6.813159 6.126283 8.077256 7.504515 8.383428 33 H 5.683616 4.819698 6.764740 6.054523 6.927339 34 H 6.965440 6.346837 8.177491 7.655815 8.485302 35 H 6.172406 4.650682 7.109288 5.830391 6.966479 36 H 7.655863 6.331436 8.707774 7.563960 8.671560 37 H 6.516751 5.586223 7.614485 6.830953 7.755568 38 H 6.853067 5.113990 7.689871 6.183448 7.402387 39 H 8.698085 6.868109 9.566572 7.931447 9.229647 40 H 11.132617 10.166376 12.355016 11.488468 12.522143 41 H 11.131411 9.359321 12.045103 10.421763 11.726085 42 H 9.227893 8.454236 10.346349 9.660492 10.546288 43 H 2.935418 4.308702 4.267077 5.310889 5.297119 44 H 9.727116 8.140695 10.439641 8.973849 10.097703 45 H 1.085674 3.405802 2.134893 3.876304 3.391306 46 H 3.394711 1.084980 3.876515 2.152124 3.401726 47 H 2.150824 3.876953 1.085328 3.409809 2.157479 48 H 3.876158 2.151105 3.409924 1.085407 2.156658 31 32 33 34 35 31 C 0.000000 32 H 9.782425 0.000000 33 H 8.238599 3.318498 0.000000 34 H 9.845705 2.588695 1.779436 0.000000 35 H 8.206649 3.061839 4.255858 4.713307 0.000000 36 H 9.946308 2.506739 4.733742 4.533270 1.776458 37 H 9.063047 2.488705 4.898528 4.857315 1.774754 38 H 8.563316 4.032645 2.547473 3.469990 3.467192 39 H 10.368901 4.279423 4.505830 4.629412 3.472605 40 H 13.870835 4.519229 6.127325 4.671394 6.490525 41 H 12.856727 5.778084 6.575069 6.176346 5.531616 42 H 11.823995 4.719281 3.650923 2.549088 6.701447 43 H 6.632239 5.176421 4.580290 5.216292 5.924707 44 H 11.079794 6.855724 4.775780 5.182975 7.043047 45 H 4.584769 6.848409 5.916914 7.001120 6.629857 46 H 4.602415 5.547051 4.306779 5.827506 3.809409 47 H 2.670549 8.961664 7.669549 9.029823 8.124623 48 H 2.672842 8.031331 6.531201 8.177439 6.058672 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964457 4.810616 0.000000 39 H 3.081059 4.634473 2.417830 0.000000 40 H 5.014449 6.217001 6.009755 4.953528 0.000000 41 H 4.478777 6.250500 4.753934 2.505928 4.300763 42 H 6.201127 7.013029 4.500043 5.239889 4.198334 43 H 6.851363 5.681597 6.554694 8.256331 9.349890 44 H 7.084034 8.241108 3.660983 4.503210 6.692984 45 H 7.965225 6.713607 7.399508 9.219541 11.192589 46 H 5.501486 4.985933 4.180470 5.836329 9.387874 47 H 9.693727 8.522508 8.730284 10.630715 13.272504 48 H 7.811021 7.253332 6.257836 7.893385 11.812389 41 42 43 44 45 41 H 0.000000 42 H 6.006841 0.000000 43 H 10.425123 7.546541 0.000000 44 H 5.448263 4.162922 9.269490 0.000000 45 H 11.588236 9.300816 2.294077 10.229323 0.000000 46 H 8.327591 7.851038 4.769458 7.335908 4.296035 47 H 13.103428 11.191134 4.728518 11.397163 2.463295 48 H 10.347309 10.043375 6.329993 8.910804 4.961645 46 47 48 46 H 0.000000 47 H 4.961822 0.000000 48 H 2.489714 4.303039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864185 0.0632067 0.0604101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8911222154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8367598126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000004 -0.000021 -0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2292 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219321 A.U. after 6 cycles NFock= 6 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 0.000002493 -0.000000429 0.000005311 2 9 -0.000001697 -0.000000175 0.000003565 3 9 -0.000000128 0.000001247 -0.000000325 4 8 -0.000006652 -0.000000405 0.000000538 5 7 -0.000007394 -0.000002001 -0.000003860 6 7 -0.000005642 0.000001068 0.000000770 7 7 0.000001800 0.000004261 0.000005149 8 7 -0.000002567 -0.000001653 0.000001339 9 7 0.000000542 -0.000003875 -0.000004679 10 6 0.000003073 0.000004885 -0.000006266 11 6 0.000002860 -0.000006985 0.000007336 12 6 -0.000000853 -0.000000926 -0.000001042 13 6 -0.000001043 -0.000002016 0.000007308 14 6 0.000000287 0.000002860 0.000001955 15 6 0.000000386 0.000000438 -0.000013139 16 6 0.000004311 0.000001758 -0.000008286 17 6 -0.000002393 0.000001460 -0.000000793 18 6 0.000007897 0.000001130 0.000003058 19 6 -0.000004888 0.000000396 -0.000002896 20 6 0.000004501 0.000001424 -0.000000911 21 6 0.000004087 0.000006432 0.000006093 22 6 -0.000003501 -0.000002069 -0.000002869 23 6 -0.000002191 -0.000001047 0.000006545 24 6 -0.000002580 -0.000001595 -0.000001835 25 6 0.000004469 -0.000002102 -0.000003790 26 6 -0.000004247 -0.000000063 -0.000001299 27 6 0.000000676 -0.000002430 0.000005324 28 6 0.000004124 0.000000832 -0.000004849 29 6 0.000000463 0.000000249 -0.000002307 30 6 -0.000002162 -0.000004954 -0.000001008 31 6 0.000001833 0.000006929 0.000006567 32 1 0.000000690 0.000001296 -0.000001844 33 1 0.000000794 0.000000811 0.000000807 34 1 0.000001956 -0.000000292 -0.000000043 35 1 -0.000000788 -0.000000128 -0.000000731 36 1 -0.000000927 -0.000000204 -0.000001229 37 1 0.000000358 -0.000000956 -0.000001267 38 1 0.000002819 -0.000000834 0.000002802 39 1 -0.000000718 0.000000745 -0.000000160 40 1 0.000000582 0.000000458 0.000000185 41 1 -0.000000439 0.000000905 0.000000977 42 1 0.000000904 -0.000002443 0.000000568 43 1 -0.000000436 -0.000001372 -0.000000386 44 1 -0.000000067 0.000000599 0.000001099 45 1 0.000000553 -0.000000125 -0.000000519 46 1 -0.000001033 0.000000248 -0.000000406 47 1 -0.000000683 -0.000000800 -0.000001424 48 1 0.000000574 -0.000000553 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013139 RMS 0.000003182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008316 RMS 0.000001662 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= -6.12D-09 DEPred=-7.39D-09 R= 8.29D-01 Trust test= 8.29D-01 RLast= 7.37D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00366 0.00487 0.00694 0.00834 Eigenvalues --- 0.01001 0.01152 0.01315 0.01504 0.01678 Eigenvalues --- 0.01713 0.01788 0.01947 0.01990 0.02020 Eigenvalues --- 0.02056 0.02081 0.02126 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02180 0.02195 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02244 0.02251 Eigenvalues --- 0.02261 0.02410 0.02484 0.02503 0.02544 Eigenvalues --- 0.02698 0.03869 0.04013 0.04890 0.05147 Eigenvalues --- 0.05580 0.05657 0.05703 0.05871 0.06212 Eigenvalues --- 0.06759 0.07910 0.08317 0.09222 0.12754 Eigenvalues --- 0.14660 0.15770 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16008 0.16056 0.16081 0.16335 0.16917 Eigenvalues --- 0.17421 0.19187 0.20418 0.21970 0.22353 Eigenvalues --- 0.22684 0.23122 0.23562 0.23874 0.24132 Eigenvalues --- 0.24545 0.24633 0.24811 0.24993 0.25000 Eigenvalues --- 0.25099 0.25227 0.25401 0.25888 0.27424 Eigenvalues --- 0.27580 0.28885 0.29327 0.29458 0.31270 Eigenvalues --- 0.32170 0.32956 0.33848 0.34254 0.34448 Eigenvalues --- 0.34474 0.34513 0.34568 0.34803 0.35285 Eigenvalues --- 0.35331 0.35345 0.35392 0.35443 0.35455 Eigenvalues --- 0.35554 0.35883 0.35889 0.36025 0.36166 Eigenvalues --- 0.36793 0.41036 0.41525 0.41561 0.42318 Eigenvalues --- 0.42851 0.43589 0.44887 0.45254 0.45853 Eigenvalues --- 0.46479 0.46850 0.47330 0.47415 0.47629 Eigenvalues --- 0.47847 0.48021 0.48903 0.49660 0.52066 Eigenvalues --- 0.52850 0.53432 0.55227 0.56195 0.60801 Eigenvalues --- 0.62200 0.65567 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.10917420D-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: 1.36876 -0.36876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012117 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 3.30910 0.00000 0.00001 0.00002 0.00002 3.30912 R2 3.23934 -0.00000 -0.00001 -0.00001 -0.00001 3.23933 R3 2.56143 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65865 -0.00000 -0.00000 -0.00001 -0.00001 2.65864 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00001 -0.00000 -0.00001 2.55184 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44876 -0.00000 0.00000 -0.00000 -0.00000 2.44876 R11 2.59844 0.00001 0.00000 0.00001 0.00001 2.59845 R12 2.50178 -0.00000 0.00000 -0.00000 -0.00000 2.50178 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55667 0.00000 0.00000 0.00001 0.00001 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94206 0.00001 -0.00000 0.00002 0.00002 2.94207 R17 2.92824 0.00000 -0.00001 0.00000 -0.00000 2.92823 R18 2.89449 0.00000 -0.00001 0.00001 -0.00000 2.89449 R19 2.89057 -0.00000 -0.00001 -0.00000 -0.00001 2.89056 R20 2.83863 -0.00000 -0.00000 -0.00001 -0.00001 2.83863 R21 2.07005 -0.00000 -0.00000 -0.00001 -0.00001 2.07004 R22 2.06486 0.00000 -0.00000 0.00000 0.00000 2.06486 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63568 -0.00000 -0.00000 -0.00000 -0.00001 2.63567 R25 2.63756 0.00000 0.00000 0.00000 0.00001 2.63756 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06576 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61825 0.00000 0.00000 0.00000 0.00001 2.61826 R30 2.62976 -0.00000 -0.00000 -0.00001 -0.00001 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00001 2.77372 R34 2.62475 -0.00000 -0.00000 -0.00000 -0.00001 2.62475 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62293 0.00000 0.00000 0.00000 0.00001 2.62294 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 -0.00000 0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R40 2.65082 -0.00000 0.00000 -0.00000 0.00000 2.65082 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00001 2.65127 R42 2.04286 0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61882 0.00000 0.00000 0.00001 0.00001 2.61884 R44 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05032 R47 2.65079 -0.00000 -0.00000 -0.00000 -0.00001 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R51 2.70121 0.00000 -0.00000 0.00000 -0.00000 2.70121 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00001 1.56007 A2 1.86182 -0.00000 0.00000 -0.00000 -0.00000 1.86182 A3 2.09035 -0.00000 -0.00000 0.00000 -0.00000 2.09035 A4 1.91151 0.00000 -0.00000 0.00000 0.00000 1.91151 A5 2.26868 0.00000 0.00001 0.00001 0.00002 2.26869 A6 1.95736 0.00000 -0.00001 0.00000 -0.00000 1.95736 A7 1.78954 0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00001 0.00000 -0.00000 1.78921 A9 1.87882 0.00000 0.00001 -0.00000 0.00001 1.87883 A10 1.90014 0.00000 0.00000 -0.00000 0.00000 1.90014 A11 1.93709 -0.00000 -0.00000 -0.00001 -0.00001 1.93708 A12 1.92270 -0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90676 0.00000 -0.00001 0.00000 -0.00000 1.90676 A14 1.91802 0.00000 -0.00000 0.00001 0.00000 1.91802 A15 1.93897 0.00000 -0.00001 -0.00000 -0.00001 1.93896 A16 1.94411 -0.00000 0.00000 -0.00001 -0.00000 1.94411 A17 1.85755 0.00000 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1.89510 A36 1.98373 -0.00000 0.00000 -0.00000 0.00000 1.98373 A37 2.12194 -0.00000 -0.00001 -0.00001 -0.00002 2.12191 A38 2.17739 0.00000 0.00000 0.00001 0.00002 2.17741 A39 2.08186 0.00000 -0.00000 0.00001 0.00000 2.08187 A40 2.04547 -0.00000 0.00000 -0.00001 -0.00001 2.04546 A41 2.15583 0.00000 0.00000 0.00001 0.00001 2.15584 A42 2.13186 0.00000 -0.00000 0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00001 2.05406 A44 2.09725 -0.00000 -0.00000 -0.00000 -0.00001 2.09724 A45 2.00146 -0.00000 -0.00000 -0.00000 -0.00000 2.00146 A46 2.07234 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 A47 2.20926 0.00000 0.00000 0.00001 0.00001 2.20927 A48 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11227 -0.00000 0.00000 -0.00000 0.00000 2.11227 A50 2.12159 0.00000 -0.00000 -0.00000 -0.00000 2.12158 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 -0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A55 2.14055 -0.00000 -0.00001 -0.00001 -0.00002 2.14053 A56 2.21417 0.00000 0.00000 0.00001 0.00002 2.21419 A57 1.92213 0.00000 0.00001 0.00001 0.00001 1.92214 A58 2.11057 -0.00000 -0.00001 -0.00001 -0.00002 2.11055 A59 2.25041 -0.00000 0.00000 0.00000 0.00001 2.25042 A60 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 A61 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 -0.00000 -0.00001 -0.00001 2.12734 A63 2.12648 0.00000 0.00001 0.00001 0.00001 2.12650 A64 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08028 A65 2.07641 -0.00000 -0.00000 -0.00000 -0.00001 2.07640 A66 2.00581 -0.00000 0.00000 -0.00000 -0.00000 2.00581 A67 2.12196 0.00000 -0.00000 0.00000 -0.00000 2.12196 A68 2.15539 0.00000 -0.00000 0.00000 0.00000 2.15539 A69 2.10795 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09830 0.00000 0.00000 0.00000 0.00000 2.09831 A71 2.07684 -0.00000 -0.00000 -0.00000 -0.00001 2.07683 A72 2.10686 0.00000 0.00000 0.00000 0.00001 2.10687 A73 2.07113 -0.00000 -0.00000 -0.00000 -0.00001 2.07112 A74 2.10519 -0.00000 -0.00000 0.00000 0.00000 2.10519 A75 2.09037 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 -0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 -0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00001 2.10291 A80 2.08909 -0.00000 -0.00000 -0.00000 -0.00000 2.08908 A81 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A82 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A83 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A84 3.14054 0.00001 -0.00008 0.00013 0.00005 3.14060 A85 3.14073 0.00001 -0.00007 0.00035 0.00028 3.14101 D1 0.00530 -0.00000 0.00001 -0.00002 -0.00001 0.00529 D2 -3.11969 -0.00000 0.00001 0.00001 0.00002 -3.11967 D3 -0.00490 0.00000 0.00000 0.00002 0.00002 -0.00489 D4 3.12459 0.00000 0.00001 0.00002 0.00003 3.12462 D5 -2.84101 0.00000 -0.00000 0.00006 0.00005 -2.84096 D6 -0.75698 0.00000 0.00001 0.00005 0.00006 -0.75692 D7 1.35632 0.00000 0.00000 0.00006 0.00006 1.35638 D8 3.00330 -0.00000 0.00005 0.00001 0.00006 3.00336 D9 0.01538 -0.00000 0.00003 -0.00009 -0.00006 0.01532 D10 -1.01747 -0.00000 0.00005 -0.00003 0.00003 -1.01744 D11 1.05842 -0.00000 0.00004 -0.00003 0.00001 1.05843 D12 3.12883 -0.00000 0.00005 -0.00004 0.00000 3.12883 D13 1.93470 0.00000 0.00008 0.00009 0.00016 1.93486 D14 -2.27260 0.00000 0.00006 0.00009 0.00015 -2.27245 D15 -0.20219 0.00000 0.00007 0.00008 0.00014 -0.20205 D16 -0.02287 0.00000 -0.00004 0.00010 0.00006 -0.02281 D17 3.12439 0.00000 -0.00002 0.00002 -0.00001 3.12438 D18 -2.99017 0.00000 -0.00006 -0.00001 -0.00007 -2.99023 D19 0.15710 -0.00000 -0.00004 -0.00009 -0.00013 0.15696 D20 -0.00408 0.00000 -0.00001 0.00002 0.00001 -0.00407 D21 3.12029 -0.00000 -0.00002 -0.00001 -0.00003 3.12027 D22 0.00016 -0.00000 0.00001 -0.00001 0.00001 0.00016 D23 -3.12585 -0.00000 0.00000 -0.00002 -0.00002 -3.12586 D24 -0.00343 0.00000 -0.00002 0.00005 0.00004 -0.00340 D25 3.13052 0.00000 -0.00001 0.00003 0.00002 3.13054 D26 0.01916 -0.00000 0.00003 -0.00006 -0.00004 0.01912 D27 -3.12840 0.00000 0.00001 0.00003 0.00004 -3.12836 D28 -0.00968 0.00000 -0.00001 0.00001 0.00000 -0.00968 D29 3.13972 0.00000 -0.00001 0.00003 0.00002 3.13973 D30 -0.91275 0.00000 -0.00001 0.00004 0.00004 -0.91272 D31 1.24065 0.00000 -0.00001 0.00003 0.00002 1.24067 D32 -2.99203 0.00000 -0.00000 0.00004 0.00004 -2.99199 D33 -2.98235 0.00000 -0.00002 0.00005 0.00003 -2.98232 D34 -0.82895 0.00000 -0.00003 0.00004 0.00001 -0.82894 D35 1.22156 0.00000 -0.00001 0.00004 0.00003 1.22159 D36 1.19231 -0.00000 -0.00001 0.00004 0.00002 1.19233 D37 -2.93748 -0.00000 -0.00002 0.00003 0.00001 -2.93747 D38 -0.88697 -0.00000 -0.00001 0.00003 0.00003 -0.88695 D39 1.24464 -0.00000 -0.00001 -0.00002 -0.00002 1.24462 D40 -0.83588 -0.00000 0.00000 -0.00001 -0.00001 -0.83589 D41 -2.94441 0.00000 0.00000 -0.00000 -0.00000 -2.94441 D42 -2.98206 -0.00000 0.00001 -0.00002 -0.00001 -2.98207 D43 1.22060 -0.00000 0.00002 -0.00002 0.00000 1.22060 D44 -0.88793 -0.00000 0.00001 -0.00000 0.00001 -0.88792 D45 -0.88029 0.00000 -0.00000 -0.00001 -0.00001 -0.88031 D46 -2.96082 0.00000 0.00001 -0.00001 0.00000 -2.96082 D47 1.21384 0.00000 0.00001 0.00000 0.00001 1.21385 D48 -3.04310 0.00000 0.00000 0.00002 0.00002 -3.04308 D49 0.09167 0.00000 0.00002 0.00002 0.00003 0.09170 D50 1.17102 0.00000 -0.00000 0.00002 0.00002 1.17104 D51 -1.97739 -0.00000 0.00001 0.00002 0.00003 -1.97736 D52 -0.94036 0.00000 -0.00000 0.00002 0.00002 -0.94034 D53 2.19440 0.00000 0.00002 0.00002 0.00003 2.19444 D54 1.11668 -0.00000 -0.00000 -0.00003 -0.00004 1.11665 D55 -0.98056 -0.00000 -0.00001 -0.00003 -0.00004 -0.98060 D56 -3.07550 -0.00000 -0.00000 -0.00003 -0.00003 -3.07553 D57 -1.04771 0.00000 -0.00000 -0.00002 -0.00002 -1.04773 D58 3.13823 0.00000 -0.00000 -0.00002 -0.00002 3.13821 D59 1.04330 0.00000 -0.00000 -0.00002 -0.00002 1.04328 D60 -3.11968 -0.00000 -0.00001 -0.00003 -0.00004 -3.11972 D61 1.06626 -0.00000 -0.00001 -0.00003 -0.00004 1.06622 D62 -1.02867 -0.00000 -0.00001 -0.00003 -0.00004 -1.02872 D63 1.88740 0.00000 -0.00002 -0.00001 -0.00003 1.88737 D64 -1.23568 0.00000 -0.00002 0.00002 0.00000 -1.23568 D65 -2.23437 -0.00000 -0.00003 -0.00002 -0.00005 -2.23442 D66 0.92574 0.00000 -0.00003 0.00001 -0.00001 0.92573 D67 -0.14644 0.00000 -0.00003 -0.00001 -0.00003 -0.14647 D68 3.01367 0.00000 -0.00002 0.00002 0.00000 3.01367 D69 -0.00313 0.00000 -0.00001 0.00001 0.00000 -0.00313 D70 3.13010 -0.00000 0.00001 0.00000 0.00001 3.13011 D71 -3.13816 0.00000 -0.00002 0.00001 -0.00001 -3.13817 D72 -0.00492 0.00000 -0.00000 0.00000 0.00000 -0.00492 D73 -3.13258 -0.00000 -0.00001 -0.00001 -0.00001 -3.13259 D74 0.01618 0.00000 -0.00000 -0.00000 -0.00001 0.01617 D75 0.00261 -0.00000 0.00001 -0.00001 0.00000 0.00261 D76 -3.13182 -0.00000 0.00001 -0.00000 0.00001 -3.13182 D77 3.13663 -0.00000 0.00002 -0.00001 0.00001 3.13664 D78 -0.00224 -0.00000 0.00002 -0.00000 0.00001 -0.00223 D79 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D81 0.00118 0.00000 -0.00001 0.00001 -0.00000 0.00118 D82 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D83 3.13544 0.00000 -0.00001 0.00000 -0.00001 3.13543 D84 -0.00709 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D85 0.00383 -0.00000 -0.00001 -0.00001 -0.00002 0.00381 D86 -3.12443 -0.00000 -0.00001 -0.00002 -0.00003 -3.12446 D87 3.12840 -0.00000 0.00000 0.00000 0.00001 3.12841 D88 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D89 -2.95662 -0.00000 -0.00005 -0.00010 -0.00015 -2.95677 D90 0.18796 -0.00000 -0.00007 -0.00010 -0.00017 0.18779 D91 0.20261 -0.00000 -0.00006 -0.00012 -0.00018 0.20244 D92 -2.93599 -0.00000 -0.00008 -0.00012 -0.00019 -2.93619 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00001 -0.00000 3.13977 D97 3.13929 -0.00000 0.00001 -0.00001 -0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 -0.00000 -0.00001 -0.00139 D100 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D101 -3.12939 -0.00000 -0.00001 -0.00001 -0.00003 -3.12942 D102 0.02681 -0.00000 -0.00002 -0.00002 -0.00004 0.02677 D103 0.00923 -0.00000 0.00000 -0.00001 -0.00001 0.00922 D104 -3.11776 -0.00000 -0.00000 -0.00002 -0.00002 -3.11778 D105 3.13092 0.00000 0.00001 0.00001 0.00002 3.13095 D106 -0.00753 0.00000 0.00001 0.00001 0.00003 -0.00750 D107 -0.00777 0.00000 -0.00000 0.00001 0.00001 -0.00777 D108 3.13696 0.00000 -0.00000 0.00001 0.00001 3.13697 D109 -0.00435 0.00000 -0.00000 0.00001 0.00000 -0.00435 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12281 0.00000 0.00000 0.00002 0.00002 3.12283 D112 -0.01195 0.00000 0.00000 0.00001 0.00001 -0.01194 D113 0.00148 -0.00000 0.00000 -0.00001 -0.00000 0.00148 D114 -3.13814 -0.00000 -0.00000 -0.00000 -0.00001 -3.13815 D115 3.13987 -0.00000 0.00000 -0.00001 -0.00000 3.13986 D116 0.00025 -0.00000 -0.00000 -0.00000 -0.00001 0.00024 D117 -0.00208 -0.00000 0.00000 -0.00000 0.00000 -0.00208 D118 -3.14064 -0.00000 0.00001 -0.00001 -0.00000 -3.14064 D119 3.13274 0.00000 0.00000 0.00001 0.00001 3.13274 D120 -0.00582 -0.00000 0.00001 -0.00000 0.00000 -0.00582 D121 0.00351 0.00000 -0.00000 0.00000 -0.00000 0.00351 D122 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14112 D123 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D124 -0.00149 0.00000 -0.00000 0.00001 0.00001 -0.00148 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000736 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-3.193714D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745727 -1.671407 2.621790 2 9 0 -3.554180 -0.958698 1.771957 3 9 0 -6.963692 -0.889832 -1.442058 4 8 0 -0.771325 0.246059 -1.229373 5 7 0 -2.102146 1.983065 0.745731 6 7 0 1.547198 -1.082987 0.259972 7 7 0 -1.827374 2.687764 -0.372937 8 7 0 -3.686680 3.488441 0.624379 9 7 0 8.584815 0.991853 -1.721545 10 6 0 -1.491787 -0.228576 -0.118070 11 6 0 -0.879028 -1.600098 0.290982 12 6 0 -1.349132 0.787719 1.042927 13 6 0 -2.971481 -0.419790 -0.464539 14 6 0 -0.803481 -2.548486 -0.906761 15 6 0 0.480145 -1.430779 0.907743 16 6 0 -3.931939 -0.771227 0.483776 17 6 0 -3.423502 -0.236852 -1.772322 18 6 0 2.643329 -0.980163 1.083778 19 6 0 -5.275542 -0.934740 0.187688 20 6 0 -4.761620 -0.391544 -2.121721 21 6 0 -3.219075 2.462675 1.314933 22 6 0 2.395886 -1.261090 2.404923 23 6 0 -5.668698 -0.737816 -1.129828 24 6 0 3.928072 -0.574167 0.501527 25 6 0 -2.805705 3.579328 -0.398394 26 6 0 5.127354 -0.657189 1.224397 27 6 0 3.959611 -0.085809 -0.813351 28 6 0 6.326179 -0.254274 0.657830 29 6 0 5.153806 0.318333 -1.390197 30 6 0 6.345125 0.238029 -0.655541 31 6 0 7.579774 0.653544 -1.243954 32 1 0 -1.545296 -2.022858 1.050787 33 1 0 -0.293517 1.048923 1.149681 34 1 0 -1.717369 0.385135 1.985384 35 1 0 -0.124023 -2.144450 -1.658467 36 1 0 -1.791632 -2.677073 -1.356488 37 1 0 -0.434439 -3.527770 -0.590845 38 1 0 -0.965914 1.200080 -1.302753 39 1 0 -2.690482 0.027699 -2.526483 40 1 0 -5.988675 -1.203411 0.958297 41 1 0 -5.104326 -0.247668 -3.140605 42 1 0 -3.640801 2.041868 2.216730 43 1 0 3.077514 -1.238011 3.243681 44 1 0 -2.875111 4.321440 -1.181395 45 1 0 5.129781 -1.052681 2.235467 46 1 0 3.029794 -0.027774 -1.369456 47 1 0 7.251975 -0.322476 1.220132 48 1 0 5.173484 0.698562 -2.406632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440650 0.000000 3 F 8.749907 4.686087 0.000000 4 O 4.561751 4.266579 6.299277 0.000000 5 N 4.998514 3.437369 6.055955 2.947764 0.000000 6 N 2.562573 5.322180 8.681559 3.059421 4.791070 7 N 5.881463 4.569366 6.350116 2.794753 1.350378 8 N 7.089422 4.594729 5.846216 4.738009 2.188979 9 N 9.349268 12.781408 15.664448 9.398713 11.012770 10 C 3.820348 2.891148 5.668505 1.406890 2.451540 11 C 2.842109 3.124279 6.366400 2.394029 3.813381 12 C 3.595628 2.905803 6.364952 2.406367 1.443679 13 C 4.990952 2.373156 4.136935 2.422605 2.827403 14 C 3.952213 4.155634 6.402021 2.813289 4.995220 15 C 1.751112 4.152770 7.824634 2.990857 4.283551 16 C 5.221301 1.355455 3.593666 3.736205 3.317060 17 C 6.224841 3.619399 3.615024 2.749917 3.607577 18 C 2.538541 6.235636 9.933925 4.302806 5.604867 19 C 6.536300 2.339566 2.346900 4.867271 4.346889 20 C 7.380367 4.115859 2.357828 4.138270 4.575352 21 C 5.875216 3.467990 5.732579 4.168736 1.342217 22 C 1.714181 5.991274 10.126144 5.050824 5.788761 23 C 7.489398 3.597267 1.340748 4.996217 4.862222 24 C 3.978287 7.599075 11.068319 5.074752 6.554586 25 C 7.021709 5.085697 6.192858 3.992482 2.086162 26 C 4.709565 8.704008 12.383759 6.452228 7.711403 27 C 4.964208 7.993923 10.970883 4.760774 6.592108 28 C 6.083325 9.967897 13.469749 7.361143 8.720670 29 C 6.283809 9.351953 12.177689 5.927754 7.744828 30 C 6.763143 10.262609 13.379660 7.139552 8.738713 31 C 8.188624 11.647316 14.626471 8.361047 9.973267 32 H 2.800064 2.384982 6.071000 3.308495 4.055929 33 H 3.263024 3.879393 7.413981 2.555932 2.075316 34 H 3.271272 2.285893 6.395060 3.353953 2.058682 35 H 4.393272 4.993976 6.957153 2.513495 5.170061 36 H 4.824546 3.980773 5.472820 3.098691 5.121780 37 H 3.893571 4.681425 7.093266 3.842264 5.910751 38 H 5.155307 4.562157 6.352990 0.976425 2.469894 39 H 6.418661 4.493944 4.503128 2.326658 3.857069 40 H 6.952582 2.578506 2.609731 5.840172 5.030300 41 H 8.333987 5.200171 2.598977 4.761457 5.393780 42 H 5.761433 3.034588 5.746581 4.830574 2.129496 43 H 2.451899 6.798775 11.086171 6.084754 6.591203 44 H 7.967992 6.087961 6.628860 4.586606 3.127186 45 H 4.444321 8.696829 12.641313 6.965262 7.983473 46 H 4.883496 7.354169 10.030861 3.813543 5.903753 47 H 6.790841 10.838923 14.473919 8.408129 9.645732 48 H 7.106814 9.817292 12.278617 6.077125 8.032567 6 7 8 9 10 6 N 0.000000 7 N 5.099693 0.000000 8 N 6.958751 2.256710 0.000000 9 N 7.599962 10.635250 12.740718 0.000000 10 C 3.179365 2.946628 4.380069 10.276113 0.000000 11 C 2.480915 4.441386 5.821280 10.016626 1.556878 12 C 3.535715 2.417346 3.596278 10.313452 1.549555 13 C 4.624197 3.312743 4.119651 11.709858 1.531697 14 C 3.005769 5.362056 6.863069 10.066677 2.545148 15 C 1.295828 4.891542 6.453019 8.858216 2.527073 16 C 5.492560 4.138571 4.269039 12.831252 2.571192 17 C 5.436361 3.613763 4.437483 12.071122 2.543255 18 C 1.375039 5.963463 7.761989 6.860025 4.371327 19 C 6.824733 5.032564 4.720139 14.123259 3.861212 20 C 6.778771 4.598932 4.873483 13.423907 3.838357 21 C 6.033408 2.199183 1.322012 12.276618 3.504262 22 C 2.313614 6.414505 7.919974 7.772151 4.748218 23 C 7.356619 5.202235 4.986671 14.370266 4.327767 24 C 2.446591 6.673083 8.631588 5.392562 5.466096 25 C 6.412362 1.323883 1.352938 11.755412 4.037957 26 C 3.732149 7.880890 9.758763 4.832385 6.767492 27 C 2.822432 6.432408 8.562015 4.835151 5.497413 28 C 4.866592 8.729175 10.689545 3.509373 7.856416 29 C 4.206468 7.442170 9.605326 3.512157 6.788323 30 C 5.059976 8.536440 10.622640 2.592456 7.869167 31 C 6.455177 9.663910 11.766915 1.163037 9.183626 32 H 3.327501 4.929149 5.928049 10.926731 2.142086 33 H 2.953786 2.712357 4.211976 9.331237 2.162186 34 H 3.973641 3.297860 3.919314 10.965602 2.202736 35 H 2.756826 5.282451 7.045096 9.256578 2.813215 36 H 4.037553 5.454367 6.747489 11.012036 2.760203 37 H 3.260021 6.373430 7.828221 10.151474 3.496595 38 H 3.737677 1.954450 4.043884 9.562174 1.929009 39 H 5.191905 3.529682 4.785089 11.345036 2.702406 40 H 7.569117 5.850629 5.236808 14.979565 4.725555 41 H 7.516944 5.197611 5.490295 13.818203 4.710257 42 H 6.364664 3.226774 2.151803 12.887134 3.901854 43 H 3.356847 7.249107 8.657621 7.743135 5.761843 44 H 7.130370 2.102440 2.147871 11.946038 4.873079 45 H 4.091259 8.318455 10.047257 5.636960 7.075552 46 H 2.442662 5.653253 7.839015 5.658787 4.695847 47 H 5.834789 9.697112 11.598800 3.486744 8.846071 48 H 4.840934 7.556775 9.771026 3.491783 7.107949 11 12 13 14 15 11 C 0.000000 12 C 2.547173 0.000000 13 C 2.518392 2.522409 0.000000 14 C 1.529619 3.902471 3.070363 0.000000 15 C 1.502136 2.878587 3.849542 2.487849 0.000000 16 C 3.169300 3.068200 1.394736 3.857394 4.481209 17 C 3.548241 3.643952 1.395739 3.599633 4.883305 18 C 3.663310 4.366557 5.851272 4.278129 2.216621 19 C 4.447776 4.372070 2.449341 4.878660 5.821724 20 C 4.728240 4.801118 2.439600 4.668553 6.142781 21 C 4.799002 2.525105 3.396532 5.990221 5.386002 22 C 3.912638 4.480827 6.144121 4.781275 2.437295 23 C 5.069829 5.070185 2.796199 5.196020 6.514611 24 C 4.919865 5.476927 6.968568 5.316842 3.575891 25 C 5.569002 3.462960 4.003099 6.466641 6.132208 26 C 6.151176 6.638189 8.276472 6.579791 4.721786 27 C 5.188936 5.691360 6.947896 5.362887 4.108260 28 C 7.338993 7.755285 9.366621 7.651367 5.968479 29 C 6.549948 6.959067 8.211087 6.628849 5.493909 30 C 7.514187 7.898642 9.341753 7.676611 6.294980 31 C 8.887422 9.218090 10.634309 8.980293 7.705773 32 H 1.095418 2.817424 2.626793 2.158371 2.115048 33 H 2.845611 1.092679 3.454607 4.174969 2.608833 34 H 2.741344 1.088989 2.867546 4.219695 3.047609 35 H 2.160255 4.170856 3.536656 1.090858 2.731260 36 H 2.169533 4.237662 2.698693 1.093265 3.441069 37 H 2.165916 4.704180 4.013984 1.093157 2.734885 38 H 3.223126 2.412284 2.710882 3.772922 3.728110 39 H 3.724137 3.888128 2.128572 3.580642 4.896319 40 H 5.168284 5.049467 3.426658 5.672204 6.473012 41 H 5.608743 5.716244 3.426366 5.364800 6.998227 42 H 4.959820 2.863992 3.700939 6.235217 5.545712 43 H 4.950128 5.342480 7.142179 5.831435 3.498584 44 H 6.420036 4.445606 4.796085 7.180735 6.979274 45 H 6.339280 6.839995 8.562769 6.878563 4.850250 46 H 4.528592 5.065531 6.081764 4.611082 3.695236 47 H 8.283045 8.674270 10.361787 8.623756 6.869032 48 H 7.013833 7.379155 8.447656 6.965418 6.127529 16 17 18 19 20 16 C 0.000000 17 C 2.373614 0.000000 18 C 6.605891 6.746574 0.000000 19 C 1.385524 2.785452 7.969540 0.000000 20 C 2.760642 1.391606 8.090424 2.427457 0.000000 21 C 3.414252 4.106140 6.802525 4.128216 4.726161 22 C 6.631149 7.236278 1.373162 7.992087 8.513313 23 C 2.370900 2.388445 8.605148 1.388956 1.388001 24 C 7.862500 7.702585 1.467792 9.216020 9.078850 25 C 4.579733 4.102754 7.257944 5.178842 4.750082 26 C 9.090231 9.070510 2.508878 10.458109 10.443126 27 C 8.026761 7.446664 2.476200 9.327959 8.824125 28 C 10.272610 10.047996 3.777794 11.631165 11.431712 29 C 9.340753 8.603747 3.756213 10.622204 9.967684 30 C 10.389162 9.843719 4.267612 11.710096 11.220777 31 C 11.727513 11.051881 5.697001 13.031938 12.416630 32 H 2.753933 3.832417 4.316582 3.980412 4.803200 33 H 4.122437 4.470808 3.570237 5.448020 5.721971 34 H 2.914844 4.173501 4.657534 4.199330 5.170976 35 H 4.579866 3.812933 4.066166 5.604449 4.979417 36 H 3.405838 2.964894 5.338846 4.190207 3.824926 37 H 4.581030 4.600057 4.332126 5.546728 5.559136 38 H 3.984349 2.885309 4.845165 5.035054 4.196589 39 H 3.352783 1.084465 6.519149 3.869826 2.151560 40 H 2.154558 3.869190 8.635802 1.083781 3.413400 41 H 3.845093 2.167368 8.854835 3.402781 1.084561 42 H 3.316835 4.599165 7.064456 3.955956 5.099008 43 H 7.547674 8.271990 2.218149 8.899697 9.537089 44 H 5.461221 4.629034 7.980675 5.938340 5.162881 45 H 9.233764 9.480854 2.741184 10.605567 10.828758 46 H 7.242438 6.469238 2.659841 8.498582 7.836093 47 H 11.217108 11.087286 4.657334 12.584891 12.469932 48 H 9.665581 8.670958 4.626312 10.889459 9.998790 21 22 23 24 25 21 C 0.000000 22 C 6.825122 0.000000 23 C 4.713878 8.820759 0.000000 24 C 7.808057 2.538183 9.735815 0.000000 25 C 2.086452 7.638375 5.231583 7.962734 0.000000 26 C 8.910927 3.036323 11.050050 1.402751 9.138651 27 C 7.909355 3.766140 9.655548 1.402994 7.705512 28 C 9.946128 4.417376 12.136993 2.424393 9.960091 29 C 9.056549 4.950114 10.877033 2.424376 8.658613 30 C 10.015276 5.216348 12.062718 2.800110 9.745157 31 C 11.244377 6.622146 13.321821 4.229528 10.822816 32 H 4.794926 4.236377 4.838270 5.688422 5.922266 33 H 3.253443 3.760942 6.105830 4.569063 3.887232 34 H 2.649678 4.450274 5.155440 5.915496 4.131554 35 H 6.296512 4.862243 5.744694 4.852920 6.445219 36 H 5.965827 5.804181 4.340937 6.370984 6.410058 37 H 6.875435 4.703531 5.955822 5.380385 7.494716 38 H 3.677385 5.577268 5.089354 5.509490 3.140624 39 H 4.578755 7.200755 3.377341 7.303173 4.141993 40 H 4.608477 8.508638 2.163199 9.947183 5.903093 41 H 5.545444 9.382595 2.145224 9.744533 5.239206 42 H 1.080818 6.883788 4.799839 8.189835 3.146433 43 H 7.553951 1.081048 9.791527 2.946786 8.431116 44 H 3.131290 8.474062 5.779520 8.548830 1.081036 45 H 9.105411 2.747058 11.315100 2.163244 9.558486 46 H 7.242696 4.021050 8.730712 2.146165 6.928722 47 H 10.835540 5.085895 13.139201 3.409996 10.908740 48 H 9.348646 5.891209 11.011191 3.410026 8.717757 26 27 28 29 30 26 C 0.000000 27 C 2.417129 0.000000 28 C 1.385828 2.791665 0.000000 29 C 2.790777 1.386428 2.428322 0.000000 30 C 2.412166 2.412561 1.402734 1.401931 0.000000 31 C 3.718217 3.719898 2.452023 2.453380 1.429420 32 H 6.813182 6.126269 8.077278 7.504501 8.383430 33 H 5.683506 4.819773 6.764659 6.054591 6.927333 34 H 6.965327 6.346874 8.177402 7.655851 8.485278 35 H 6.172504 4.650623 7.109367 5.830330 6.966487 36 H 7.655930 6.331386 8.707828 7.563907 8.671560 37 H 6.516815 5.586079 7.614520 6.830809 7.755509 38 H 6.853017 5.114081 7.689841 6.183534 7.402413 39 H 8.698087 6.868147 9.566584 7.931486 9.229673 40 H 11.132622 10.166424 12.355030 11.488516 12.522174 41 H 11.131407 9.359341 12.045106 10.421783 11.726098 42 H 9.227685 8.454269 10.346165 9.660518 10.546208 43 H 2.935423 4.308732 4.267106 5.310934 5.297161 44 H 9.726974 8.140807 10.439523 8.973961 10.097699 45 H 1.085671 3.405793 2.134891 3.876298 3.391300 46 H 3.394701 1.084980 3.876512 2.152126 3.401727 47 H 2.150829 3.876947 1.085326 3.409803 2.157472 48 H 3.876152 2.151109 3.409916 1.085404 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782426 0.000000 33 H 8.238600 3.318518 0.000000 34 H 9.845687 2.588727 1.779429 0.000000 35 H 8.206649 3.061839 4.255826 4.713301 0.000000 36 H 9.946302 2.506721 4.733738 4.533292 1.776457 37 H 9.062977 2.488718 4.898510 4.857333 1.774753 38 H 8.563349 4.032637 2.547430 3.469966 3.467160 39 H 10.368931 4.279380 4.505831 4.629432 3.472520 40 H 13.870869 4.519255 6.127353 4.671449 6.490544 41 H 12.856744 5.778041 6.575073 6.176380 5.531540 42 H 11.823920 4.719381 3.650869 2.549093 6.701503 43 H 6.632284 5.176402 4.580257 5.216207 5.924739 44 H 11.079802 6.855739 4.775763 5.182987 7.042998 45 H 4.584761 6.848456 5.916741 7.000951 6.630017 46 H 4.602420 5.547015 4.306939 5.827607 3.809253 47 H 2.670540 8.961693 7.669429 9.029699 8.124731 48 H 2.672841 8.031305 6.531326 8.177524 6.058552 36 37 38 39 40 36 H 0.000000 37 H 1.775349 0.000000 38 H 3.964469 4.810597 0.000000 39 H 3.081008 4.634413 2.417876 0.000000 40 H 5.014487 6.217075 6.009763 4.953524 0.000000 41 H 4.478730 6.250455 4.753959 2.505916 4.300758 42 H 6.201267 7.013137 4.500043 5.240042 4.198572 43 H 6.851352 5.681584 6.554667 8.256306 9.349864 44 H 7.084050 8.241099 3.660963 4.503283 6.693022 45 H 7.965346 6.713765 7.399420 9.219538 11.192584 46 H 5.501372 4.985691 4.180640 5.836381 9.387935 47 H 9.693808 8.522588 8.730224 10.630719 13.272506 48 H 7.810925 7.253121 6.257977 7.893439 11.812453 41 42 43 44 45 41 H 0.000000 42 H 6.007072 0.000000 43 H 10.425084 7.546389 0.000000 44 H 5.448362 4.162929 9.269441 0.000000 45 H 11.588232 9.300521 2.294045 10.229097 0.000000 46 H 8.327618 7.851177 4.769485 7.336139 4.296027 47 H 13.103426 11.190884 4.728539 11.396980 2.463293 48 H 10.347340 10.043484 6.330043 8.911023 4.961637 46 47 48 46 H 0.000000 47 H 4.961816 0.000000 48 H 2.489720 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864150 0.0632063 0.0604103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8863557752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8319940794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000008 -0.000012 -0.000003 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2622 2172. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000874 -0.000001533 0.000000415 2 9 -0.000000047 0.000000543 0.000002522 3 9 -0.000001365 0.000000864 -0.000000243 4 8 -0.000001011 -0.000002368 -0.000000097 5 7 -0.000004499 0.000002156 0.000003446 6 7 -0.000005505 0.000000292 0.000004186 7 7 -0.000000171 0.000002104 0.000001327 8 7 0.000001761 -0.000001958 0.000000631 9 7 -0.000003705 0.000003849 0.000002426 10 6 0.000000817 0.000001955 -0.000002339 11 6 0.000003367 -0.000001308 0.000002014 12 6 0.000001089 -0.000000212 -0.000002632 13 6 -0.000002382 -0.000001699 0.000002808 14 6 -0.000001082 -0.000000912 0.000000053 15 6 -0.000000668 0.000001800 -0.000006242 16 6 0.000002517 -0.000000069 -0.000003318 17 6 -0.000001421 0.000001409 -0.000001189 18 6 0.000004466 -0.000000629 0.000002647 19 6 -0.000003925 0.000000659 -0.000002349 20 6 0.000000407 0.000000245 -0.000000390 21 6 0.000001426 0.000000095 0.000000959 22 6 -0.000000679 -0.000000187 -0.000001951 23 6 0.000001501 0.000000774 0.000003983 24 6 0.000000641 -0.000002701 -0.000000556 25 6 0.000002804 0.000000594 -0.000000032 26 6 -0.000000142 0.000000513 -0.000002605 27 6 0.000001304 -0.000000406 -0.000000188 28 6 -0.000002549 -0.000000607 -0.000001110 29 6 -0.000000378 -0.000000011 0.000000308 30 6 -0.000002329 0.000003373 0.000001645 31 6 0.000006484 -0.000008712 -0.000006360 32 1 0.000000331 0.000000119 0.000000677 33 1 0.000001163 0.000000453 0.000000791 34 1 -0.000000217 -0.000000222 -0.000000447 35 1 -0.000000548 0.000000359 -0.000000183 36 1 -0.000000441 -0.000000366 -0.000001169 37 1 -0.000000172 -0.000000559 -0.000001672 38 1 0.000001413 0.000001803 0.000000905 39 1 -0.000000265 0.000001122 0.000000818 40 1 0.000000801 0.000000306 0.000000839 41 1 -0.000000354 0.000001043 0.000000559 42 1 -0.000000119 -0.000000511 0.000001262 43 1 0.000000952 -0.000000844 -0.000000443 44 1 -0.000000336 0.000000618 0.000001178 45 1 0.000000402 -0.000000995 0.000000879 46 1 -0.000000302 0.000000258 -0.000001038 47 1 0.000000204 -0.000000870 -0.000000063 48 1 -0.000000111 0.000000372 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008712 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009841 RMS 0.000001204 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.03D-09 DEPred=-3.19D-09 R= 6.35D-01 Trust test= 6.35D-01 RLast= 6.05D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00366 0.00474 0.00674 0.00804 Eigenvalues --- 0.00990 0.01071 0.01314 0.01507 0.01604 Eigenvalues --- 0.01715 0.01809 0.01854 0.01988 0.02048 Eigenvalues --- 0.02061 0.02123 0.02130 0.02166 0.02167 Eigenvalues --- 0.02170 0.02178 0.02190 0.02197 0.02202 Eigenvalues --- 0.02221 0.02225 0.02243 0.02250 0.02261 Eigenvalues --- 0.02399 0.02445 0.02502 0.02522 0.02666 Eigenvalues --- 0.02998 0.03971 0.04885 0.05074 0.05427 Eigenvalues --- 0.05657 0.05700 0.05788 0.05875 0.06294 Eigenvalues --- 0.06889 0.07906 0.08281 0.09214 0.12731 Eigenvalues --- 0.14659 0.15584 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16060 0.16182 0.16341 0.16941 Eigenvalues --- 0.17402 0.19187 0.20431 0.21942 0.22222 Eigenvalues --- 0.22534 0.22771 0.23448 0.23874 0.24121 Eigenvalues --- 0.24215 0.24654 0.24818 0.24994 0.25000 Eigenvalues --- 0.25045 0.25181 0.25863 0.26038 0.27447 Eigenvalues --- 0.27600 0.28641 0.29333 0.29534 0.31940 Eigenvalues --- 0.32451 0.33089 0.33781 0.34253 0.34444 Eigenvalues --- 0.34451 0.34518 0.34737 0.34798 0.35316 Eigenvalues --- 0.35344 0.35352 0.35411 0.35454 0.35522 Eigenvalues --- 0.35557 0.35889 0.35896 0.35972 0.36315 Eigenvalues --- 0.36661 0.41248 0.41532 0.41603 0.42526 Eigenvalues --- 0.42862 0.43477 0.44738 0.45441 0.45796 Eigenvalues --- 0.46488 0.46748 0.46933 0.47393 0.47608 Eigenvalues --- 0.47800 0.48299 0.48920 0.49781 0.52218 Eigenvalues --- 0.52840 0.53617 0.55519 0.56137 0.60790 Eigenvalues --- 0.62028 0.66016 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.80111681D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09174813D-03 Quartic linear search produced a step of -0.26763. Iteration 1 RMS(Cart)= 0.00009589 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 3.30912 0.00000 -0.00001 0.00002 0.00002 3.30914 R2 3.23933 0.00000 0.00000 -0.00001 -0.00001 3.23933 R3 2.56144 0.00000 -0.00000 0.00001 0.00001 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53364 R5 2.65864 -0.00000 0.00000 -0.00001 -0.00001 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55184 0.00000 0.00000 -0.00001 -0.00000 2.55184 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44876 -0.00000 0.00000 -0.00001 -0.00001 2.44876 R11 2.59845 0.00000 -0.00000 0.00001 0.00001 2.59846 R12 2.50178 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00001 0.00001 2.55669 R15 2.19782 -0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94207 0.00000 -0.00000 0.00002 0.00002 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92824 R18 2.89449 0.00000 0.00000 0.00001 0.00001 2.89449 R19 2.89056 0.00000 0.00000 -0.00000 -0.00000 2.89056 R20 2.83863 -0.00000 0.00000 -0.00001 -0.00001 2.83862 R21 2.07004 0.00000 0.00000 -0.00001 -0.00000 2.07004 R22 2.06486 0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63567 -0.00000 0.00000 -0.00001 -0.00001 2.63566 R25 2.63756 0.00000 -0.00000 0.00001 0.00001 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R29 2.61826 0.00000 -0.00000 0.00001 0.00001 2.61827 R30 2.62975 -0.00000 0.00000 -0.00001 -0.00001 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62475 -0.00000 0.00000 -0.00001 -0.00001 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 -0.00000 0.00001 0.00001 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R40 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61884 -0.00000 -0.00000 0.00001 0.00000 2.61884 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00001 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64927 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05111 R51 2.70121 0.00000 0.00000 0.00000 0.00000 2.70121 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86182 0.00000 0.00000 0.00000 0.00000 1.86182 A3 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A4 1.91151 0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26869 0.00000 -0.00000 0.00002 0.00001 2.26870 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.78954 0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78921 0.00000 0.00000 -0.00000 0.00000 1.78921 A9 1.87883 -0.00000 -0.00000 0.00000 0.00000 1.87883 A10 1.90014 0.00000 -0.00000 0.00001 0.00001 1.90015 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92270 -0.00000 -0.00000 -0.00001 -0.00001 1.92269 A13 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90675 A14 1.91802 -0.00000 -0.00000 0.00000 0.00000 1.91803 A15 1.93896 0.00000 0.00000 -0.00001 -0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00001 -0.00001 1.94410 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92485 0.00000 0.00000 0.00000 0.00000 1.92485 A19 1.91122 -0.00000 -0.00000 0.00001 0.00001 1.91122 A20 1.88499 -0.00000 -0.00000 0.00001 0.00001 1.88500 A21 1.91855 0.00001 0.00000 0.00001 0.00002 1.91857 A22 1.90295 -0.00000 0.00000 -0.00001 -0.00001 1.90295 A23 1.88376 -0.00000 -0.00000 0.00001 0.00000 1.88376 A24 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A25 1.95501 -0.00000 -0.00000 -0.00000 -0.00001 1.95501 A26 1.90763 0.00000 0.00000 -0.00001 -0.00001 1.90762 A27 2.14469 0.00000 -0.00001 0.00002 0.00002 2.14471 A28 2.10417 -0.00000 0.00000 -0.00001 -0.00001 2.10417 A29 2.03430 -0.00000 0.00000 -0.00001 -0.00001 2.03429 A30 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92390 0.00000 0.00000 0.00000 0.00000 1.92390 A33 1.89977 -0.00000 0.00000 -0.00001 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98373 -0.00000 -0.00000 -0.00000 -0.00000 1.98373 A37 2.12191 0.00000 0.00001 -0.00002 -0.00001 2.12190 A38 2.17741 0.00000 -0.00001 0.00002 0.00002 2.17742 A39 2.08187 0.00000 -0.00000 0.00000 0.00000 2.08187 A40 2.04546 -0.00000 0.00000 -0.00001 -0.00001 2.04545 A41 2.15584 0.00000 -0.00000 0.00001 0.00001 2.15584 A42 2.13187 0.00000 -0.00000 0.00000 0.00000 2.13187 A43 2.05406 -0.00000 -0.00000 0.00000 -0.00000 2.05405 A44 2.09724 0.00000 0.00000 -0.00000 -0.00000 2.09724 A45 2.00146 -0.00000 0.00000 -0.00001 -0.00001 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20927 0.00000 -0.00000 0.00001 0.00001 2.20928 A48 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11227 -0.00000 -0.00000 -0.00000 -0.00000 2.11227 A50 2.12158 0.00000 0.00000 0.00000 0.00000 2.12159 A51 2.06770 0.00000 -0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 -0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00001 -0.00000 2.09201 A54 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A55 2.14053 0.00000 0.00000 -0.00001 -0.00001 2.14052 A56 2.21419 0.00000 -0.00000 0.00002 0.00001 2.21420 A57 1.92214 -0.00000 -0.00000 0.00001 0.00001 1.92215 A58 2.11055 0.00000 0.00000 -0.00001 -0.00001 2.11055 A59 2.25042 -0.00000 -0.00000 0.00000 -0.00000 2.25041 A60 2.06943 0.00000 -0.00000 0.00001 0.00001 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A63 2.12650 -0.00000 -0.00000 0.00001 0.00000 2.12650 A64 2.08028 0.00000 0.00000 -0.00000 0.00000 2.08028 A65 2.07640 -0.00000 0.00000 -0.00001 -0.00000 2.07640 A66 2.00581 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12196 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15539 0.00000 -0.00000 -0.00000 -0.00000 2.15539 A69 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A70 2.09831 0.00000 -0.00000 0.00000 0.00000 2.09831 A71 2.07683 -0.00000 0.00000 -0.00001 -0.00000 2.07683 A72 2.10687 0.00000 -0.00000 0.00001 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10519 -0.00000 -0.00000 -0.00000 -0.00000 2.10519 A75 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 -0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A79 2.10291 0.00000 -0.00000 0.00001 0.00000 2.10292 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A83 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 -0.00001 0.00001 -0.00001 3.14059 A85 3.14101 -0.00001 -0.00007 -0.00013 -0.00021 3.14080 D1 0.00529 0.00000 0.00000 -0.00001 -0.00000 0.00528 D2 -3.11967 -0.00000 -0.00000 0.00001 0.00001 -3.11966 D3 -0.00489 -0.00000 -0.00000 0.00000 -0.00000 -0.00489 D4 3.12462 0.00000 -0.00001 0.00002 0.00002 3.12464 D5 -2.84096 0.00000 -0.00001 0.00010 0.00009 -2.84087 D6 -0.75692 0.00000 -0.00002 0.00010 0.00008 -0.75684 D7 1.35638 0.00000 -0.00002 0.00010 0.00009 1.35646 D8 3.00336 0.00000 -0.00002 0.00006 0.00004 3.00340 D9 0.01532 -0.00000 0.00002 -0.00005 -0.00003 0.01529 D10 -1.01744 -0.00000 -0.00001 -0.00006 -0.00006 -1.01751 D11 1.05843 0.00000 -0.00000 -0.00005 -0.00005 1.05838 D12 3.12883 -0.00000 -0.00000 -0.00006 -0.00007 3.12877 D13 1.93486 -0.00000 -0.00004 0.00007 0.00003 1.93489 D14 -2.27245 0.00000 -0.00004 0.00008 0.00004 -2.27241 D15 -0.20205 -0.00000 -0.00004 0.00006 0.00002 -0.20202 D16 -0.02281 0.00000 -0.00002 0.00006 0.00004 -0.02277 D17 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99023 -0.00000 0.00002 -0.00006 -0.00004 -2.99028 D19 0.15696 -0.00000 0.00004 -0.00012 -0.00008 0.15688 D20 -0.00407 0.00000 -0.00000 0.00001 0.00001 -0.00407 D21 3.12027 0.00000 0.00001 -0.00001 -0.00000 3.12026 D22 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D23 -3.12586 -0.00000 0.00000 -0.00002 -0.00001 -3.12588 D24 -0.00340 -0.00000 -0.00001 0.00002 0.00001 -0.00338 D25 3.13054 0.00000 -0.00001 0.00002 0.00002 3.13056 D26 0.01912 -0.00000 0.00001 -0.00004 -0.00003 0.01909 D27 -3.12836 -0.00000 -0.00001 0.00002 0.00001 -3.12835 D28 -0.00968 0.00000 -0.00000 0.00001 0.00001 -0.00967 D29 3.13973 -0.00000 -0.00000 0.00001 0.00001 3.13974 D30 -0.91272 -0.00000 -0.00001 0.00003 0.00002 -0.91269 D31 1.24067 0.00000 -0.00001 0.00003 0.00002 1.24069 D32 -2.99199 -0.00000 -0.00001 0.00003 0.00002 -2.99197 D33 -2.98232 -0.00000 -0.00001 0.00003 0.00002 -2.98230 D34 -0.82894 0.00000 -0.00000 0.00002 0.00001 -0.82892 D35 1.22159 -0.00000 -0.00001 0.00002 0.00002 1.22161 D36 1.19233 0.00000 -0.00001 0.00003 0.00002 1.19236 D37 -2.93747 0.00000 -0.00000 0.00002 0.00002 -2.93745 D38 -0.88695 0.00000 -0.00001 0.00003 0.00002 -0.88692 D39 1.24462 0.00000 0.00001 -0.00003 -0.00002 1.24460 D40 -0.83589 0.00000 0.00000 -0.00003 -0.00003 -0.83592 D41 -2.94441 0.00000 0.00000 -0.00002 -0.00002 -2.94443 D42 -2.98207 -0.00000 0.00000 -0.00003 -0.00002 -2.98210 D43 1.22060 -0.00000 -0.00000 -0.00003 -0.00003 1.22057 D44 -0.88792 -0.00000 -0.00000 -0.00001 -0.00001 -0.88793 D45 -0.88031 0.00000 0.00000 -0.00003 -0.00003 -0.88034 D46 -2.96082 -0.00000 -0.00000 -0.00004 -0.00004 -2.96086 D47 1.21385 -0.00000 -0.00000 -0.00002 -0.00002 1.21383 D48 -3.04308 -0.00000 -0.00001 0.00000 -0.00000 -3.04308 D49 0.09170 -0.00000 -0.00001 0.00000 -0.00001 0.09170 D50 1.17104 -0.00000 -0.00001 0.00000 -0.00000 1.17104 D51 -1.97736 -0.00000 -0.00001 0.00000 -0.00001 -1.97737 D52 -0.94034 0.00000 -0.00000 0.00002 0.00001 -0.94033 D53 2.19444 0.00000 -0.00001 0.00002 0.00001 2.19444 D54 1.11665 -0.00000 0.00001 -0.00004 -0.00003 1.11662 D55 -0.98060 -0.00000 0.00001 -0.00004 -0.00003 -0.98063 D56 -3.07553 -0.00000 0.00001 -0.00004 -0.00003 -3.07557 D57 -1.04773 0.00000 0.00001 -0.00003 -0.00002 -1.04775 D58 3.13821 0.00000 0.00001 -0.00003 -0.00002 3.13819 D59 1.04328 0.00000 0.00001 -0.00003 -0.00002 1.04325 D60 -3.11972 0.00000 0.00001 -0.00005 -0.00003 -3.11975 D61 1.06622 0.00000 0.00001 -0.00004 -0.00003 1.06619 D62 -1.02872 -0.00000 0.00001 -0.00005 -0.00003 -1.02875 D63 1.88737 0.00000 0.00001 0.00003 0.00003 1.88740 D64 -1.23568 0.00000 -0.00000 0.00005 0.00005 -1.23563 D65 -2.23442 0.00000 0.00001 0.00001 0.00003 -2.23439 D66 0.92573 0.00000 0.00000 0.00003 0.00004 0.92576 D67 -0.14647 0.00000 0.00001 0.00003 0.00004 -0.14644 D68 3.01367 0.00000 -0.00000 0.00005 0.00005 3.01372 D69 -0.00313 0.00000 -0.00000 0.00001 0.00001 -0.00312 D70 3.13011 -0.00000 -0.00000 0.00000 -0.00000 3.13011 D71 -3.13817 0.00000 0.00000 0.00001 0.00002 -3.13815 D72 -0.00492 0.00000 -0.00000 0.00000 0.00000 -0.00492 D73 -3.13259 0.00000 0.00000 -0.00001 -0.00000 -3.13259 D74 0.01617 -0.00000 0.00000 -0.00001 -0.00000 0.01617 D75 0.00261 -0.00000 -0.00000 -0.00001 -0.00001 0.00260 D76 -3.13182 -0.00000 -0.00000 -0.00001 -0.00001 -3.13182 D77 3.13664 -0.00000 -0.00000 -0.00001 -0.00001 3.13663 D78 -0.00223 -0.00000 -0.00000 -0.00000 -0.00001 -0.00224 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00118 0.00000 0.00000 0.00001 0.00001 0.00119 D82 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D83 3.13543 0.00000 0.00000 0.00001 0.00001 3.13544 D84 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00001 0.00382 D86 -3.12446 0.00000 0.00001 -0.00002 -0.00001 -3.12447 D87 3.12841 0.00000 -0.00000 0.00001 0.00001 3.12842 D88 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D89 -2.95677 -0.00000 0.00004 -0.00016 -0.00012 -2.95689 D90 0.18779 -0.00000 0.00005 -0.00016 -0.00011 0.18768 D91 0.20244 -0.00000 0.00005 -0.00017 -0.00012 0.20232 D92 -2.93619 -0.00000 0.00005 -0.00017 -0.00011 -2.93630 D93 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D97 3.13928 -0.00000 0.00000 -0.00001 -0.00000 3.13928 D98 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00139 0.00000 0.00000 -0.00000 0.00000 -0.00139 D100 3.13948 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12942 0.00000 0.00001 -0.00001 -0.00000 -3.12942 D102 0.02677 0.00000 0.00001 -0.00003 -0.00002 0.02676 D103 0.00922 -0.00000 0.00000 -0.00001 -0.00001 0.00920 D104 -3.11778 -0.00000 0.00001 -0.00003 -0.00002 -3.11780 D105 3.13095 -0.00000 -0.00001 0.00001 0.00000 3.13095 D106 -0.00750 -0.00000 -0.00001 0.00001 0.00001 -0.00750 D107 -0.00777 0.00000 -0.00000 0.00001 0.00001 -0.00776 D108 3.13697 0.00000 -0.00000 0.00001 0.00001 3.13698 D109 -0.00435 -0.00000 -0.00000 0.00000 0.00000 -0.00435 D110 -3.13912 0.00000 0.00000 -0.00000 0.00000 -3.13912 D111 3.12283 0.00000 -0.00000 0.00002 0.00001 3.12284 D112 -0.01194 0.00000 -0.00000 0.00001 0.00001 -0.01193 D113 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D114 -3.13815 -0.00000 0.00000 -0.00001 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D116 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D117 -0.00208 0.00000 -0.00000 0.00001 0.00001 -0.00207 D118 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14063 D119 3.13274 0.00000 -0.00000 0.00001 0.00001 3.13275 D120 -0.00582 0.00000 -0.00000 0.00001 0.00001 -0.00581 D121 0.00351 -0.00000 0.00000 -0.00001 -0.00001 0.00350 D122 -3.14112 -0.00000 -0.00000 -0.00001 -0.00001 -3.14113 D123 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14004 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00001 -0.00149 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-1.882680D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745706 -1.671498 2.621754 2 9 0 -3.554201 -0.958692 1.771965 3 9 0 -6.963740 -0.889819 -1.442021 4 8 0 -0.771361 0.245996 -1.229427 5 7 0 -2.102078 1.983056 0.745717 6 7 0 1.547175 -1.082995 0.259953 7 7 0 -1.827239 2.687794 -0.372908 8 7 0 -3.686504 3.488546 0.624422 9 7 0 8.584760 0.992083 -1.721458 10 6 0 -1.491801 -0.228618 -0.118106 11 6 0 -0.879047 -1.600151 0.290951 12 6 0 -1.349106 0.787675 1.042890 13 6 0 -2.971508 -0.419820 -0.464541 14 6 0 -0.803508 -2.548539 -0.906791 15 6 0 0.480126 -1.430828 0.907704 16 6 0 -3.931961 -0.771237 0.483779 17 6 0 -3.423546 -0.236882 -1.772322 18 6 0 2.643306 -0.980180 1.083768 19 6 0 -5.275574 -0.934736 0.187710 20 6 0 -4.761667 -0.391564 -2.121705 21 6 0 -3.218965 2.462730 1.314946 22 6 0 2.395855 -1.261146 2.404903 23 6 0 -5.668743 -0.737819 -1.129800 24 6 0 3.928045 -0.574161 0.501530 25 6 0 -2.805511 3.579421 -0.398340 26 6 0 5.127309 -0.657055 1.224442 27 6 0 3.959602 -0.085898 -0.813382 28 6 0 6.326132 -0.254124 0.657879 29 6 0 5.153793 0.318261 -1.390226 30 6 0 6.345095 0.238070 -0.655530 31 6 0 7.579744 0.653592 -1.243942 32 1 0 -1.545315 -2.022899 1.050758 33 1 0 -0.293482 1.048845 1.149644 34 1 0 -1.717346 0.385096 1.985347 35 1 0 -0.124073 -2.144492 -1.658513 36 1 0 -1.791663 -2.677147 -1.356501 37 1 0 -0.434439 -3.527817 -0.590886 38 1 0 -0.965874 1.200035 -1.302768 39 1 0 -2.690534 0.027662 -2.526493 40 1 0 -5.988698 -1.203388 0.958332 41 1 0 -5.104383 -0.247690 -3.140586 42 1 0 -3.640721 2.041898 2.216717 43 1 0 3.077478 -1.238092 3.243665 44 1 0 -2.874865 4.321568 -1.181312 45 1 0 5.129729 -1.052453 2.235549 46 1 0 3.029797 -0.027950 -1.369518 47 1 0 7.251912 -0.322229 1.220216 48 1 0 5.173484 0.698412 -2.406689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440658 0.000000 3 F 8.749906 4.686086 0.000000 4 O 4.561784 4.266595 6.299273 0.000000 5 N 4.998515 3.437402 6.056019 2.947775 0.000000 6 N 2.562576 5.322187 8.681573 3.059425 4.791000 7 N 5.881452 4.569435 6.350272 2.794795 1.350376 8 N 7.089420 4.594811 5.846413 4.738032 2.188977 9 N 9.349273 12.781389 15.664466 9.398709 11.012605 10 C 3.820364 2.891171 5.668514 1.406886 2.451557 11 C 2.842105 3.124312 6.366416 2.394035 3.813396 12 C 3.595634 2.905820 6.364973 2.406373 1.443681 13 C 4.990952 2.373157 4.136941 2.422604 2.827445 14 C 3.952202 4.155678 6.402053 2.813281 4.995240 15 C 1.751121 4.152788 7.824643 2.990867 4.283529 16 C 5.221301 1.355458 3.593668 3.736206 3.317109 17 C 6.224845 3.619400 3.615024 2.749908 3.607621 18 C 2.538544 6.235637 9.933938 4.302828 5.604794 19 C 6.536299 2.339565 2.346901 4.867273 4.346948 20 C 7.380365 4.115856 2.357829 4.138259 4.575406 21 C 5.875219 3.468051 5.732695 4.168754 1.342217 22 C 1.714178 5.991265 10.126141 5.050850 5.788708 23 C 7.489398 3.597265 1.340747 4.996216 4.862286 24 C 3.978289 7.599071 11.068334 5.074769 6.554492 25 C 7.021699 5.085787 6.193080 3.992517 2.086160 26 C 4.709567 8.703987 12.383767 6.452231 7.711251 27 C 4.964214 7.993937 10.970911 4.760804 6.592065 28 C 6.083330 9.967878 13.469758 7.361145 8.720517 29 C 6.283817 9.351963 12.177715 5.927775 7.744769 30 C 6.763150 10.262604 13.379678 7.139563 8.738604 31 C 8.188634 11.647313 14.626492 8.361058 9.973158 32 H 2.800052 2.385015 6.071009 3.308495 4.055948 33 H 3.263018 3.879404 7.414006 2.555957 2.075314 34 H 3.271272 2.285899 6.395069 3.353954 2.058684 35 H 4.393283 4.994005 6.957163 2.513470 5.170056 36 H 4.824530 3.980820 5.472863 3.098698 5.121832 37 H 3.893549 4.681494 7.093323 3.842254 5.910774 38 H 5.155297 4.562184 6.353053 0.976425 2.469893 39 H 6.418671 4.493946 4.503125 2.326645 3.857098 40 H 6.952576 2.578498 2.609736 5.840173 5.030353 41 H 8.333987 5.200168 2.598973 4.761442 5.393831 42 H 5.761434 3.034606 5.746632 4.830570 2.129490 43 H 2.451892 6.798760 11.086163 6.084787 6.591156 44 H 7.967979 6.088062 6.629134 4.586648 3.127184 45 H 4.444325 8.696801 12.641320 6.965263 7.983291 46 H 4.883501 7.354198 10.030896 3.813591 5.903770 47 H 6.790843 10.838893 14.473923 8.408124 9.645549 48 H 7.106823 9.817313 12.278651 6.077154 8.032544 6 7 8 9 10 6 N 0.000000 7 N 5.099611 0.000000 8 N 6.958680 2.256710 0.000000 9 N 7.599970 10.635025 12.740463 0.000000 10 C 3.179350 2.946676 4.380112 10.276085 0.000000 11 C 2.480920 4.441424 5.821327 10.016641 1.556887 12 C 3.535653 2.417343 3.596283 10.313346 1.549556 13 C 4.624196 3.312855 4.119756 11.709852 1.531701 14 C 3.005797 5.362111 6.863139 10.066740 2.545153 15 C 1.295825 4.891518 6.453006 8.858221 2.527071 16 C 5.492561 4.138679 4.269166 12.831238 2.571203 17 C 5.436370 3.613902 4.437606 12.071137 2.543254 18 C 1.375044 5.963364 7.761895 6.860028 4.371322 19 C 6.824742 5.032695 4.720305 14.123258 3.861226 20 C 6.778780 4.599086 4.873647 13.423926 3.838356 21 C 6.033346 2.199183 1.322012 12.276419 3.504295 22 C 2.313613 6.414428 7.919897 7.772157 4.748216 23 C 7.356632 5.202390 4.986856 14.370281 4.327777 24 C 2.446592 6.672952 8.631457 5.392568 5.466085 25 C 6.412281 1.323881 1.352941 11.755136 4.038010 26 C 3.732161 7.880691 9.758552 4.832386 6.767467 27 C 2.822420 6.432334 8.561943 4.835155 5.497415 28 C 4.866601 8.728967 10.689321 3.509369 7.856391 29 C 4.206459 7.442072 9.605226 3.512163 6.788320 30 C 5.059976 8.536280 10.622469 2.592457 7.869153 31 C 6.455178 9.663747 11.766737 1.163037 9.183612 32 H 3.327505 4.929192 5.928109 10.926744 2.142091 33 H 2.953694 2.712330 4.211959 9.331111 2.162191 34 H 3.973584 3.297857 3.919324 10.965501 2.202732 35 H 2.756875 5.282475 7.045128 9.256664 2.813203 36 H 4.037584 5.454476 6.747610 11.012111 2.760223 37 H 3.260042 6.373478 7.828298 10.151534 3.496605 38 H 3.737612 1.954486 4.043906 9.562069 1.929008 39 H 5.191919 3.529802 4.785179 11.345063 2.702400 40 H 7.569123 5.850747 5.236969 14.979555 4.725567 41 H 7.516955 5.197766 5.490458 13.818234 4.710254 42 H 6.364602 3.226772 2.151810 12.886960 3.901859 43 H 3.356847 7.249030 8.657540 7.743144 5.761845 44 H 7.130287 2.102440 2.147873 11.945720 4.873138 45 H 4.091284 8.318227 10.047007 5.636956 7.075525 46 H 2.442635 5.653255 7.839021 5.658793 4.695865 47 H 5.834801 9.696869 11.598531 3.486738 8.846038 48 H 4.840920 7.556721 9.770971 3.491789 7.107955 11 12 13 14 15 11 C 0.000000 12 C 2.547171 0.000000 13 C 2.518400 2.522415 0.000000 14 C 1.529618 3.902468 3.070383 0.000000 15 C 1.502133 2.878562 3.849541 2.487847 0.000000 16 C 3.169317 3.068216 1.394732 3.857423 4.481215 17 C 3.548249 3.643959 1.395742 3.599653 4.883308 18 C 3.663317 4.366502 5.851273 4.278154 2.216626 19 C 4.447796 4.372091 2.449345 4.878696 5.821733 20 C 4.728248 4.801128 2.439602 4.668573 6.142782 21 C 4.799039 2.525113 3.396602 5.990272 5.385992 22 C 3.912633 4.480790 6.144113 4.781278 2.437297 23 C 5.069846 5.070205 2.796207 5.196052 6.514620 24 C 4.919871 5.476860 6.968568 5.316872 3.575892 25 C 5.569052 3.462962 4.003232 6.466717 6.132190 26 C 6.151191 6.638084 8.276459 6.579852 4.721797 27 C 5.188934 5.691332 6.947912 5.362885 4.108252 28 C 7.339007 7.755183 9.366610 7.651424 5.968487 29 C 6.549947 6.959030 8.211100 6.628852 5.493902 30 C 7.514194 7.898572 9.341755 7.676642 6.294981 31 C 8.887429 9.218023 10.634312 8.980324 7.705775 32 H 1.095416 2.817426 2.626789 2.158373 2.115047 33 H 2.845596 1.092680 3.454619 4.174951 2.608789 34 H 2.741336 1.088988 2.867536 4.219689 3.047585 35 H 2.160256 4.170838 3.536658 1.090858 2.731272 36 H 2.169536 4.237679 2.698731 1.093266 3.441070 37 H 2.165920 4.704180 4.014016 1.093158 2.734879 38 H 3.223123 2.412265 2.710926 3.772925 3.728075 39 H 3.724144 3.888128 2.128575 3.580658 4.896324 40 H 5.168303 5.049485 3.426658 5.672241 6.473019 41 H 5.608748 5.716253 3.426368 5.364818 6.998228 42 H 4.959833 2.863991 3.700952 6.235238 5.545694 43 H 4.950121 5.342452 7.142170 5.831433 3.498586 44 H 6.420094 4.445607 4.796235 7.180825 6.979256 45 H 6.339308 6.839869 8.562753 6.878653 4.850273 46 H 4.528580 5.065546 6.081793 4.611042 3.695218 47 H 8.283062 8.674149 10.361769 8.623828 6.869043 48 H 7.013828 7.379143 8.447678 6.965401 6.127518 16 17 18 19 20 16 C 0.000000 17 C 2.373608 0.000000 18 C 6.605890 6.746588 0.000000 19 C 1.385527 2.785450 7.969545 0.000000 20 C 2.760636 1.391604 8.090436 2.427453 0.000000 21 C 3.414344 4.106213 6.802447 4.128326 4.726256 22 C 6.631138 7.236281 1.373161 7.992078 8.513311 23 C 2.370900 2.388448 8.605161 1.388953 1.388004 24 C 7.862497 7.702601 1.467790 9.216024 9.078865 25 C 4.579874 4.102921 7.257838 5.179022 4.750289 26 C 9.090215 9.070517 2.508878 10.458102 10.443133 27 C 8.026774 7.446694 2.476198 9.327979 8.824153 28 C 10.272595 10.048005 3.777796 11.631160 11.431722 29 C 9.340762 8.603774 3.756213 10.622221 9.967710 30 C 10.389159 9.843737 4.267614 11.710101 11.220796 31 C 11.727511 11.051902 5.697005 13.031946 12.416652 32 H 2.753943 3.832413 4.316585 3.980425 4.803196 33 H 4.122451 4.470826 3.570155 5.448041 5.721991 34 H 2.914847 4.173494 4.657479 4.199338 5.170973 35 H 4.579876 3.812932 4.066217 5.604464 4.979416 36 H 3.405877 2.964935 5.338873 4.190253 3.824963 37 H 4.581081 4.600087 4.332140 5.546789 5.559171 38 H 3.984387 2.885371 4.845109 5.035105 4.196652 39 H 3.352778 1.084464 6.519171 3.869823 2.151556 40 H 2.154558 3.869187 8.635801 1.083780 3.413399 41 H 3.845087 2.167365 8.854851 3.402776 1.084561 42 H 3.316869 4.599178 7.064385 3.956003 5.099035 43 H 7.547660 8.271993 2.218148 8.899684 9.537085 44 H 5.461378 4.629235 7.980560 5.938548 5.163136 45 H 9.233743 9.480860 2.741190 10.605557 10.828764 46 H 7.242463 6.469277 2.659837 8.498612 7.836129 47 H 11.217084 11.087289 4.657335 12.584878 12.469937 48 H 9.665599 8.670993 4.626312 10.889485 9.998824 21 22 23 24 25 21 C 0.000000 22 C 6.825061 0.000000 23 C 4.713991 8.820756 0.000000 24 C 7.807951 2.538185 9.735829 0.000000 25 C 2.086454 7.638289 5.231796 7.962586 0.000000 26 C 8.910754 3.036322 11.050055 1.402750 9.138424 27 C 7.909305 3.766148 9.655577 1.402993 7.705425 28 C 9.945949 4.417382 12.137001 2.424395 9.959848 29 C 9.056477 4.950126 10.877059 2.424379 8.658494 30 C 10.015145 5.216358 12.062736 2.800114 9.744966 31 C 11.244243 6.622159 13.321842 4.229533 10.822617 32 H 4.794973 4.236367 4.838277 5.688424 5.922328 33 H 3.253436 3.760886 6.105855 4.568970 3.887205 34 H 2.649690 4.450231 5.155445 5.915431 4.131559 35 H 6.296532 4.862272 5.744705 4.852977 6.445256 36 H 5.965916 5.804182 4.340983 6.371020 6.410194 37 H 6.875495 4.703521 5.955876 5.380402 7.494790 38 H 3.677396 5.577227 5.089418 5.509420 3.140657 39 H 4.578804 7.200767 3.377342 7.303198 4.142130 40 H 4.608581 8.508622 2.163197 9.947180 5.903262 41 H 5.545534 9.382596 2.145224 9.744555 5.239418 42 H 1.080818 6.883732 4.799883 8.189741 3.146438 43 H 7.553888 1.081048 9.791520 2.946791 8.431026 44 H 3.131292 8.473967 5.779776 8.548667 1.081036 45 H 9.105202 2.747053 11.315103 2.163245 9.558224 46 H 7.242711 4.021058 8.730749 2.146163 6.928718 47 H 10.835323 5.085896 13.139202 3.409996 10.908453 48 H 9.348614 5.891223 11.011226 3.410029 8.717685 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385830 2.791661 0.000000 29 C 2.790776 1.386428 2.428320 0.000000 30 C 2.412167 2.412560 1.402732 1.401931 0.000000 31 C 3.718219 3.719900 2.452022 2.453383 1.429421 32 H 6.813194 6.126264 8.077290 7.504498 8.383435 33 H 5.683367 4.819734 6.764529 6.054543 6.927244 34 H 6.965225 6.346846 8.177305 7.655815 8.485211 35 H 6.172594 4.650641 7.109452 5.830351 6.966542 36 H 7.655992 6.331398 8.707891 7.563925 8.671602 37 H 6.516881 5.586046 7.614578 6.830782 7.755525 38 H 6.852916 5.114044 7.689738 6.183486 7.402335 39 H 8.698105 6.868185 9.566603 7.931521 9.229701 40 H 11.132606 10.166437 12.355016 11.488527 12.522173 41 H 11.131423 9.359374 12.045126 10.421815 11.726125 42 H 9.227531 8.454226 10.346007 9.660458 10.546095 43 H 2.935417 4.308750 4.267111 5.310957 5.297179 44 H 9.726723 8.140705 10.439250 8.973821 10.097478 45 H 1.085671 3.405790 2.134890 3.876297 3.391298 46 H 3.394696 1.084981 3.876508 2.152126 3.401727 47 H 2.150829 3.876942 1.085325 3.409801 2.157470 48 H 3.876150 2.151111 3.409912 1.085403 2.156651 31 32 33 34 35 31 C 0.000000 32 H 9.782431 0.000000 33 H 8.238517 3.318505 0.000000 34 H 9.845622 2.588724 1.779424 0.000000 35 H 8.206701 3.061841 4.255802 4.713284 0.000000 36 H 9.946344 2.506716 4.733743 4.533299 1.776454 37 H 9.062990 2.488738 4.898484 4.857335 1.774751 38 H 8.563273 4.032635 2.547410 3.469948 3.467138 39 H 10.368961 4.279375 4.505847 4.629422 3.472516 40 H 13.870869 4.519269 6.127369 4.671455 6.490562 41 H 12.856774 5.778035 6.575093 6.176376 5.531535 42 H 11.823806 4.719403 3.650865 2.549098 6.701499 43 H 6.632306 5.176387 4.580216 5.216171 5.924765 44 H 11.079568 6.855809 4.775732 5.182991 7.043048 45 H 4.584760 6.848482 5.916574 7.000827 6.630136 46 H 4.602422 5.547001 4.306954 5.827615 3.809221 47 H 2.670538 8.961708 7.669276 9.029580 8.124832 48 H 2.672841 8.031298 6.531311 8.177511 6.058546 36 37 38 39 40 36 H 0.000000 37 H 1.775349 0.000000 38 H 3.964512 4.810591 0.000000 39 H 3.081045 4.634433 2.417936 0.000000 40 H 5.014531 6.217141 6.009807 4.953521 0.000000 41 H 4.478764 6.250486 4.754023 2.505912 4.300755 42 H 6.201313 7.013174 4.500035 5.240042 4.198620 43 H 6.851346 5.681565 6.554634 8.256320 9.349840 44 H 7.084210 8.241185 3.661006 4.503456 6.693219 45 H 7.965433 6.713876 7.399309 9.219556 11.192564 46 H 5.501354 4.985606 4.180645 5.836427 9.387961 47 H 9.693883 8.522669 8.730106 10.630734 13.272483 48 H 7.810926 7.253065 6.257954 7.893481 11.812473 41 42 43 44 45 41 H 0.000000 42 H 6.007096 0.000000 43 H 10.425085 7.546335 0.000000 44 H 5.448635 4.162935 9.269339 0.000000 45 H 11.588249 9.300331 2.294012 10.228810 0.000000 46 H 8.327656 7.851189 4.769505 7.336128 4.296025 47 H 13.103442 11.190692 4.728536 11.396658 2.463289 48 H 10.347379 10.043458 6.330071 8.910933 4.961635 46 47 48 46 H 0.000000 47 H 4.961812 0.000000 48 H 2.489722 4.303024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864085 0.0632067 0.0604105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8805544415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8261935302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000004 0.000004 0.000003 Rot= 1.000000 -0.000004 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 5 cycles NFock= 5 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 -0.000000575 -0.000001380 -0.000002052 2 9 0.000000655 0.000000266 0.000000655 3 9 -0.000002076 0.000000598 -0.000000048 4 8 0.000000156 -0.000000043 -0.000000859 5 7 -0.000000339 0.000002474 0.000005492 6 7 -0.000002574 -0.000000491 0.000003804 7 7 0.000000042 -0.000001315 -0.000001841 8 7 0.000003729 0.000000028 0.000001182 9 7 -0.000003343 -0.000003459 -0.000000164 10 6 -0.000001376 -0.000000298 0.000002137 11 6 0.000002267 0.000002624 -0.000001843 12 6 0.000001223 0.000000460 -0.000001962 13 6 -0.000001216 0.000000219 -0.000001157 14 6 -0.000001549 -0.000002036 -0.000000720 15 6 0.000000263 0.000001002 -0.000000001 16 6 0.000000873 -0.000000207 0.000001587 17 6 0.000000138 0.000000968 -0.000000329 18 6 0.000000258 -0.000000539 0.000000641 19 6 -0.000002138 0.000000590 -0.000001217 20 6 -0.000002363 0.000000059 0.000000087 21 6 -0.000000539 -0.000004293 -0.000002288 22 6 0.000001026 -0.000000618 -0.000000871 23 6 0.000003790 0.000001627 0.000001345 24 6 0.000001416 -0.000001900 -0.000000341 25 6 -0.000000006 0.000001001 0.000002028 26 6 0.000002037 0.000001252 -0.000002161 27 6 0.000000609 0.000001023 -0.000002528 28 6 -0.000004293 -0.000002354 0.000000271 29 6 -0.000000121 -0.000001505 0.000001423 30 6 -0.000000780 -0.000001563 -0.000002401 31 6 0.000004103 0.000004799 -0.000000654 32 1 -0.000000150 -0.000000636 0.000001625 33 1 0.000000464 0.000000275 0.000000042 34 1 -0.000001014 -0.000000579 -0.000000122 35 1 -0.000000247 0.000000662 -0.000000032 36 1 -0.000000297 0.000000021 -0.000000696 37 1 -0.000000535 0.000000036 -0.000001318 38 1 0.000001042 0.000001778 0.000000069 39 1 0.000000098 0.000001032 0.000000892 40 1 0.000000732 0.000000222 0.000001057 41 1 -0.000000215 0.000001126 0.000000339 42 1 -0.000000626 0.000000752 0.000001300 43 1 0.000001170 -0.000000731 -0.000000506 44 1 -0.000000220 0.000000685 0.000001268 45 1 0.000000328 -0.000001144 0.000000856 46 1 0.000000107 0.000000288 -0.000000922 47 1 0.000000626 -0.000001136 0.000000215 48 1 -0.000000557 0.000000360 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005492 RMS 0.000001564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003897 RMS 0.000000880 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= -1.59D-09 DEPred=-1.88D-09 R= 8.43D-01 Trust test= 8.43D-01 RLast= 4.27D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00229 0.00364 0.00484 0.00574 0.00751 Eigenvalues --- 0.00958 0.01014 0.01317 0.01507 0.01661 Eigenvalues --- 0.01715 0.01812 0.01861 0.01988 0.02047 Eigenvalues --- 0.02061 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02178 0.02197 0.02201 0.02204 Eigenvalues --- 0.02223 0.02241 0.02243 0.02250 0.02261 Eigenvalues --- 0.02426 0.02455 0.02502 0.02550 0.02713 Eigenvalues --- 0.03547 0.04071 0.04889 0.05251 0.05621 Eigenvalues --- 0.05653 0.05706 0.05876 0.06202 0.06551 Eigenvalues --- 0.06899 0.07910 0.08291 0.09221 0.12677 Eigenvalues --- 0.14648 0.15670 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16043 0.16071 0.16294 0.16515 0.16981 Eigenvalues --- 0.17300 0.19191 0.20413 0.21962 0.22317 Eigenvalues --- 0.22744 0.23015 0.23421 0.23904 0.24116 Eigenvalues --- 0.24385 0.24672 0.24820 0.25000 0.25029 Eigenvalues --- 0.25053 0.25183 0.25854 0.26301 0.27414 Eigenvalues --- 0.27584 0.28910 0.29314 0.29704 0.31430 Eigenvalues --- 0.32266 0.33363 0.34139 0.34252 0.34445 Eigenvalues --- 0.34450 0.34524 0.34760 0.34811 0.35324 Eigenvalues --- 0.35343 0.35387 0.35437 0.35456 0.35553 Eigenvalues --- 0.35595 0.35889 0.35910 0.36032 0.36254 Eigenvalues --- 0.37047 0.41158 0.41542 0.41843 0.42487 Eigenvalues --- 0.42831 0.44147 0.44866 0.45489 0.46108 Eigenvalues --- 0.46514 0.46703 0.46968 0.47399 0.47614 Eigenvalues --- 0.47931 0.48838 0.49017 0.49742 0.52332 Eigenvalues --- 0.52872 0.53669 0.55903 0.56061 0.60301 Eigenvalues --- 0.62001 0.65807 1.26910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.80671209D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29467232D-03 Quartic linear search produced a step of -0.15145. Iteration 1 RMS(Cart)= 0.00006747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 -0.00000 0.00001 0.00001 3.30914 R2 3.23933 0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56145 R4 2.53364 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55184 0.00000 0.00000 -0.00000 -0.00000 2.55184 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44876 -0.00000 0.00000 -0.00001 -0.00001 2.44875 R11 2.59846 -0.00000 -0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55669 -0.00000 -0.00000 0.00000 0.00000 2.55669 R15 2.19782 -0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 -0.00000 0.00001 0.00001 2.94210 R17 2.92824 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89449 0.00000 -0.00000 0.00000 0.00000 2.89450 R19 2.89056 0.00000 0.00000 0.00000 0.00000 2.89056 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 -0.00000 0.00000 0.00000 2.04245 R39 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61884 -0.00000 -0.00000 -0.00000 -0.00000 2.61884 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64927 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05111 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70121 0.00000 -0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86182 0.00000 -0.00000 0.00001 0.00001 1.86183 A3 2.09035 -0.00000 0.00000 -0.00001 -0.00001 2.09034 A4 1.91152 0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26870 0.00000 -0.00000 0.00001 0.00001 2.26871 A6 1.95736 0.00000 -0.00000 0.00001 0.00001 1.95737 A7 1.78954 -0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78921 0.00000 -0.00000 0.00000 0.00000 1.78921 A9 1.87883 -0.00000 -0.00000 0.00001 0.00000 1.87884 A10 1.90015 0.00000 -0.00000 0.00001 0.00001 1.90015 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93709 A12 1.92269 -0.00000 0.00000 -0.00001 -0.00001 1.92268 A13 1.90675 0.00000 0.00000 -0.00000 -0.00000 1.90675 A14 1.91803 -0.00000 -0.00000 -0.00001 -0.00001 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94410 -0.00000 0.00000 -0.00000 -0.00000 1.94410 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92485 0.00000 -0.00000 0.00001 0.00001 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 0.00000 1.91122 A20 1.88500 -0.00000 -0.00000 -0.00000 -0.00000 1.88499 A21 1.91857 -0.00000 -0.00000 0.00001 0.00000 1.91857 A22 1.90295 -0.00000 0.00000 -0.00000 -0.00000 1.90295 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89539 0.00000 -0.00000 0.00001 0.00001 1.89540 A25 1.95501 -0.00000 0.00000 -0.00001 -0.00001 1.95500 A26 1.90762 0.00000 0.00000 0.00000 0.00000 1.90762 A27 2.14471 -0.00000 -0.00000 0.00000 0.00000 2.14471 A28 2.10417 0.00000 0.00000 -0.00000 0.00000 2.10417 A29 2.03429 0.00000 0.00000 -0.00000 -0.00000 2.03429 A30 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A31 1.92879 0.00000 -0.00000 0.00001 0.00000 1.92880 A32 1.92390 0.00000 -0.00000 0.00001 0.00001 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98373 -0.00000 0.00000 -0.00000 -0.00000 1.98373 A37 2.12190 0.00000 0.00000 -0.00000 -0.00000 2.12190 A38 2.17742 -0.00000 -0.00000 0.00001 0.00001 2.17743 A39 2.08187 -0.00000 -0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04544 A41 2.15584 -0.00000 -0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 -0.00000 0.00000 -0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20928 0.00000 -0.00000 0.00001 0.00000 2.20928 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11227 -0.00000 0.00000 -0.00001 -0.00001 2.11227 A50 2.12159 0.00000 -0.00000 0.00001 0.00001 2.12159 A51 2.06770 -0.00000 -0.00000 0.00000 -0.00000 2.06770 A52 2.12347 0.00000 -0.00000 0.00000 0.00000 2.12347 A53 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A54 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14053 A56 2.21420 -0.00000 -0.00000 0.00000 0.00000 2.21420 A57 1.92215 -0.00000 -0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25041 -0.00000 0.00000 -0.00000 -0.00000 2.25041 A60 2.06943 -0.00000 -0.00000 0.00000 0.00000 2.06944 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12733 0.00000 0.00000 -0.00000 0.00000 2.12733 A63 2.12650 -0.00000 -0.00000 -0.00000 -0.00000 2.12650 A64 2.08028 0.00000 -0.00000 0.00000 0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 -0.00000 0.00000 0.00000 2.12197 A68 2.15539 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09831 0.00000 -0.00000 0.00000 0.00000 2.09831 A71 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A72 2.10687 -0.00000 -0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 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0.00000 -0.00000 -0.00207 D118 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13275 0.00000 -0.00000 0.00001 0.00000 3.13276 D120 -0.00581 -0.00000 -0.00000 0.00000 0.00000 -0.00581 D121 0.00350 0.00000 0.00000 -0.00000 0.00000 0.00350 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-7.414073D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745730 -1.671610 2.621755 2 9 0 -3.554200 -0.958731 1.771961 3 9 0 -6.963749 -0.889781 -1.442016 4 8 0 -0.771348 0.245954 -1.229426 5 7 0 -2.102044 1.983048 0.745700 6 7 0 1.547156 -1.082993 0.259971 7 7 0 -1.827113 2.687805 -0.372891 8 7 0 -3.686420 3.488582 0.624342 9 7 0 8.584701 0.992168 -1.721496 10 6 0 -1.491799 -0.228642 -0.118104 11 6 0 -0.879060 -1.600178 0.290980 12 6 0 -1.349107 0.787652 1.042890 13 6 0 -2.971508 -0.419834 -0.464540 14 6 0 -0.803553 -2.548597 -0.906742 15 6 0 0.480118 -1.430860 0.907718 16 6 0 -3.931961 -0.771259 0.483776 17 6 0 -3.423551 -0.236863 -1.772317 18 6 0 2.643303 -0.980206 1.083772 19 6 0 -5.275578 -0.934741 0.187709 20 6 0 -4.761673 -0.391530 -2.121697 21 6 0 -3.218972 2.462716 1.314852 22 6 0 2.395871 -1.261227 2.404897 23 6 0 -5.668749 -0.737797 -1.129795 24 6 0 3.928029 -0.574158 0.501527 25 6 0 -2.805350 3.579469 -0.398353 26 6 0 5.127294 -0.657015 1.224441 27 6 0 3.959573 -0.085893 -0.813385 28 6 0 6.326105 -0.254054 0.657875 29 6 0 5.153752 0.318296 -1.390230 30 6 0 6.345057 0.238139 -0.655534 31 6 0 7.579695 0.653696 -1.243946 32 1 0 -1.545326 -2.022897 1.050807 33 1 0 -0.293480 1.048801 1.149676 34 1 0 -1.717384 0.385078 1.985334 35 1 0 -0.124132 -2.144569 -1.658487 36 1 0 -1.791718 -2.677210 -1.356433 37 1 0 -0.434484 -3.527872 -0.590829 38 1 0 -0.965784 1.200011 -1.302739 39 1 0 -2.690540 0.027700 -2.526480 40 1 0 -5.988697 -1.203400 0.958333 41 1 0 -5.104393 -0.247631 -3.140573 42 1 0 -3.640809 2.041861 2.216574 43 1 0 3.077509 -1.238208 3.243649 44 1 0 -2.874629 4.321649 -1.181301 45 1 0 5.129726 -1.052402 2.235553 46 1 0 3.029768 -0.027966 -1.369523 47 1 0 7.251885 -0.322130 1.220217 48 1 0 5.173432 0.698449 -2.406694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440692 0.000000 3 F 8.749946 4.686089 0.000000 4 O 4.561817 4.266597 6.299279 0.000000 5 N 4.998593 3.437446 6.056023 2.947773 0.000000 6 N 2.562573 5.322160 8.681566 3.059389 4.790950 7 N 5.881490 4.569512 6.350368 2.794804 1.350376 8 N 7.089513 4.594900 5.846433 4.738010 2.188974 9 N 9.349278 12.781359 15.664422 9.398649 11.012511 10 C 3.820409 2.891171 5.668517 1.406886 2.451557 11 C 2.842105 3.124281 6.366426 2.394043 3.813394 12 C 3.595709 2.905827 6.364962 2.406379 1.443679 13 C 4.990994 2.373157 4.136943 2.422608 2.827453 14 C 3.952174 4.155620 6.402046 2.813304 4.995243 15 C 1.751124 4.152776 7.824652 2.990862 4.283525 16 C 5.221339 1.355459 3.593669 3.736209 3.317139 17 C 6.224892 3.619401 3.615024 2.749914 3.607602 18 C 2.538545 6.235631 9.933943 4.302812 5.604773 19 C 6.536338 2.339567 2.346901 4.867278 4.346972 20 C 7.380409 4.115857 2.357828 4.138264 4.575392 21 C 5.875330 3.468087 5.732618 4.168722 1.342216 22 C 1.714178 5.991282 10.126164 5.050859 5.788739 23 C 7.489438 3.597265 1.340748 4.996222 4.862290 24 C 3.978290 7.599056 11.068324 5.074734 6.554442 25 C 7.021756 5.085892 6.193198 3.992514 2.086158 26 C 4.709564 8.703973 12.383759 6.452193 7.711191 27 C 4.964220 7.993913 10.970888 4.760759 6.592000 28 C 6.083328 9.967858 13.469740 7.361097 8.720438 29 C 6.283821 9.351935 12.177683 5.927723 7.744687 30 C 6.763152 10.262578 13.379651 7.139511 8.738517 31 C 8.188637 11.647284 14.626459 8.361004 9.973061 32 H 2.800039 2.384971 6.071032 3.308503 4.055937 33 H 3.263067 3.879397 7.414004 2.555982 2.075312 34 H 3.271380 2.285880 6.395025 3.353956 2.058681 35 H 4.393270 4.993951 6.957134 2.513481 5.170056 36 H 4.824506 3.980748 5.472854 3.098738 5.121842 37 H 3.893496 4.681441 7.093331 3.842271 5.910779 38 H 5.155303 4.562219 6.353125 0.976425 2.469885 39 H 6.418718 4.493946 4.503126 2.326647 3.857055 40 H 6.952604 2.578494 2.609743 5.840176 5.030382 41 H 8.334032 5.200168 2.598971 4.761449 5.393807 42 H 5.761576 3.034589 5.746454 4.830528 2.129490 43 H 2.451894 6.798790 11.086195 6.084804 6.591207 44 H 7.968023 6.088184 6.629318 4.586654 3.127183 45 H 4.444321 8.696796 12.641325 6.965234 7.983240 46 H 4.883512 7.354174 10.030870 3.813547 5.903714 47 H 6.790836 10.838873 14.473906 8.408076 9.645466 48 H 7.106829 9.817278 12.278609 6.077098 8.032455 6 7 8 9 10 6 N 0.000000 7 N 5.099522 0.000000 8 N 6.958619 2.256710 0.000000 9 N 7.599970 10.634839 12.740308 0.000000 10 C 3.179324 2.946696 4.380107 10.276044 0.000000 11 C 2.480920 4.441434 5.821330 10.016640 1.556891 12 C 3.535620 2.417335 3.596281 10.313301 1.549555 13 C 4.624178 3.312923 4.119767 11.709810 1.531702 14 C 3.005836 5.362143 6.863138 10.066784 2.545157 15 C 1.295823 4.891491 6.453003 8.858221 2.527073 16 C 5.492539 4.138766 4.269227 12.831201 2.571203 17 C 5.436364 3.613958 4.437569 12.071090 2.543257 18 C 1.375046 5.963287 7.761864 6.860029 4.371318 19 C 6.824727 5.032794 4.720366 14.123220 3.861228 20 C 6.778775 4.599159 4.873620 13.423877 3.838359 21 C 6.033307 2.199184 1.322011 12.276343 3.504268 22 C 2.313611 6.414403 7.919932 7.772163 4.748236 23 C 7.356622 5.202482 4.986873 14.370237 4.327779 24 C 2.446594 6.672831 8.631383 5.392569 5.466064 25 C 6.412195 1.323880 1.352941 11.754917 4.038027 26 C 3.732165 7.880551 9.758466 4.832391 6.767446 27 C 2.822421 6.432199 8.561842 4.835151 5.497386 28 C 4.866603 8.728802 10.689205 3.509377 7.856361 29 C 4.206461 7.441911 9.605095 3.512157 6.788284 30 C 5.059979 8.536107 10.622334 2.592458 7.869118 31 C 6.455183 9.663560 11.766581 1.163036 9.183575 32 H 3.327505 4.929202 5.928116 10.926743 2.142095 33 H 2.953651 2.712301 4.211953 9.331073 2.162197 34 H 3.973579 3.297851 3.919329 10.965495 2.202724 35 H 2.756924 5.282494 7.045111 9.256719 2.813196 36 H 4.037619 5.454539 6.747618 11.012160 2.760234 37 H 3.260090 6.373504 7.828305 10.151593 3.496613 38 H 3.737518 1.954491 4.043891 9.561920 1.929016 39 H 5.191918 3.529817 4.785098 11.345010 2.702401 40 H 7.569101 5.850847 5.237053 14.979517 4.725565 41 H 7.516956 5.197828 5.490403 13.818183 4.710257 42 H 6.364588 3.226774 2.151810 12.886945 3.901814 43 H 3.356845 7.249018 8.657601 7.743152 5.761873 44 H 7.130189 2.102442 2.147871 11.945438 4.873167 45 H 4.091292 8.318098 10.046938 5.636963 7.075512 46 H 2.442635 5.653139 7.838927 5.658784 4.695837 47 H 5.834803 9.696697 11.598410 3.486754 8.846008 48 H 4.840921 7.556555 9.770824 3.491779 7.107914 11 12 13 14 15 11 C 0.000000 12 C 2.547164 0.000000 13 C 2.518405 2.522410 0.000000 14 C 1.529620 3.902467 3.070375 0.000000 15 C 1.502132 2.878564 3.849544 2.487853 0.000000 16 C 3.169303 3.068215 1.394730 3.857383 4.481210 17 C 3.548275 3.643945 1.395744 3.599683 4.883324 18 C 3.663321 4.366500 5.851272 4.278179 2.216630 19 C 4.447790 4.372087 2.449346 4.878663 5.821734 20 C 4.728269 4.801113 2.439603 4.668593 6.142796 21 C 4.799022 2.525114 3.396553 5.990241 5.385997 22 C 3.912634 4.480829 6.144133 4.781275 2.437300 23 C 5.069855 5.070193 2.796207 5.196045 6.514627 24 C 4.919873 5.476839 6.968552 5.316907 3.575894 25 C 5.569068 3.462957 4.003300 6.466748 6.132171 26 C 6.151195 6.638057 8.276443 6.579892 4.721800 27 C 5.188936 5.691302 6.947885 5.362929 4.108252 28 C 7.339010 7.755144 9.366585 7.651470 5.968489 29 C 6.549949 6.958990 8.211065 6.628901 5.493903 30 C 7.514197 7.898529 9.341723 7.676694 6.294983 31 C 8.887434 9.217975 10.634276 8.980381 7.705778 32 H 1.095417 2.817401 2.626801 2.158376 2.115043 33 H 2.845585 1.092681 3.454623 4.174961 2.608777 34 H 2.741326 1.088988 2.867507 4.219673 3.047606 35 H 2.160254 4.170841 3.536633 1.090858 2.731283 36 H 2.169542 4.237678 2.698726 1.093267 3.441076 37 H 2.165926 4.704181 4.014018 1.093158 2.734885 38 H 3.223124 2.412250 2.710979 3.772956 3.728034 39 H 3.724182 3.888107 2.128574 3.580723 4.896344 40 H 5.168286 5.049479 3.426656 5.672193 6.473011 41 H 5.608777 5.716236 3.426369 5.364855 6.998247 42 H 4.959800 2.863996 3.700848 6.235176 5.545713 43 H 4.950123 5.342507 7.142199 5.831425 3.498590 44 H 6.420120 4.445602 4.796331 7.180878 6.979233 45 H 6.339317 6.839848 8.562747 6.878694 4.850282 46 H 4.528582 5.065521 6.081765 4.611084 3.695219 47 H 8.283065 8.674107 10.361743 8.623874 6.869044 48 H 7.013829 7.379099 8.447637 6.965452 6.127518 16 17 18 19 20 16 C 0.000000 17 C 2.373607 0.000000 18 C 6.605887 6.746593 0.000000 19 C 1.385528 2.785450 7.969546 0.000000 20 C 2.760635 1.391603 8.090441 2.427453 0.000000 21 C 3.414328 4.106116 6.802454 4.128292 4.726153 22 C 6.631156 7.236305 1.373159 7.992099 8.513335 23 C 2.370899 2.388448 8.605164 1.388951 1.388005 24 C 7.862481 7.702588 1.467790 9.216012 9.078854 25 C 4.579982 4.102967 7.257765 5.179149 4.750363 26 C 9.090200 9.070504 2.508876 10.458092 10.443122 27 C 8.026747 7.446668 2.476201 9.327955 8.824128 28 C 10.272572 10.047981 3.777793 11.631141 11.431699 29 C 9.340729 8.603739 3.756215 10.622190 9.967676 30 C 10.389129 9.843705 4.267615 11.710075 11.220765 31 C 11.727478 11.051864 5.697007 13.031915 12.416615 32 H 2.753933 3.832450 4.316584 3.980427 4.803231 33 H 4.122449 4.470830 3.570140 5.448038 5.721992 34 H 2.914815 4.173459 4.657510 4.199301 5.170931 35 H 4.579829 3.812934 4.066254 5.604419 4.979408 36 H 3.405826 2.964984 5.338898 4.190208 3.824996 37 H 4.581052 4.600128 4.332165 5.546769 5.559206 38 H 3.984438 2.885434 4.845028 5.035168 4.196721 39 H 3.352775 1.084464 6.519177 3.869824 2.151557 40 H 2.154557 3.869188 8.635796 1.083780 3.413401 41 H 3.845086 2.167365 8.854860 3.402776 1.084561 42 H 3.316776 4.599025 7.064431 3.955872 5.098855 43 H 7.547689 8.272025 2.218146 8.899715 9.537116 44 H 5.461514 4.629324 7.980464 5.938718 5.163267 45 H 9.233739 9.480859 2.741189 10.605558 10.828766 46 H 7.242435 6.469251 2.659845 8.498586 7.836102 47 H 11.217062 11.087266 4.657329 12.584860 12.469916 48 H 9.665559 8.670950 4.626315 10.889446 9.998780 21 22 23 24 25 21 C 0.000000 22 C 6.825131 0.000000 23 C 4.713915 8.820778 0.000000 24 C 7.807927 2.538186 9.735818 0.000000 25 C 2.086454 7.638275 5.231906 7.962462 0.000000 26 C 8.910727 3.036318 11.050046 1.402749 9.138277 27 C 7.909255 3.766154 9.655552 1.402994 7.705278 28 C 9.945901 4.417378 12.136981 2.424393 9.959668 29 C 9.056407 4.950131 10.877026 2.424380 8.658312 30 C 10.015079 5.216360 12.062707 2.800114 9.744771 31 C 11.244163 6.622162 13.321808 4.229535 10.822400 32 H 4.794949 4.236359 4.838298 5.688424 5.922350 33 H 3.253451 3.760906 6.105853 4.568942 3.887180 34 H 2.649697 4.450305 5.155402 5.915446 4.131558 35 H 6.296496 4.862283 5.744676 4.853026 6.445268 36 H 5.965874 5.804181 4.340974 6.371056 6.410257 37 H 6.875474 4.703505 5.955883 5.380445 7.494821 38 H 3.677371 5.577185 5.089488 5.509307 3.140658 39 H 4.578687 7.200791 3.377343 7.303186 4.142121 40 H 4.608567 8.508635 2.163199 9.947164 5.903400 41 H 5.545413 9.382622 2.145225 9.744546 5.239472 42 H 1.080819 6.883848 4.799711 8.189765 3.146439 43 H 7.553990 1.081048 9.791550 2.946791 8.431027 44 H 3.131291 8.473930 5.779944 8.548509 1.081036 45 H 9.105191 2.747044 11.315106 2.163247 9.558092 46 H 7.242659 4.021070 8.730723 2.146166 6.928590 47 H 10.835275 5.085887 13.139183 3.409993 10.908264 48 H 9.348529 5.891229 11.011184 3.410030 8.717492 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385829 2.791659 0.000000 29 C 2.790777 1.386428 2.428319 0.000000 30 C 2.412167 2.412559 1.402732 1.401930 0.000000 31 C 3.718221 3.719900 2.452024 2.453384 1.429423 32 H 6.813197 6.126264 8.077291 7.504499 8.383437 33 H 5.683325 4.819709 6.764481 6.054510 6.927201 34 H 6.965238 6.346848 8.177307 7.655809 8.485206 35 H 6.172647 4.650698 7.109511 5.830414 6.966607 36 H 7.656032 6.331444 8.707938 7.563978 8.671656 37 H 6.516932 5.586098 7.614638 6.830844 7.755591 38 H 6.852795 5.113919 7.689602 6.183349 7.402194 39 H 8.698090 6.868159 9.566577 7.931483 9.229665 40 H 11.132593 10.166410 12.354994 11.488494 12.522144 41 H 11.131414 9.359351 12.045105 10.421781 11.726095 42 H 9.227562 8.454218 10.346021 9.660436 10.546086 43 H 2.935406 4.308758 4.267102 5.310963 5.297178 44 H 9.726534 8.140523 10.439020 8.973594 10.097232 45 H 1.085673 3.405792 2.134888 3.876299 3.391299 46 H 3.394697 1.084981 3.876506 2.152124 3.401725 47 H 2.150826 3.876940 1.085326 3.409801 2.157472 48 H 3.876151 2.151111 3.409912 1.085404 2.156652 31 32 33 34 35 31 C 0.000000 32 H 9.782436 0.000000 33 H 8.238472 3.318467 0.000000 34 H 9.845612 2.588685 1.779426 0.000000 35 H 8.206771 3.061841 4.255828 4.713279 0.000000 36 H 9.946405 2.506718 4.733757 4.533270 1.776453 37 H 9.063064 2.488752 4.898487 4.857327 1.774750 38 H 8.563127 4.032640 2.547390 3.469934 3.467154 39 H 10.368919 4.279422 4.505848 4.629387 3.472552 40 H 13.870837 4.519256 6.127359 4.671414 6.490506 41 H 12.856737 5.778079 6.575094 6.176332 5.531542 42 H 11.823786 4.719356 3.650898 2.549111 6.701441 43 H 6.632307 5.176379 4.580251 5.216264 5.924773 44 H 11.079292 6.855845 4.775701 5.182990 7.043076 45 H 4.584761 6.848490 5.916531 7.000848 6.630189 46 H 4.602420 5.547002 4.306943 5.827617 3.809277 47 H 2.670543 8.961709 7.669222 9.029581 8.124891 48 H 2.672842 8.031298 6.531281 8.177497 6.058610 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964580 4.810611 0.000000 39 H 3.081141 4.634504 2.417982 0.000000 40 H 5.014468 6.217102 6.009866 4.953521 0.000000 41 H 4.478820 6.250539 4.754092 2.505914 4.300758 42 H 6.201221 7.013127 4.500004 5.239888 4.198508 43 H 6.851340 5.681538 6.554600 8.256350 9.349865 44 H 7.084306 8.241234 3.661018 4.503486 6.693401 45 H 7.965473 6.713927 7.399198 9.219552 11.192561 46 H 5.501399 4.985653 4.180529 5.836400 9.387932 47 H 9.693931 8.522730 8.729967 10.630707 13.272462 48 H 7.810982 7.253128 6.257816 7.893434 11.812433 41 42 43 44 45 41 H 0.000000 42 H 6.006903 0.000000 43 H 10.425117 7.546491 0.000000 44 H 5.448753 4.162935 9.269312 0.000000 45 H 11.588252 9.300382 2.293987 10.228637 0.000000 46 H 8.327632 7.851170 4.769520 7.335972 4.296029 47 H 13.103422 11.190709 4.728519 11.396415 2.463283 48 H 10.347335 10.043416 6.330080 8.910693 4.961637 46 47 48 46 H 0.000000 47 H 4.961811 0.000000 48 H 2.489719 4.303026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632074 0.0604106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8797765045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8254157269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000006 -0.000004 -0.000005 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3238 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 -0.000000997 -0.000000222 -0.000002166 2 9 -0.000000131 0.000000029 -0.000000173 3 9 -0.000001627 0.000000664 0.000000334 4 8 -0.000000165 0.000000208 -0.000000969 5 7 -0.000000550 -0.000001180 0.000002038 6 7 0.000000296 -0.000000037 0.000001453 7 7 0.000001987 0.000001684 0.000000789 8 7 0.000001491 -0.000000913 -0.000000493 9 7 -0.000001675 -0.000000884 0.000000315 10 6 -0.000000944 -0.000001985 0.000003378 11 6 0.000000333 0.000003004 -0.000002886 12 6 0.000000110 -0.000000164 -0.000000837 13 6 0.000000093 0.000001301 -0.000003266 14 6 -0.000000826 -0.000001484 -0.000000810 15 6 0.000000588 -0.000000594 0.000002450 16 6 -0.000000438 -0.000000243 0.000003050 17 6 0.000000863 0.000000855 0.000000836 18 6 -0.000001901 -0.000000071 -0.000000945 19 6 -0.000000441 0.000000495 0.000000197 20 6 -0.000002568 0.000000382 0.000000657 21 6 0.000002474 -0.000001363 0.000001459 22 6 0.000001341 -0.000001640 -0.000000079 23 6 0.000003160 0.000001421 -0.000000436 24 6 0.000000648 -0.000000594 -0.000000493 25 6 -0.000001801 0.000000844 0.000000612 26 6 0.000001965 0.000000286 -0.000001175 27 6 -0.000000252 0.000000138 -0.000002325 28 6 -0.000002805 -0.000001744 0.000000556 29 6 0.000000260 -0.000000922 0.000001181 30 6 0.000000261 0.000000156 -0.000001538 31 6 0.000001506 0.000000078 -0.000001830 32 1 -0.000000035 -0.000000583 0.000000782 33 1 -0.000000253 0.000000253 -0.000000199 34 1 -0.000000456 -0.000000668 0.000000135 35 1 -0.000000049 0.000000691 -0.000000263 36 1 -0.000000149 0.000000429 -0.000000177 37 1 -0.000000529 0.000000326 -0.000000828 38 1 0.000000172 0.000000812 0.000000152 39 1 0.000000230 0.000000725 0.000000640 40 1 0.000000301 0.000000210 0.000000751 41 1 -0.000000211 0.000001086 0.000000372 42 1 -0.000000248 0.000001027 0.000001112 43 1 0.000000592 -0.000000904 -0.000000581 44 1 0.000000043 0.000000720 0.000001026 45 1 0.000000242 -0.000000969 -0.000000160 46 1 0.000000111 0.000000074 -0.000000427 47 1 0.000000528 -0.000000963 -0.000000234 48 1 -0.000000543 0.000000232 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002134 RMS 0.000000546 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= -7.72D-10 DEPred=-7.41D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.42D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00258 0.00362 0.00384 0.00546 0.00740 Eigenvalues --- 0.00949 0.01007 0.01319 0.01507 0.01701 Eigenvalues --- 0.01766 0.01818 0.01860 0.01993 0.02048 Eigenvalues --- 0.02061 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02178 0.02197 0.02201 0.02204 Eigenvalues --- 0.02223 0.02237 0.02243 0.02251 0.02263 Eigenvalues --- 0.02429 0.02501 0.02530 0.02549 0.02789 Eigenvalues --- 0.03998 0.04528 0.04915 0.05192 0.05628 Eigenvalues --- 0.05650 0.05705 0.05883 0.06387 0.06655 Eigenvalues --- 0.07172 0.07937 0.08341 0.09223 0.12615 Eigenvalues --- 0.14641 0.15752 0.15957 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16063 0.16098 0.16234 0.16435 0.16966 Eigenvalues --- 0.17219 0.19204 0.20370 0.21984 0.22355 Eigenvalues --- 0.22723 0.23285 0.23445 0.23938 0.24101 Eigenvalues --- 0.24549 0.24736 0.24913 0.24948 0.25008 Eigenvalues --- 0.25165 0.25281 0.25844 0.25980 0.27579 Eigenvalues --- 0.27761 0.29180 0.29370 0.30057 0.31587 Eigenvalues --- 0.32361 0.33267 0.34098 0.34278 0.34451 Eigenvalues --- 0.34480 0.34593 0.34731 0.34866 0.35331 Eigenvalues --- 0.35342 0.35391 0.35411 0.35450 0.35478 Eigenvalues --- 0.35555 0.35891 0.35911 0.36102 0.36144 Eigenvalues --- 0.37018 0.41122 0.41543 0.41899 0.42463 Eigenvalues --- 0.42876 0.44132 0.45009 0.45410 0.46079 Eigenvalues --- 0.46481 0.46979 0.47347 0.47489 0.47615 Eigenvalues --- 0.47934 0.48591 0.49515 0.49871 0.52167 Eigenvalues --- 0.53110 0.53612 0.55422 0.56205 0.60831 Eigenvalues --- 0.62699 0.65079 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.55141028D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57859897D-03 Quartic linear search produced a step of 0.02832. Iteration 1 RMS(Cart)= 0.00005721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 0.00000 -0.00000 -0.00000 3.30914 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56145 -0.00000 0.00000 0.00000 0.00000 2.56145 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55184 0.00000 -0.00000 0.00000 0.00000 2.55184 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 -0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55669 -0.00000 0.00000 -0.00000 -0.00000 2.55669 R15 2.19782 -0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94210 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0.00001 0.00001 1.86184 A3 2.09034 0.00000 -0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78921 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A10 1.90015 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93709 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90675 0.00000 -0.00000 0.00001 0.00000 1.90676 A14 1.91802 -0.00000 -0.00000 -0.00001 -0.00001 1.91801 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94410 0.00000 -0.00000 0.00000 0.00000 1.94410 A17 1.85755 0.00000 -0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88499 -0.00000 -0.00000 -0.00001 -0.00001 1.88499 A21 1.91857 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.700026D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745733 -1.671718 2.621736 2 9 0 -3.554171 -0.958748 1.771974 3 9 0 -6.963776 -0.889705 -1.441943 4 8 0 -0.771357 0.245913 -1.229459 5 7 0 -2.102000 1.983036 0.745666 6 7 0 1.547145 -1.082997 0.259975 7 7 0 -1.827043 2.687789 -0.372921 8 7 0 -3.686364 3.488576 0.624274 9 7 0 8.584661 0.992291 -1.721458 10 6 0 -1.491795 -0.228666 -0.118120 11 6 0 -0.879066 -1.600205 0.290968 12 6 0 -1.349080 0.787632 1.042864 13 6 0 -2.971511 -0.419838 -0.464534 14 6 0 -0.803570 -2.548629 -0.906752 15 6 0 0.480112 -1.430897 0.907710 16 6 0 -3.931951 -0.771257 0.483797 17 6 0 -3.423575 -0.236840 -1.772300 18 6 0 2.643296 -0.980242 1.083773 19 6 0 -5.275577 -0.934713 0.187752 20 6 0 -4.761706 -0.391479 -2.121658 21 6 0 -3.218928 2.462718 1.314803 22 6 0 2.395875 -1.261333 2.404886 23 6 0 -5.668768 -0.737745 -1.129742 24 6 0 3.928016 -0.574162 0.501535 25 6 0 -2.805282 3.579450 -0.398411 26 6 0 5.127275 -0.656961 1.224466 27 6 0 3.959562 -0.085920 -0.813388 28 6 0 6.326077 -0.253972 0.657909 29 6 0 5.153735 0.318297 -1.390224 30 6 0 6.345032 0.238196 -0.655511 31 6 0 7.579664 0.653787 -1.243914 32 1 0 -1.545333 -2.022918 1.050799 33 1 0 -0.293451 1.048770 1.149646 34 1 0 -1.717366 0.385067 1.985309 35 1 0 -0.124148 -2.144606 -1.658498 36 1 0 -1.791736 -2.677237 -1.356440 37 1 0 -0.434505 -3.527907 -0.590841 38 1 0 -0.965751 1.199980 -1.302759 39 1 0 -2.690571 0.027726 -2.526470 40 1 0 -5.988683 -1.203372 0.958389 41 1 0 -5.104444 -0.247559 -3.140525 42 1 0 -3.640785 2.041877 2.216524 43 1 0 3.077521 -1.238358 3.243633 44 1 0 -2.874550 4.321625 -1.181365 45 1 0 5.129708 -1.052320 2.235590 46 1 0 3.029763 -0.028033 -1.369542 47 1 0 7.251851 -0.322003 1.220269 48 1 0 5.173413 0.698432 -2.406695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440675 0.000000 3 F 8.749946 4.686090 0.000000 4 O 4.561860 4.266598 6.299273 0.000000 5 N 4.998645 3.437470 6.056000 2.947766 0.000000 6 N 2.562570 5.322123 8.681570 3.059390 4.790899 7 N 5.881535 4.569548 6.350377 2.794796 1.350376 8 N 7.089568 4.594930 5.846369 4.737980 2.188972 9 N 9.349281 12.781308 15.664416 9.398628 11.012402 10 C 3.820437 2.891170 5.668515 1.406887 2.451551 11 C 2.842105 3.124265 6.366435 2.394045 3.813389 12 C 3.595759 2.905833 6.364946 2.406382 1.443678 13 C 4.991009 2.373159 4.136941 2.422605 2.827443 14 C 3.952156 4.155611 6.402078 2.813298 4.995238 15 C 1.751124 4.152748 7.824656 2.990879 4.283515 16 C 5.221336 1.355460 3.593670 3.736206 3.317141 17 C 6.224914 3.619403 3.615024 2.749906 3.607570 18 C 2.538546 6.235597 9.933946 4.302831 5.604745 19 C 6.536331 2.339567 2.346902 4.867274 4.346966 20 C 7.380425 4.115859 2.357828 4.138258 4.575359 21 C 5.875387 3.468115 5.732562 4.168704 1.342215 22 C 1.714179 5.991258 10.126167 5.050901 5.788766 23 C 7.489440 3.597265 1.340749 4.996214 4.862266 24 C 3.978292 7.599016 11.068325 5.074738 6.554385 25 C 7.021806 5.085926 6.193172 3.992488 2.086158 26 C 4.709565 8.703926 12.383756 6.452192 7.711112 27 C 4.964225 7.993879 10.970892 4.760758 6.591947 28 C 6.083327 9.967806 13.469735 7.361088 8.720344 29 C 6.283826 9.351896 12.177685 5.927714 7.744616 30 C 6.763155 10.262532 13.379649 7.139500 8.738428 31 C 8.188641 11.647237 14.626457 8.360988 9.972961 32 H 2.800029 2.384949 6.071035 3.308505 4.055940 33 H 3.263129 3.879396 7.413991 2.555996 2.075308 34 H 3.271431 2.285871 6.394992 3.353957 2.058680 35 H 4.393258 4.993942 6.957169 2.513471 5.170042 36 H 4.824490 3.980748 5.472895 3.098726 5.121841 37 H 3.893462 4.681430 7.093368 3.842268 5.910777 38 H 5.155336 4.562237 6.353146 0.976425 2.469876 39 H 6.418748 4.493946 4.503128 2.326634 3.857011 40 H 6.952584 2.578490 2.609748 5.840170 5.030382 41 H 8.334053 5.200171 2.598971 4.761442 5.393765 42 H 5.761643 3.034614 5.746375 4.830517 2.129493 43 H 2.451895 6.798771 11.086200 6.084855 6.591255 44 H 7.968073 6.088221 6.629301 4.586628 3.127184 45 H 4.444323 8.696749 12.641324 6.965238 7.983161 46 H 4.883522 7.354150 10.030880 3.813553 5.903685 47 H 6.790833 10.838816 14.473898 8.408065 9.645361 48 H 7.106833 9.817242 12.278611 6.077084 8.032386 6 7 8 9 10 6 N 0.000000 7 N 5.099464 0.000000 8 N 6.958564 2.256708 0.000000 9 N 7.599969 10.634700 12.740170 0.000000 10 C 3.179307 2.946697 4.380088 10.276010 0.000000 11 C 2.480919 4.441430 5.821316 10.016636 1.556891 12 C 3.535574 2.417332 3.596278 10.313223 1.549552 13 C 4.624170 3.312936 4.119735 11.709785 1.531702 14 C 3.005859 5.362140 6.863119 10.066813 2.545157 15 C 1.295821 4.891478 6.452990 8.858220 2.527074 16 C 5.492520 4.138792 4.269218 12.831166 2.571200 17 C 5.436375 3.613948 4.437493 12.071084 2.543256 18 C 1.375045 5.963249 7.761834 6.860030 4.371315 19 C 6.824715 5.032818 4.720343 14.123194 3.861226 20 C 6.778788 4.599154 4.873534 13.423878 3.838358 21 C 6.033259 2.199185 1.322011 12.276227 3.504255 22 C 2.313609 6.414422 7.919965 7.772168 4.748256 23 C 7.356623 5.202490 4.986811 14.370225 4.327775 24 C 2.446592 6.672758 8.631320 5.392569 5.466049 25 C 6.412137 1.323881 1.352940 11.754771 4.038014 26 C 3.732168 7.880453 9.758378 4.832392 6.767426 27 C 2.822415 6.432128 8.561780 4.835149 5.497369 28 C 4.866604 8.728685 10.689096 3.509381 7.856335 29 C 4.206457 7.441818 9.605010 3.512155 6.788261 30 C 5.059979 8.535993 10.622228 2.592458 7.869092 31 C 6.455183 9.663433 11.766459 1.163035 9.183545 32 H 3.327502 4.929209 5.928112 10.926740 2.142097 33 H 2.953597 2.712287 4.211951 9.330985 2.162199 34 H 3.973540 3.297849 3.919330 10.965427 2.202718 35 H 2.756950 5.282480 7.045082 9.256750 2.813192 36 H 4.037639 5.454544 6.747599 11.012188 2.760236 37 H 3.260124 6.373502 7.828290 10.151642 3.496615 38 H 3.737482 1.954481 4.043867 9.561841 1.929021 39 H 5.191938 3.529786 4.785006 11.345011 2.702397 40 H 7.569079 5.850877 5.237049 14.979481 4.725560 41 H 7.516980 5.197812 5.490298 13.818196 4.710257 42 H 6.364553 3.226776 2.151808 12.886848 3.901805 43 H 3.356844 7.249058 8.657660 7.743159 5.761901 44 H 7.130132 2.102444 2.147869 11.945278 4.873156 45 H 4.091303 8.318001 10.046851 5.636963 7.075498 46 H 2.442628 5.653097 7.838890 5.658780 4.695828 47 H 5.834805 9.696567 11.598287 3.486761 8.845979 48 H 4.840913 7.556465 9.770738 3.491778 7.107889 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518408 2.522402 0.000000 14 C 1.529621 3.902464 3.070388 0.000000 15 C 1.502132 2.878556 3.849546 2.487858 0.000000 16 C 3.169298 3.068210 1.394730 3.857389 4.481198 17 C 3.548291 3.643929 1.395744 3.599718 4.883339 18 C 3.663322 4.366477 5.851271 4.278191 2.216631 19 C 4.447791 4.372078 2.449345 4.878679 5.821726 20 C 4.728285 4.801095 2.439602 4.668633 6.142810 21 C 4.799014 2.525113 3.396525 5.990231 5.385988 22 C 3.912636 4.480854 6.144145 4.781268 2.437301 23 C 5.069862 5.070176 2.796204 5.196073 6.514629 24 C 4.919872 5.476793 6.968543 5.316926 3.575894 25 C 5.569056 3.462953 4.003287 6.466732 6.132157 26 C 6.151199 6.637997 8.276430 6.579925 4.721804 27 C 5.188928 5.691260 6.947876 5.362935 4.108249 28 C 7.339011 7.755074 9.366566 7.651502 5.968489 29 C 6.549942 6.958937 8.211052 6.628913 5.493899 30 C 7.514195 7.898463 9.341705 7.676719 6.294983 31 C 8.887432 9.217903 10.634256 8.980409 7.705779 32 H 1.095418 2.817404 2.626802 2.158377 2.115039 33 H 2.845583 1.092680 3.454620 4.174959 2.608770 34 H 2.741322 1.088988 2.867488 4.219670 3.047598 35 H 2.160253 4.170831 3.536645 1.090859 2.731288 36 H 2.169543 4.237679 2.698744 1.093267 3.441080 37 H 2.165930 4.704180 4.014032 1.093158 2.734891 38 H 3.223123 2.412244 2.710998 3.772956 3.728030 39 H 3.724200 3.888084 2.128573 3.580763 4.896366 40 H 5.168279 5.049469 3.426654 5.672201 6.472993 41 H 5.608798 5.716215 3.426369 5.364903 6.998268 42 H 4.959801 2.864004 3.700816 6.235174 5.545714 43 H 4.950125 5.342547 7.142217 5.831412 3.498591 44 H 6.420109 4.445600 4.796323 7.180861 6.979219 45 H 6.339330 6.839790 8.562737 6.878739 4.850292 46 H 4.528571 5.065499 6.081763 4.611076 3.695216 47 H 8.283067 8.674029 10.361721 8.623914 6.869045 48 H 7.013816 7.379047 8.447622 6.965455 6.127511 16 17 18 19 20 16 C 0.000000 17 C 2.373609 0.000000 18 C 6.605870 6.746608 0.000000 19 C 1.385529 2.785452 7.969534 0.000000 20 C 2.760637 1.391604 8.090457 2.427455 0.000000 21 C 3.414318 4.106056 6.802428 4.128267 4.726084 22 C 6.631149 7.236329 1.373159 7.992092 8.513355 23 C 2.370898 2.388447 8.605164 1.388951 1.388005 24 C 7.862458 7.702597 1.467790 9.215996 9.078865 25 C 4.579992 4.102916 7.257731 5.179152 4.750311 26 C 9.090172 9.070509 2.508875 10.458071 10.443130 27 C 8.026727 7.446677 2.476204 9.327943 8.824140 28 C 10.272539 10.047981 3.777791 11.631115 11.431704 29 C 9.340705 8.603743 3.756217 10.622174 9.967685 30 C 10.389100 9.843706 4.267616 11.710053 11.220771 31 C 11.727447 11.051863 5.697009 13.031892 12.416619 32 H 2.753924 3.832461 4.316581 3.980422 4.803242 33 H 4.122444 4.470821 3.570113 5.448030 5.721980 34 H 2.914793 4.173433 4.657489 4.199274 5.170901 35 H 4.579835 3.812970 4.066269 5.604436 4.979450 36 H 3.405841 2.965025 5.338909 4.190234 3.825045 37 H 4.581058 4.600164 4.332180 5.546786 5.559249 38 H 3.984458 2.885449 4.845010 5.035190 4.196739 39 H 3.352776 1.084464 6.519202 3.869825 2.151560 40 H 2.154554 3.869189 8.635772 1.083780 3.413404 41 H 3.845088 2.167366 8.854885 3.402777 1.084561 42 H 3.316752 4.598961 7.064418 3.955825 5.098775 43 H 7.547687 8.272053 2.218145 8.899710 9.537139 44 H 5.461530 4.629280 7.980430 5.938729 5.163222 45 H 9.233713 9.480867 2.741190 10.605538 10.828777 46 H 7.242424 6.469264 2.659852 8.498582 7.836119 47 H 11.217025 11.087264 4.657326 12.584830 12.469918 48 H 9.665536 8.670951 4.626317 10.889431 9.998787 21 22 23 24 25 21 C 0.000000 22 C 6.825163 0.000000 23 C 4.713860 8.820782 0.000000 24 C 7.807872 2.538189 9.735814 0.000000 25 C 2.086456 7.638304 5.231880 7.962392 0.000000 26 C 8.910649 3.036314 11.050038 1.402750 9.138181 27 C 7.909202 3.766165 9.655552 1.402995 7.705209 28 C 9.945806 4.417374 12.136970 2.424391 9.959551 29 C 9.056335 4.950139 10.877023 2.424380 8.658219 30 C 10.014987 5.216364 12.062700 2.800115 9.744656 31 C 11.244059 6.622167 13.321799 4.229537 10.822268 32 H 4.794950 4.236352 4.838300 5.688421 5.922348 33 H 3.253451 3.760940 6.105840 4.568888 3.887174 34 H 2.649699 4.450328 5.155369 5.915407 4.131558 35 H 6.296477 4.862281 5.744706 4.853047 6.445240 36 H 5.965866 5.804175 4.341013 6.371072 6.410244 37 H 6.875469 4.703486 5.955915 5.380472 7.494807 38 H 3.677356 5.577205 5.089507 5.509266 3.140636 39 H 4.578617 7.200824 3.377344 7.303203 4.142045 40 H 4.608555 8.508614 2.163202 9.947137 5.903417 41 H 5.545333 9.382648 2.145226 9.744567 5.239402 42 H 1.080819 6.883890 4.799636 8.189725 3.146439 43 H 7.554046 1.081048 9.791556 2.946795 8.431080 44 H 3.131292 8.473960 5.779926 8.548438 1.081036 45 H 9.105113 2.747033 11.315100 2.163249 9.557998 46 H 7.242630 4.021087 8.730729 2.146169 6.928548 47 H 10.835166 5.085879 13.139169 3.409991 10.908134 48 H 9.348457 5.891240 11.011180 3.410030 8.717399 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385826 2.791658 0.000000 29 C 2.790776 1.386427 2.428318 0.000000 30 C 2.412167 2.412559 1.402733 1.401930 0.000000 31 C 3.718222 3.719900 2.452027 2.453384 1.429423 32 H 6.813199 6.126256 8.077291 7.504491 8.383435 33 H 5.683254 4.819662 6.764399 6.054450 6.927126 34 H 6.965185 6.346813 8.177245 7.655763 8.485149 35 H 6.172682 4.650707 7.109546 5.830429 6.966635 36 H 7.656063 6.331450 8.707969 7.563989 8.671680 37 H 6.516983 5.586110 7.614690 6.830865 7.755632 38 H 6.852741 5.113876 7.689535 6.183294 7.402128 39 H 8.698105 6.868175 9.566586 7.931495 9.229675 40 H 11.132559 10.166389 12.354957 11.488469 12.522112 41 H 11.131434 9.359374 12.045122 10.421803 11.726114 42 H 9.227501 8.454180 10.345943 9.660380 10.546013 43 H 2.935396 4.308773 4.267096 5.310976 5.297184 44 H 9.726435 8.140451 10.438897 8.973495 10.097109 45 H 1.085673 3.405795 2.134886 3.876299 3.391299 46 H 3.394699 1.084981 3.876505 2.152122 3.401724 47 H 2.150823 3.876940 1.085326 3.409802 2.157474 48 H 3.876151 2.151109 3.409913 1.085404 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782434 0.000000 33 H 8.238390 3.318471 0.000000 34 H 9.845550 2.588686 1.779429 0.000000 35 H 8.206801 3.061841 4.255818 4.713271 0.000000 36 H 9.946433 2.506721 4.733757 4.533269 1.776454 37 H 9.063110 2.488757 4.898486 4.857329 1.774750 38 H 8.563055 4.032645 2.547380 3.469929 3.467146 39 H 10.368926 4.279435 4.505835 4.629360 3.472597 40 H 13.870804 4.519243 6.127348 4.671387 6.490516 41 H 12.856755 5.778094 6.575081 6.176301 5.531594 42 H 11.823700 4.719364 3.650909 2.549122 6.701431 43 H 6.632314 5.176372 4.580303 5.216303 5.924766 44 H 11.079149 6.855844 4.775695 5.182991 7.043047 45 H 4.584761 6.848501 5.916461 7.000796 6.630235 46 H 4.602419 5.546991 4.306920 5.827599 3.809268 47 H 2.670548 8.961711 7.669132 9.029511 8.124933 48 H 2.672844 8.031286 6.531225 8.177452 6.058614 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964587 4.810610 0.000000 39 H 3.081184 4.634546 2.417986 0.000000 40 H 5.014486 6.217111 6.009887 4.953523 0.000000 41 H 4.478875 6.250592 4.754107 2.505918 4.300762 42 H 6.201217 7.013132 4.499995 5.239819 4.198472 43 H 6.851329 5.681509 6.554633 8.256388 9.349845 44 H 7.084293 8.241219 3.660999 4.503413 6.693426 45 H 7.965515 6.713994 7.399148 9.219571 11.192528 46 H 5.501391 4.985644 4.180503 5.836421 9.387920 47 H 9.693969 8.522793 8.729896 10.630716 13.272420 48 H 7.810985 7.253138 6.257760 7.893442 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006812 0.000000 43 H 10.425147 7.546557 0.000000 44 H 5.448686 4.162933 9.269367 0.000000 45 H 11.588275 9.300321 2.293956 10.228539 0.000000 46 H 8.327658 7.851153 4.769543 7.335929 4.296034 47 H 13.103438 11.190619 4.728503 11.396277 2.463276 48 H 10.347354 10.043360 6.330097 8.910593 4.961638 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489714 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632080 0.0604107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8818750371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8275142404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000001 -0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000503 -0.000000920 -0.000001892 2 9 -0.000000236 0.000000002 -0.000000457 3 9 -0.000000661 0.000000801 0.000000666 4 8 0.000000990 0.000000098 -0.000000460 5 7 0.000001645 0.000000775 0.000002459 6 7 0.000001160 0.000000465 -0.000000232 7 7 -0.000000037 0.000000277 -0.000000407 8 7 0.000000769 -0.000000131 -0.000000171 9 7 0.000000086 -0.000000553 -0.000000511 10 6 -0.000000274 -0.000001891 0.000001738 11 6 -0.000000803 0.000002111 -0.000001756 12 6 0.000000148 0.000000194 0.000000456 13 6 -0.000000081 0.000000895 -0.000002648 14 6 -0.000000051 -0.000000604 -0.000000788 15 6 0.000000016 -0.000000869 0.000002355 16 6 -0.000001094 -0.000000391 0.000002166 17 6 0.000000419 0.000000704 0.000001082 18 6 -0.000001540 -0.000000823 -0.000001711 19 6 0.000000670 0.000000472 0.000001052 20 6 -0.000001555 0.000000543 0.000001012 21 6 0.000000417 -0.000001569 0.000000436 22 6 0.000000929 -0.000000497 0.000000335 23 6 0.000001071 0.000001106 -0.000001154 24 6 0.000000139 -0.000000360 -0.000000720 25 6 -0.000000755 0.000001693 0.000001834 26 6 0.000000786 -0.000000338 -0.000000486 27 6 -0.000000584 -0.000000380 -0.000001139 28 6 -0.000000632 -0.000001100 0.000000096 29 6 0.000000319 -0.000000376 0.000000459 30 6 0.000000687 -0.000000150 -0.000001325 31 6 -0.000000714 -0.000000310 -0.000000691 32 1 0.000000084 -0.000000239 -0.000000124 33 1 0.000000016 -0.000000333 0.000000001 34 1 0.000000131 -0.000000374 0.000000175 35 1 -0.000000251 0.000000468 -0.000000275 36 1 -0.000000274 0.000000638 -0.000000086 37 1 -0.000000514 0.000000327 -0.000000455 38 1 -0.000000402 0.000000332 0.000000433 39 1 -0.000000014 0.000000541 0.000000513 40 1 -0.000000135 0.000000266 0.000000347 41 1 -0.000000310 0.000001028 0.000000465 42 1 0.000000239 0.000000606 0.000000977 43 1 0.000000166 -0.000000904 -0.000000500 44 1 0.000000405 0.000000470 0.000001029 45 1 0.000000111 -0.000000787 -0.000000782 46 1 0.000000016 -0.000000066 -0.000000035 47 1 0.000000282 -0.000000851 -0.000000775 48 1 -0.000000283 0.000000003 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001560 RMS 0.000000345 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= -3.93D-10 DEPred=-2.70D-10 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.35D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00322 0.00371 0.00532 0.00729 Eigenvalues --- 0.00936 0.01002 0.01318 0.01505 0.01672 Eigenvalues --- 0.01749 0.01831 0.01881 0.02020 0.02049 Eigenvalues --- 0.02061 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02180 0.02197 0.02201 0.02204 Eigenvalues --- 0.02223 0.02243 0.02246 0.02252 0.02264 Eigenvalues --- 0.02435 0.02509 0.02512 0.02660 0.02840 Eigenvalues --- 0.04004 0.04814 0.05066 0.05186 0.05627 Eigenvalues --- 0.05661 0.05706 0.05883 0.06379 0.06646 Eigenvalues --- 0.07219 0.07920 0.08329 0.09233 0.12624 Eigenvalues --- 0.14692 0.15585 0.15889 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16073 0.16194 0.16757 0.16973 Eigenvalues --- 0.17550 0.19202 0.20339 0.21965 0.22346 Eigenvalues --- 0.22673 0.22983 0.23467 0.23874 0.24044 Eigenvalues --- 0.24387 0.24691 0.24774 0.24957 0.25008 Eigenvalues --- 0.25104 0.25200 0.25879 0.26126 0.27632 Eigenvalues --- 0.27816 0.28914 0.29438 0.30152 0.32033 Eigenvalues --- 0.32495 0.32999 0.34260 0.34424 0.34451 Eigenvalues --- 0.34516 0.34548 0.34735 0.34843 0.35336 Eigenvalues --- 0.35346 0.35373 0.35451 0.35475 0.35527 Eigenvalues --- 0.35576 0.35891 0.35933 0.36018 0.36294 Eigenvalues --- 0.37029 0.41183 0.41540 0.42416 0.42503 Eigenvalues --- 0.43017 0.44404 0.44858 0.45359 0.45856 Eigenvalues --- 0.46461 0.46956 0.47223 0.47407 0.47750 Eigenvalues --- 0.47930 0.48949 0.49319 0.50537 0.52037 Eigenvalues --- 0.52951 0.53634 0.55284 0.56197 0.61235 Eigenvalues --- 0.62621 0.65998 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.11212225D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23252422D-03 Quartic linear search produced a step of 0.10163. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 -0.00000 -0.00000 -0.00000 3.30914 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56145 -0.00000 0.00000 -0.00000 -0.00000 2.56145 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55669 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94210 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 -0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 -0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 R45 2.61997 0.00000 -0.00000 0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 -0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00001 1.90676 A14 1.91801 0.00000 -0.00000 0.00000 0.00000 1.91801 A15 1.93896 0.00000 -0.00000 0.00000 0.00000 1.93896 A16 1.94410 0.00000 0.00000 0.00000 0.00000 1.94410 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88499 -0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 -0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00001 1.95499 A26 1.90762 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14471 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 -0.00000 0.00000 0.00000 2.10417 A29 2.03429 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 0.00000 -0.00000 1.98372 A37 2.12190 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17743 -0.00000 0.00000 -0.00000 -0.00000 2.17743 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04544 0.00000 0.00000 -0.00000 -0.00000 2.04544 A41 2.15584 -0.00000 -0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 -0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 A44 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 -0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 -0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 -0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A55 2.14053 0.00000 0.00000 0.00001 0.00001 2.14054 A56 2.21420 -0.00000 -0.00000 -0.00001 -0.00001 2.21419 A57 1.92215 -0.00000 -0.00000 -0.00000 -0.00000 1.92215 A58 2.11055 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25041 0.00000 -0.00000 0.00000 0.00000 2.25041 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 -0.00000 0.00000 0.00000 2.08642 A62 2.12733 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 -0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12198 A68 2.15538 0.00000 -0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09831 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 -0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 -0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 -0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 -0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09118 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10292 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 -0.00000 0.00000 0.00000 2.09626 A84 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 A85 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 -0.00000 0.00001 0.00001 0.00529 D2 -3.11968 0.00000 -0.00000 0.00001 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84073 D6 -0.75671 -0.00000 0.00000 -0.00000 0.00000 -0.75671 D7 1.35658 -0.00000 0.00000 -0.00000 0.00000 1.35659 D8 3.00341 -0.00000 -0.00000 -0.00000 -0.00001 3.00340 D9 0.01531 0.00000 -0.00000 0.00001 0.00001 0.01532 D10 -1.01759 0.00000 -0.00000 0.00000 -0.00000 -1.01759 D11 1.05832 0.00000 -0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 -0.00000 0.00000 0.00000 3.12871 D13 1.93480 -0.00000 -0.00000 -0.00002 -0.00002 1.93478 D14 -2.27248 -0.00000 -0.00000 -0.00002 -0.00002 -2.27250 D15 -0.20210 -0.00000 -0.00000 -0.00001 -0.00002 -0.20211 D16 -0.02280 -0.00000 0.00000 -0.00000 -0.00000 -0.02280 D17 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99029 0.00000 0.00000 0.00001 0.00001 -2.99027 D19 0.15688 0.00000 0.00000 0.00002 0.00002 0.15690 D20 -0.00407 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12588 -0.00000 0.00000 -0.00000 0.00000 -3.12588 D24 -0.00339 -0.00000 0.00000 -0.00001 -0.00001 -0.00340 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 -0.00000 -0.00000 -0.00001 0.01911 D27 -3.12835 -0.00000 0.00000 -0.00001 -0.00001 -3.12836 D28 -0.00968 0.00000 -0.00000 0.00001 0.00001 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00001 -0.00001 -0.91271 D31 1.24069 -0.00000 0.00000 -0.00001 -0.00000 1.24068 D32 -2.99198 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D33 -2.98232 0.00000 0.00000 -0.00000 -0.00000 -2.98233 D34 -0.82893 0.00000 0.00000 -0.00000 -0.00000 -0.82893 D35 1.22158 0.00000 0.00000 -0.00000 -0.00000 1.22158 D36 1.19235 -0.00000 0.00000 -0.00001 -0.00001 1.19234 D37 -2.93744 -0.00000 0.00000 -0.00001 -0.00001 -2.93745 D38 -0.88693 -0.00000 0.00000 -0.00001 -0.00001 -0.88694 D39 1.24457 0.00000 -0.00000 -0.00000 -0.00000 1.24456 D40 -0.83596 0.00000 -0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 -0.00000 -0.00000 -0.00001 -2.94447 D42 -2.98212 -0.00000 -0.00000 -0.00001 -0.00001 -2.98213 D43 1.22055 -0.00000 -0.00000 -0.00001 -0.00001 1.22054 D44 -0.88797 -0.00000 -0.00000 -0.00001 -0.00001 -0.88798 D45 -0.88037 0.00000 -0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 -0.00000 -0.00000 -0.00000 -2.96089 D47 1.21378 0.00000 -0.00000 -0.00000 -0.00000 1.21378 D48 -3.04311 -0.00000 -0.00000 -0.00000 -0.00000 -3.04312 D49 0.09164 -0.00000 -0.00000 -0.00001 -0.00001 0.09163 D50 1.17099 0.00000 -0.00000 0.00000 -0.00000 1.17099 D51 -1.97744 0.00000 -0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94036 -0.00000 -0.00000 -0.00000 -0.00000 -0.94037 D53 2.19439 -0.00000 -0.00000 -0.00001 -0.00001 2.19438 D54 1.11660 0.00000 -0.00000 0.00001 0.00001 1.11661 D55 -0.98064 0.00000 0.00000 0.00001 0.00001 -0.98063 D56 -3.07558 0.00000 -0.00000 0.00001 0.00001 -3.07557 D57 -1.04777 -0.00000 -0.00000 0.00001 0.00001 -1.04777 D58 3.13817 -0.00000 -0.00000 0.00001 0.00001 3.13818 D59 1.04323 -0.00000 -0.00000 0.00001 0.00001 1.04324 D60 -3.11977 0.00000 -0.00000 0.00001 0.00001 -3.11976 D61 1.06618 0.00000 0.00000 0.00001 0.00001 1.06619 D62 -1.02877 0.00000 -0.00000 0.00001 0.00001 -1.02875 D63 1.88753 0.00000 0.00001 0.00002 0.00002 1.88755 D64 -1.23553 0.00000 0.00000 0.00001 0.00001 -1.23551 D65 -2.23425 0.00000 0.00001 0.00002 0.00002 -2.23423 D66 0.92587 0.00000 0.00000 0.00001 0.00002 0.92589 D67 -0.14630 -0.00000 0.00001 0.00001 0.00002 -0.14628 D68 3.01383 -0.00000 0.00000 0.00001 0.00001 3.01384 D69 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00313 D70 3.13010 -0.00000 -0.00000 -0.00000 -0.00000 3.13010 D71 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D74 0.01617 0.00000 0.00000 0.00000 0.00001 0.01618 D75 0.00259 0.00000 -0.00000 0.00000 -0.00000 0.00259 D76 -3.13184 0.00000 -0.00000 0.00000 0.00000 -3.13184 D77 3.13662 0.00000 -0.00000 -0.00000 -0.00000 3.13662 D78 -0.00225 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D81 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D82 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13546 -0.00000 0.00000 -0.00000 -0.00000 3.13546 D84 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 -0.00000 0.00001 0.00001 0.00382 D86 -3.12448 0.00000 -0.00000 -0.00000 -0.00000 -3.12448 D87 3.12842 0.00000 -0.00000 0.00001 0.00001 3.12843 D88 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D89 -2.95702 -0.00000 -0.00001 -0.00005 -0.00005 -2.95707 D90 0.18756 -0.00000 -0.00001 -0.00005 -0.00005 0.18751 D91 0.20217 -0.00000 -0.00001 -0.00004 -0.00005 0.20212 D92 -2.93643 -0.00000 -0.00001 -0.00004 -0.00005 -2.93648 D93 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 -0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12942 D102 0.02675 -0.00000 -0.00000 -0.00000 -0.00000 0.02674 D103 0.00919 -0.00000 -0.00000 -0.00000 -0.00000 0.00919 D104 -3.11783 -0.00000 -0.00000 -0.00000 -0.00000 -3.11783 D105 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D106 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D107 -0.00774 -0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13699 0.00000 0.00000 0.00000 0.00000 3.13700 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13912 0.00000 -0.00000 0.00000 -0.00000 -3.13912 D111 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D112 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D113 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D116 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D120 -0.00580 -0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D122 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.328360D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745743 -1.671770 2.621736 2 9 0 -3.554185 -0.958761 1.771969 3 9 0 -6.963773 -0.889665 -1.441963 4 8 0 -0.771346 0.245901 -1.229444 5 7 0 -2.101987 1.983032 0.745678 6 7 0 1.547140 -1.083002 0.259985 7 7 0 -1.827016 2.687788 -0.372906 8 7 0 -3.686353 3.488568 0.624260 9 7 0 8.584634 0.992323 -1.721480 10 6 0 -1.491793 -0.228677 -0.118109 11 6 0 -0.879067 -1.600215 0.290977 12 6 0 -1.349079 0.787620 1.042877 13 6 0 -2.971509 -0.419838 -0.464533 14 6 0 -0.803575 -2.548641 -0.906744 15 6 0 0.480112 -1.430914 0.907719 16 6 0 -3.931956 -0.771258 0.483792 17 6 0 -3.423564 -0.236826 -1.772299 18 6 0 2.643295 -0.980256 1.083777 19 6 0 -5.275581 -0.934701 0.187739 20 6 0 -4.761696 -0.391452 -2.121664 21 6 0 -3.218926 2.462709 1.314796 22 6 0 2.395882 -1.261366 2.404887 23 6 0 -5.668763 -0.737719 -1.129756 24 6 0 3.928010 -0.574163 0.501534 25 6 0 -2.805252 3.579453 -0.398406 26 6 0 5.127267 -0.656909 1.224476 27 6 0 3.959553 -0.085963 -0.813404 28 6 0 6.326063 -0.253912 0.657914 29 6 0 5.153721 0.318264 -1.390245 30 6 0 6.345016 0.238213 -0.655523 31 6 0 7.579641 0.653815 -1.243932 32 1 0 -1.545333 -2.022929 1.050809 33 1 0 -0.293449 1.048750 1.149670 34 1 0 -1.717378 0.385053 1.985317 35 1 0 -0.124145 -2.144621 -1.658486 36 1 0 -1.791741 -2.677237 -1.356436 37 1 0 -0.434521 -3.527922 -0.590831 38 1 0 -0.965733 1.199970 -1.302742 39 1 0 -2.690552 0.027738 -2.526462 40 1 0 -5.988692 -1.203361 0.958371 41 1 0 -5.104428 -0.247521 -3.140532 42 1 0 -3.640799 2.041872 2.216511 43 1 0 3.077532 -1.238402 3.243632 44 1 0 -2.874509 4.321632 -1.181357 45 1 0 5.129704 -1.052232 2.235614 46 1 0 3.029757 -0.028114 -1.369566 47 1 0 7.251834 -0.321903 1.220283 48 1 0 5.173395 0.698367 -2.406728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440705 0.000000 3 F 8.749970 4.686089 0.000000 4 O 4.561864 4.266601 6.299272 0.000000 5 N 4.998673 3.437484 6.055999 2.947768 0.000000 6 N 2.562568 5.322128 8.681570 3.059372 4.790886 7 N 5.881557 4.569565 6.350380 2.794801 1.350378 8 N 7.089602 4.594936 5.846339 4.737971 2.188971 9 N 9.349285 12.781308 15.664385 9.398596 11.012368 10 C 3.820450 2.891172 5.668515 1.406888 2.451554 11 C 2.842107 3.124269 6.366444 2.394040 3.813390 12 C 3.595786 2.905841 6.364943 2.406383 1.443678 13 C 4.991028 2.373161 4.136940 2.422605 2.827449 14 C 3.952146 4.155608 6.402086 2.813297 4.995241 15 C 1.751121 4.152759 7.824665 2.990873 4.283517 16 C 5.221360 1.355459 3.593670 3.736208 3.317150 17 C 6.224928 3.619405 3.615024 2.749905 3.607567 18 C 2.538546 6.235610 9.933948 4.302816 5.604738 19 C 6.536357 2.339566 2.346902 4.867275 4.346971 20 C 7.380444 4.115860 2.357828 4.138257 4.575355 21 C 5.875424 3.468121 5.732539 4.168698 1.342214 22 C 1.714180 5.991281 10.126182 5.050896 5.788775 23 C 7.489461 3.597264 1.340751 4.996212 4.862265 24 C 3.978294 7.599024 11.068318 5.074715 6.554367 25 C 7.021835 5.085943 6.193168 3.992489 2.086162 26 C 4.709568 8.703934 12.383752 6.452164 7.711073 27 C 4.964227 7.993885 10.970874 4.760738 6.591945 28 C 6.083329 9.967810 13.469722 7.361056 8.720301 29 C 6.283828 9.351899 12.177661 5.927690 7.744606 30 C 6.763159 10.262536 13.379628 7.139471 8.738399 31 C 8.188645 11.647238 14.626430 8.360956 9.972928 32 H 2.800027 2.384955 6.071054 3.308504 4.055945 33 H 3.263147 3.879402 7.413989 2.555999 2.075307 34 H 3.271470 2.285872 6.394983 3.353957 2.058680 35 H 4.393244 4.993942 6.957177 2.513472 5.170047 36 H 4.824484 3.980740 5.472901 3.098721 5.121840 37 H 3.893445 4.681422 7.093374 3.842267 5.910779 38 H 5.155343 4.562242 6.353144 0.976425 2.469875 39 H 6.418753 4.493946 4.503130 2.326629 3.857004 40 H 6.952612 2.578488 2.609749 5.840171 5.030389 41 H 8.334070 5.200172 2.598972 4.761441 5.393760 42 H 5.761692 3.034620 5.746346 4.830515 2.129496 43 H 2.451897 6.798798 11.086217 6.084851 6.591269 44 H 7.968099 6.088238 6.629299 4.586632 3.127188 45 H 4.444326 8.696760 12.641328 6.965211 7.983113 46 H 4.883525 7.354158 10.030860 3.813542 5.903708 47 H 6.790835 10.838819 14.473887 8.408031 9.645307 48 H 7.106835 9.817242 12.278578 6.077061 8.032385 6 7 8 9 10 6 N 0.000000 7 N 5.099445 0.000000 8 N 6.958548 2.256706 0.000000 9 N 7.599967 10.634647 12.740127 0.000000 10 C 3.179299 2.946704 4.380081 10.275992 0.000000 11 C 2.480918 4.441432 5.821309 10.016630 1.556889 12 C 3.535567 2.417334 3.596276 10.313207 1.549553 13 C 4.624165 3.312945 4.119722 11.709763 1.531703 14 C 3.005863 5.362145 6.863109 10.066811 2.545157 15 C 1.295821 4.891477 6.452990 8.858219 2.527075 16 C 5.492520 4.138805 4.269211 12.831153 2.571201 17 C 5.436368 3.613950 4.437466 12.071048 2.543256 18 C 1.375044 5.963234 7.761828 6.860032 4.371311 19 C 6.824715 5.032827 4.720328 14.123176 3.861226 20 C 6.778784 4.599155 4.873501 13.423841 3.838359 21 C 6.033248 2.199185 1.322012 12.276198 3.504249 22 C 2.313608 6.414423 7.919980 7.772173 4.748260 23 C 7.356620 5.202493 4.986784 14.370195 4.327774 24 C 2.446590 6.672728 8.631302 5.392570 5.466039 25 C 6.412120 1.323881 1.352939 11.754712 4.038018 26 C 3.732171 7.880399 9.758336 4.832392 6.767412 27 C 2.822408 6.432116 8.561777 4.835150 5.497361 28 C 4.866605 8.728625 10.689048 3.509382 7.856317 29 C 4.206451 7.441795 9.604997 3.512156 6.788250 30 C 5.059978 8.535947 10.622193 2.592458 7.869077 31 C 6.455182 9.663381 11.766417 1.163035 9.183528 32 H 3.327500 4.929216 5.928111 10.926736 2.142097 33 H 2.953587 2.712289 4.211954 9.330972 2.162200 34 H 3.973542 3.297851 3.919328 10.965426 2.202714 35 H 2.756948 5.282487 7.045074 9.256739 2.813195 36 H 4.037639 5.454546 6.747582 11.012179 2.760230 37 H 3.260139 6.373507 7.828281 10.151657 3.496614 38 H 3.737460 1.954484 4.043858 9.561797 1.929022 39 H 5.191923 3.529782 4.784977 11.344966 2.702395 40 H 7.569082 5.850888 5.237040 14.979468 4.725560 41 H 7.516974 5.197809 5.490260 13.818152 4.710258 42 H 6.364554 3.226778 2.151805 12.886836 3.901803 43 H 3.356843 7.249062 8.657683 7.743168 5.761907 44 H 7.130113 2.102446 2.147869 11.945207 4.873162 45 H 4.091310 8.317938 10.046799 5.636962 7.075484 46 H 2.442617 5.653114 7.838911 5.658780 4.695826 47 H 5.834808 9.696495 11.598227 3.486762 8.845960 48 H 4.840905 7.556453 9.770734 3.491780 7.107877 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518412 2.522404 0.000000 14 C 1.529622 3.902465 3.070389 0.000000 15 C 1.502133 2.878559 3.849551 2.487858 0.000000 16 C 3.169303 3.068213 1.394732 3.857389 4.481206 17 C 3.548295 3.643925 1.395743 3.599725 4.883342 18 C 3.663321 4.366476 5.851270 4.278191 2.216631 19 C 4.447797 4.372078 2.449345 4.878682 5.821735 20 C 4.728293 4.801092 2.439602 4.668642 6.142817 21 C 4.799010 2.525112 3.396514 5.990224 5.385990 22 C 3.912637 4.480865 6.144154 4.781266 2.437301 23 C 5.069868 5.070173 2.796202 5.196078 6.514636 24 C 4.919869 5.476786 6.968534 5.316926 3.575893 25 C 5.569057 3.462956 4.003292 6.466734 6.132158 26 C 6.151203 6.637974 8.276420 6.579941 4.721808 27 C 5.188918 5.691266 6.947863 5.362917 4.108244 28 C 7.339011 7.755050 9.366550 7.651514 5.968491 29 C 6.549932 6.958936 8.211035 6.628898 5.493895 30 C 7.514190 7.898450 9.341688 7.676719 6.294983 31 C 8.887426 9.217888 10.634236 8.980408 7.705778 32 H 1.095419 2.817404 2.626812 2.158377 2.115037 33 H 2.845579 1.092680 3.454622 4.174959 2.608769 34 H 2.741322 1.088989 2.867483 4.219669 3.047608 35 H 2.160252 4.170835 3.536648 1.090859 2.731284 36 H 2.169543 4.237675 2.698739 1.093267 3.441080 37 H 2.165931 4.704181 4.014031 1.093157 2.734895 38 H 3.223118 2.412243 2.710998 3.772955 3.728023 39 H 3.724201 3.888078 2.128570 3.580768 4.896364 40 H 5.168286 5.049471 3.426654 5.672202 6.473004 41 H 5.608806 5.716211 3.426369 5.364914 6.998274 42 H 4.959803 2.864008 3.700806 6.235172 5.545727 43 H 4.950127 5.342562 7.142229 5.831409 3.498591 44 H 6.420111 4.445604 4.796330 7.180865 6.979220 45 H 6.339340 6.839760 8.562732 6.878768 4.850300 46 H 4.528555 5.065522 6.081754 4.611040 3.695209 47 H 8.283071 8.673998 10.361706 8.623933 6.869049 48 H 7.013800 7.379052 8.447601 6.965428 6.127504 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605876 6.746602 0.000000 19 C 1.385528 2.785452 7.969540 0.000000 20 C 2.760639 1.391604 8.090454 2.427455 0.000000 21 C 3.414311 4.106034 6.802427 4.128254 4.726059 22 C 6.631165 7.236333 1.373160 7.992109 8.513363 23 C 2.370898 2.388446 8.605165 1.388951 1.388003 24 C 7.862457 7.702581 1.467791 9.215994 9.078852 25 C 4.580003 4.102911 7.257718 5.179158 4.750304 26 C 9.090171 9.070492 2.508877 10.458070 10.443118 27 C 8.026722 7.446654 2.476205 9.327934 8.824118 28 C 10.272533 10.047958 3.777792 11.631109 11.431683 29 C 9.340696 8.603715 3.756218 10.622161 9.967656 30 C 10.389092 9.843678 4.267618 11.710042 11.220744 31 C 11.727435 11.051830 5.697011 13.031876 12.416586 32 H 2.753936 3.832474 4.316580 3.980438 4.803259 33 H 4.122446 4.470819 3.570109 5.448030 5.721979 34 H 2.914788 4.173425 4.657501 4.199267 5.170892 35 H 4.579837 3.812978 4.066261 5.604440 4.979459 36 H 3.405836 2.965029 5.338907 4.190233 3.825052 37 H 4.581055 4.600169 4.332190 5.546785 5.559257 38 H 3.984460 2.885446 4.844991 5.035190 4.196736 39 H 3.352776 1.084464 6.519187 3.869825 2.151562 40 H 2.154553 3.869190 8.635781 1.083780 3.413405 41 H 3.845090 2.167367 8.854880 3.402778 1.084561 42 H 3.316743 4.598941 7.064431 3.955808 5.098749 43 H 7.547706 8.272059 2.218146 8.899731 9.537149 44 H 5.461542 4.629277 7.980414 5.938738 5.163217 45 H 9.233716 9.480857 2.741193 10.605544 10.828772 46 H 7.242420 6.469243 2.659853 8.498573 7.836096 47 H 11.217019 11.087241 4.657327 12.584825 12.469898 48 H 9.665523 8.670916 4.626316 10.889411 9.998750 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713838 8.820794 0.000000 24 C 7.807860 2.538192 9.735806 0.000000 25 C 2.086458 7.638309 5.231877 7.962364 0.000000 26 C 8.910618 3.036314 11.050031 1.402750 9.138127 27 C 7.909205 3.766170 9.655534 1.402996 7.705198 28 C 9.945770 4.417375 12.136955 2.424391 9.959488 29 C 9.056330 4.950145 10.876999 2.424380 8.658196 30 C 10.014965 5.216369 12.062678 2.800116 9.744608 31 C 11.244031 6.622172 13.321772 4.229538 10.822212 32 H 4.794950 4.236352 4.838316 5.688419 5.922357 33 H 3.253454 3.760945 6.105837 4.568878 3.887177 34 H 2.649697 4.450353 5.155359 5.915414 4.131560 35 H 6.296472 4.862271 5.744712 4.853039 6.445244 36 H 5.965851 5.804173 4.341016 6.371069 6.410242 37 H 6.875462 4.703487 5.955918 5.380486 7.494810 38 H 3.677348 5.577198 5.089504 5.509236 3.140636 39 H 4.578594 7.200820 3.377344 7.303178 4.142035 40 H 4.608547 8.508635 2.163203 9.947139 5.903427 41 H 5.545305 9.382654 2.145225 9.744551 5.239389 42 H 1.080819 6.883922 4.799611 8.189729 3.146440 43 H 7.554072 1.081049 9.791571 2.946800 8.431091 44 H 3.131294 8.473962 5.779926 8.548403 1.081036 45 H 9.105072 2.747030 11.315101 2.163250 9.557933 46 H 7.242654 4.021095 8.730710 2.146169 6.928566 47 H 10.835120 5.085878 13.139156 3.409992 10.908057 48 H 9.348460 5.891245 11.011148 3.410030 8.717386 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790775 1.386427 2.428317 0.000000 30 C 2.412167 2.412561 1.402734 1.401930 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813205 6.126247 8.077293 7.504482 8.383432 33 H 5.683224 4.819674 6.764369 6.054456 6.927113 34 H 6.965180 6.346829 8.177238 7.655774 8.485151 35 H 6.172688 4.650681 7.109548 5.830405 6.966626 36 H 7.656076 6.331427 8.707976 7.563968 8.671674 37 H 6.517019 5.586100 7.614723 6.830861 7.755648 38 H 6.852698 5.113855 7.689488 6.183266 7.402088 39 H 8.698078 6.868143 9.566552 7.931458 9.229637 40 H 11.132563 10.166383 12.354956 11.488460 12.522106 41 H 11.131418 9.359347 12.045096 10.421767 11.726080 42 H 9.227488 8.454195 10.345926 9.660388 10.546007 43 H 2.935394 4.308784 4.267097 5.310987 5.297193 44 H 9.726372 8.140435 10.438824 8.973465 10.097051 45 H 1.085674 3.405796 2.134884 3.876298 3.391298 46 H 3.394699 1.084981 3.876505 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409801 2.157475 48 H 3.876150 2.151108 3.409913 1.085405 2.156654 31 32 33 34 35 31 C 0.000000 32 H 9.782431 0.000000 33 H 8.238377 3.318464 0.000000 34 H 9.845550 2.588684 1.779431 0.000000 35 H 8.206791 3.061840 4.255822 4.713273 0.000000 36 H 9.946425 2.506724 4.733754 4.533262 1.776454 37 H 9.063127 2.488753 4.898487 4.857328 1.774751 38 H 8.563011 4.032644 2.547382 3.469926 3.467148 39 H 10.368883 4.279443 4.505831 4.629351 3.472603 40 H 13.870794 4.519257 6.127348 4.671381 6.490518 41 H 12.856714 5.778111 6.575079 6.176292 5.531606 42 H 11.823690 4.719369 3.650917 2.549127 6.701431 43 H 6.632323 5.176372 4.580311 5.216332 5.924755 44 H 11.079082 6.855854 4.775700 5.182994 7.043052 45 H 4.584761 6.848513 5.916417 7.000784 6.630253 46 H 4.602419 5.546977 4.306958 5.827627 3.809223 47 H 2.670550 8.961717 7.669092 9.029498 8.124942 48 H 2.672845 8.031271 6.531242 8.177468 6.058579 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964582 4.810610 0.000000 39 H 3.081188 4.634551 2.417978 0.000000 40 H 5.014483 6.217108 6.009888 4.953523 0.000000 41 H 4.478886 6.250602 4.754103 2.505922 4.300763 42 H 6.201206 7.013130 4.499991 5.239799 4.198459 43 H 6.851327 5.681507 6.554629 8.256384 9.349870 44 H 7.084293 8.241223 3.661001 4.503406 6.693438 45 H 7.965542 6.714048 7.399103 9.219550 11.192539 46 H 5.501351 4.985610 4.180502 5.836391 9.387914 47 H 9.693984 8.522838 8.729843 10.630682 13.272419 48 H 7.810950 7.253118 6.257738 7.893399 11.812394 41 42 43 44 45 41 H 0.000000 42 H 6.006783 0.000000 43 H 10.425155 7.546598 0.000000 44 H 5.448675 4.162934 9.269374 0.000000 45 H 11.588268 9.300299 2.293942 10.228467 0.000000 46 H 8.327630 7.851185 4.769557 7.335943 4.296035 47 H 13.103414 11.190593 4.728500 11.396189 2.463274 48 H 10.347309 10.043374 6.330109 8.910575 4.961637 46 47 48 46 H 0.000000 47 H 4.961811 0.000000 48 H 2.489712 4.303030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864020 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8819336374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8275728701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2668 1889. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 -0.000000131 0.000000015 -0.000000809 2 9 0.000000178 0.000000032 -0.000000519 3 9 0.000000125 0.000000872 0.000000718 4 8 0.000000334 0.000000480 0.000000018 5 7 0.000001355 0.000000601 0.000000504 6 7 0.000000843 0.000000573 -0.000000967 7 7 0.000001348 0.000000498 0.000000435 8 7 0.000000364 0.000001031 0.000001739 9 7 0.000000630 -0.000000172 -0.000000821 10 6 0.000000210 -0.000000645 0.000000266 11 6 -0.000000947 0.000000687 -0.000000491 12 6 -0.000000247 -0.000000088 0.000000611 13 6 0.000000086 0.000000474 -0.000000207 14 6 0.000000055 0.000000125 -0.000000674 15 6 -0.000000129 -0.000001153 0.000001007 16 6 -0.000000763 -0.000000092 0.000001056 17 6 -0.000000080 0.000000571 0.000000557 18 6 -0.000000763 -0.000000198 -0.000001023 19 6 0.000000995 0.000000430 0.000001050 20 6 -0.000000469 0.000000767 0.000000673 21 6 -0.000000823 -0.000000135 0.000000015 22 6 0.000000596 -0.000001214 -0.000000243 23 6 -0.000000702 0.000000808 -0.000000575 24 6 -0.000000051 -0.000000342 -0.000000469 25 6 -0.000000857 -0.000001069 0.000001469 26 6 -0.000000040 -0.000000726 -0.000000291 27 6 -0.000000236 -0.000000493 -0.000000518 28 6 0.000000486 -0.000000717 -0.000000328 29 6 0.000000053 -0.000000108 -0.000000431 30 6 0.000000360 -0.000000239 -0.000000827 31 6 -0.000001149 -0.000000872 -0.000000257 32 1 -0.000000175 -0.000000022 -0.000000417 33 1 0.000000227 -0.000000485 0.000000071 34 1 0.000000357 -0.000000116 0.000000359 35 1 -0.000000371 0.000000296 -0.000000357 36 1 -0.000000378 0.000000523 -0.000000254 37 1 -0.000000412 0.000000244 -0.000000376 38 1 -0.000000181 0.000000182 0.000000296 39 1 -0.000000171 0.000000638 0.000000218 40 1 -0.000000217 0.000000341 0.000000139 41 1 -0.000000323 0.000001027 0.000000447 42 1 0.000000563 0.000000099 0.000000750 43 1 0.000000027 -0.000001110 -0.000000488 44 1 0.000000536 0.000000315 0.000001104 45 1 0.000000074 -0.000000716 -0.000000939 46 1 -0.000000118 -0.000000042 -0.000000033 47 1 0.000000052 -0.000000810 -0.000000943 48 1 -0.000000119 -0.000000070 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001005 RMS 0.000000228 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= -1.89D-10 DEPred=-1.33D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.34D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00310 0.00367 0.00535 0.00720 Eigenvalues --- 0.00918 0.00996 0.01332 0.01434 0.01512 Eigenvalues --- 0.01797 0.01820 0.01866 0.02032 0.02049 Eigenvalues --- 0.02061 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02173 0.02178 0.02198 0.02201 0.02206 Eigenvalues --- 0.02223 0.02243 0.02250 0.02252 0.02265 Eigenvalues --- 0.02439 0.02481 0.02510 0.02761 0.03475 Eigenvalues --- 0.04000 0.04884 0.05188 0.05355 0.05650 Eigenvalues --- 0.05664 0.05710 0.05907 0.06393 0.06658 Eigenvalues --- 0.07268 0.07925 0.08293 0.09209 0.12785 Eigenvalues --- 0.14690 0.15420 0.15904 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16063 0.16104 0.16519 0.16677 0.17024 Eigenvalues --- 0.17607 0.19214 0.20429 0.21858 0.22187 Eigenvalues --- 0.22617 0.22814 0.23450 0.23811 0.24096 Eigenvalues --- 0.24449 0.24780 0.24927 0.25008 0.25036 Eigenvalues --- 0.25183 0.25337 0.25887 0.26294 0.27494 Eigenvalues --- 0.27664 0.28750 0.29482 0.30422 0.31944 Eigenvalues --- 0.33000 0.33383 0.34241 0.34407 0.34452 Eigenvalues --- 0.34461 0.34594 0.34750 0.34809 0.35334 Eigenvalues --- 0.35345 0.35386 0.35454 0.35481 0.35557 Eigenvalues --- 0.35701 0.35894 0.35950 0.35995 0.36464 Eigenvalues --- 0.37111 0.41359 0.41548 0.42453 0.42719 Eigenvalues --- 0.42943 0.44514 0.44678 0.45469 0.45823 Eigenvalues --- 0.46468 0.46700 0.47068 0.47419 0.47654 Eigenvalues --- 0.48331 0.49052 0.49341 0.50090 0.52273 Eigenvalues --- 0.52876 0.53623 0.56156 0.56429 0.60773 Eigenvalues --- 0.63703 0.67127 1.27750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.99470052D-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= 1.76092282D-03 Quartic linear search produced a step of 0.06680. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 -0.00000 -0.00000 -0.00000 3.30914 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56145 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65864 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55184 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59845 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00001 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 -0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90677 A14 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94410 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 0.00000 1.89541 A25 1.95499 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92880 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17743 -0.00000 -0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 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1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11055 A59 2.25041 0.00000 0.00000 0.00000 0.00000 2.25041 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A66 2.00580 0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12198 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 -0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 -0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 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-3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13276 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00350 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.761275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671825 2.621721 2 9 0 -3.554169 -0.958778 1.771970 3 9 0 -6.963789 -0.889624 -1.441927 4 8 0 -0.771345 0.245884 -1.229458 5 7 0 -2.101960 1.983028 0.745673 6 7 0 1.547133 -1.082998 0.259986 7 7 0 -1.826983 2.687784 -0.372911 8 7 0 -3.686319 3.488570 0.624251 9 7 0 8.584617 0.992369 -1.721465 10 6 0 -1.491791 -0.228688 -0.118118 11 6 0 -0.879071 -1.600227 0.290963 12 6 0 -1.349065 0.787608 1.042868 13 6 0 -2.971512 -0.419838 -0.464534 14 6 0 -0.803578 -2.548651 -0.906760 15 6 0 0.480107 -1.430935 0.907712 16 6 0 -3.931952 -0.771260 0.483799 17 6 0 -3.423577 -0.236810 -1.772293 18 6 0 2.643289 -0.980271 1.083777 19 6 0 -5.275581 -0.934689 0.187757 20 6 0 -4.761715 -0.391422 -2.121647 21 6 0 -3.218902 2.462705 1.314785 22 6 0 2.395881 -1.261423 2.404880 23 6 0 -5.668773 -0.737691 -1.129732 24 6 0 3.928002 -0.574163 0.501538 25 6 0 -2.805222 3.579447 -0.398417 26 6 0 5.127250 -0.656842 1.224503 27 6 0 3.959552 -0.086014 -0.813419 28 6 0 6.326044 -0.253835 0.657943 29 6 0 5.153718 0.318223 -1.390256 30 6 0 6.345003 0.238237 -0.655514 31 6 0 7.579625 0.653851 -1.243922 32 1 0 -1.545340 -2.022943 1.050792 33 1 0 -0.293431 1.048726 1.149659 34 1 0 -1.717368 0.385042 1.985306 35 1 0 -0.124139 -2.144634 -1.658495 36 1 0 -1.791742 -2.677237 -1.356459 37 1 0 -0.434535 -3.527935 -0.590846 38 1 0 -0.965721 1.199956 -1.302751 39 1 0 -2.690569 0.027755 -2.526459 40 1 0 -5.988687 -1.203352 0.958393 41 1 0 -5.104455 -0.247479 -3.140509 42 1 0 -3.640780 2.041876 2.216501 43 1 0 3.077533 -1.238491 3.243623 44 1 0 -2.874473 4.321626 -1.181368 45 1 0 5.129684 -1.052117 2.235660 46 1 0 3.029762 -0.028212 -1.369596 47 1 0 7.251808 -0.321773 1.220330 48 1 0 5.173395 0.698286 -2.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440690 0.000000 3 F 8.749966 4.686088 0.000000 4 O 4.561878 4.266602 6.299276 0.000000 5 N 4.998690 3.437502 6.055997 2.947770 0.000000 6 N 2.562566 5.322106 8.681572 3.059364 4.790855 7 N 5.881574 4.569584 6.350387 2.794802 1.350379 8 N 7.089620 4.594957 5.846322 4.737966 2.188971 9 N 9.349289 12.781283 15.664385 9.398581 11.012316 10 C 3.820459 2.891171 5.668515 1.406889 2.451556 11 C 2.842107 3.124258 6.366447 2.394037 3.813389 12 C 3.595802 2.905846 6.364938 2.406385 1.443678 13 C 4.991032 2.373162 4.136940 2.422608 2.827452 14 C 3.952137 4.155604 6.402107 2.813290 4.995242 15 C 1.751119 4.152741 7.824666 2.990877 4.283512 16 C 5.221353 1.355458 3.593670 3.736211 3.317160 17 C 6.224936 3.619405 3.615025 2.749909 3.607562 18 C 2.538546 6.235588 9.933949 4.302817 5.604717 19 C 6.536348 2.339566 2.346901 4.867277 4.346977 20 C 7.380448 4.115861 2.357828 4.138262 4.575350 21 C 5.875441 3.468136 5.732517 4.168693 1.342214 22 C 1.714181 5.991266 10.126182 5.050911 5.788783 23 C 7.489458 3.597264 1.340751 4.996215 4.862264 24 C 3.978295 7.599001 11.068319 5.074711 6.554333 25 C 7.021852 5.085960 6.193157 3.992483 2.086161 26 C 4.709570 8.703903 12.383750 6.452152 7.711010 27 C 4.964229 7.993870 10.970879 4.760738 6.591937 28 C 6.083331 9.967778 13.469719 7.361041 8.720235 29 C 6.283831 9.351882 12.177665 5.927686 7.744587 30 C 6.763163 10.262512 13.379629 7.139460 8.738353 31 C 8.188649 11.647212 14.626429 8.360942 9.972878 32 H 2.800026 2.384941 6.071050 3.308502 4.055950 33 H 3.263164 3.879402 7.413986 2.556003 2.075308 34 H 3.271486 2.285871 6.394969 3.353957 2.058680 35 H 4.393233 4.993942 6.957209 2.513469 5.170048 36 H 4.824477 3.980743 5.472927 3.098706 5.121842 37 H 3.893429 4.681409 7.093390 3.842263 5.910779 38 H 5.155357 4.562248 6.353151 0.976426 2.469875 39 H 6.418765 4.493945 4.503132 2.326632 3.856994 40 H 6.952598 2.578488 2.609748 5.840174 5.030399 41 H 8.334077 5.200172 2.598972 4.761446 5.393751 42 H 5.761712 3.034639 5.746318 4.830515 2.129498 43 H 2.451897 6.798785 11.086218 6.084873 6.591289 44 H 7.968117 6.088256 6.629293 4.586625 3.127188 45 H 4.444328 8.696725 12.641326 6.965198 7.983035 46 H 4.883528 7.354152 10.030869 3.813553 5.903730 47 H 6.790837 10.838783 14.473882 8.408013 9.645226 48 H 7.106837 9.817229 12.278582 6.077058 8.032382 6 7 8 9 10 6 N 0.000000 7 N 5.099414 0.000000 8 N 6.958517 2.256706 0.000000 9 N 7.599966 10.634587 12.740066 0.000000 10 C 3.179287 2.946707 4.380077 10.275977 0.000000 11 C 2.480917 4.441431 5.821304 10.016627 1.556886 12 C 3.535538 2.417335 3.596276 10.313171 1.549553 13 C 4.624160 3.312953 4.119716 11.709753 1.531703 14 C 3.005873 5.362146 6.863107 10.066815 2.545157 15 C 1.295821 4.891473 6.452983 8.858219 2.527075 16 C 5.492508 4.138821 4.269218 12.831137 2.571201 17 C 5.436373 3.613950 4.437444 12.071048 2.543257 18 C 1.375043 5.963213 7.761807 6.860034 4.371306 19 C 6.824707 5.032841 4.720329 14.123164 3.861225 20 C 6.778791 4.599156 4.873477 13.423844 3.838360 21 C 6.033217 2.199185 1.322012 12.276146 3.504243 22 C 2.313607 6.414432 7.919990 7.772178 4.748268 23 C 7.356620 5.202500 4.986769 14.370191 4.327774 24 C 2.446589 6.672692 8.631266 5.392572 5.466030 25 C 6.412088 1.323882 1.352938 11.754652 4.038014 26 C 3.732177 7.880331 9.758266 4.832392 6.767396 27 C 2.822400 6.432106 8.561769 4.835151 5.497357 28 C 4.866608 8.728553 10.688973 3.509382 7.856299 29 C 4.206444 7.441774 9.604978 3.512156 6.788242 30 C 5.059977 8.535896 10.622142 2.592457 7.869064 31 C 6.455180 9.663324 11.766360 1.163035 9.183513 32 H 3.327500 4.929220 5.928112 10.926735 2.142095 33 H 2.953548 2.712289 4.211957 9.330931 2.162201 34 H 3.973517 3.297852 3.919328 10.965395 2.202712 35 H 2.756953 5.282487 7.045073 9.256737 2.813198 36 H 4.037644 5.454545 6.747578 11.012178 2.760227 37 H 3.260160 6.373506 7.828277 10.151678 3.496612 38 H 3.737441 1.954484 4.043853 9.561766 1.929023 39 H 5.191933 3.529774 4.784949 11.344969 2.702395 40 H 7.569071 5.850905 5.237049 14.979453 4.725560 41 H 7.516986 5.197806 5.490227 13.818162 4.710260 42 H 6.364529 3.226780 2.151803 12.886790 3.901802 43 H 3.356843 7.249085 8.657708 7.743179 5.761920 44 H 7.130082 2.102446 2.147868 11.945141 4.873158 45 H 4.091322 8.317855 10.046710 5.636961 7.075467 46 H 2.442602 5.653140 7.838938 5.658781 4.695832 47 H 5.834813 9.696407 11.598132 3.486762 8.845939 48 H 4.840894 7.556449 9.770733 3.491782 7.107872 11 12 13 14 15 11 C 0.000000 12 C 2.547157 0.000000 13 C 2.518412 2.522404 0.000000 14 C 1.529623 3.902464 3.070398 0.000000 15 C 1.502133 2.878553 3.849551 2.487859 0.000000 16 C 3.169299 3.068214 1.394733 3.857395 4.481198 17 C 3.548301 3.643921 1.395742 3.599743 4.883350 18 C 3.663321 4.366458 5.851268 4.278194 2.216631 19 C 4.447796 4.372076 2.449345 4.878693 5.821730 20 C 4.728299 4.801088 2.439602 4.668665 6.142825 21 C 4.799004 2.525111 3.396504 5.990221 5.385983 22 C 3.912639 4.480873 6.144160 4.781260 2.437301 23 C 5.069871 5.070169 2.796201 5.196096 6.514637 24 C 4.919868 5.476759 6.968529 5.316931 3.575894 25 C 5.569051 3.462955 4.003287 6.466728 6.132151 26 C 6.151209 6.637927 8.276410 6.579965 4.721813 27 C 5.188909 5.691258 6.947863 5.362900 4.108240 28 C 7.339014 7.755002 9.366538 7.651534 5.968494 29 C 6.549923 6.958922 8.211032 6.628884 5.493892 30 C 7.514188 7.898417 9.341680 7.676723 6.294984 31 C 8.887423 9.217852 10.634225 8.980412 7.705778 32 H 1.095419 2.817407 2.626809 2.158376 2.115037 33 H 2.845574 1.092680 3.454622 4.174953 2.608758 34 H 2.741320 1.088989 2.867477 4.219669 3.047602 35 H 2.160252 4.170833 3.536664 1.090859 2.731281 36 H 2.169543 4.237674 2.698747 1.093267 3.441080 37 H 2.165931 4.704179 4.014034 1.093157 2.734896 38 H 3.223113 2.412242 2.711003 3.772950 3.728023 39 H 3.724207 3.888072 2.128568 3.580786 4.896375 40 H 5.168282 5.049470 3.426654 5.672211 6.472994 41 H 5.608814 5.716206 3.426368 5.364940 6.998285 42 H 4.959803 2.864012 3.700798 6.235175 5.545724 43 H 4.950128 5.342580 7.142237 5.831399 3.498591 44 H 6.420104 4.445603 4.796327 7.180858 6.979214 45 H 6.339354 6.839701 8.562721 6.878808 4.850310 46 H 4.528540 5.065538 6.081760 4.611001 3.695200 47 H 8.283077 8.673939 10.361691 8.623963 6.869054 48 H 7.013786 7.379048 8.447599 6.965400 6.127497 16 17 18 19 20 16 C 0.000000 17 C 2.373612 0.000000 18 C 6.605865 6.746609 0.000000 19 C 1.385528 2.785452 7.969531 0.000000 20 C 2.760640 1.391605 8.090461 2.427456 0.000000 21 C 3.414310 4.106011 6.802407 4.128246 4.726032 22 C 6.631160 7.236345 1.373161 7.992103 8.513373 23 C 2.370898 2.388445 8.605164 1.388952 1.388002 24 C 7.862445 7.702586 1.467792 9.215985 9.078858 25 C 4.580009 4.102891 7.257699 5.179160 4.750283 26 C 9.090153 9.070494 2.508879 10.458056 10.443122 27 C 8.026716 7.446662 2.476206 9.327930 8.824127 28 C 10.272514 10.047957 3.777794 11.631093 11.431685 29 C 9.340688 8.603720 3.756219 10.622155 9.967664 30 C 10.389078 9.843680 4.267620 11.710031 11.220749 31 C 11.727420 11.051829 5.697013 13.031864 12.416589 32 H 2.753926 3.832474 4.316580 3.980430 4.803259 33 H 4.122445 4.470819 3.570084 5.448028 5.721977 34 H 2.914780 4.173416 4.657485 4.199256 5.170881 35 H 4.579850 3.813009 4.066258 5.604459 4.979495 36 H 3.405847 2.965044 5.338908 4.190251 3.825075 37 H 4.581053 4.600184 4.332200 5.546789 5.559276 38 H 3.984468 2.885450 4.844983 5.035198 4.196742 39 H 3.352777 1.084464 6.519200 3.869826 2.151564 40 H 2.154553 3.869190 8.635768 1.083780 3.413405 41 H 3.845091 2.167368 8.854892 3.402778 1.084561 42 H 3.316741 4.598919 7.064415 3.955796 5.098721 43 H 7.547702 8.272074 2.218148 8.899726 9.537161 44 H 5.461551 4.629260 7.980395 5.938744 5.163200 45 H 9.233696 9.480858 2.741196 10.605528 10.828776 46 H 7.242421 6.469256 2.659853 8.498575 7.836110 47 H 11.216996 11.087238 4.657329 12.584806 12.469899 48 H 9.665517 8.670922 4.626316 10.889407 9.998758 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713817 8.820795 0.000000 24 C 7.807828 2.538194 9.735804 0.000000 25 C 2.086457 7.638322 5.231867 7.962330 0.000000 26 C 8.910555 3.036312 11.050026 1.402751 9.138059 27 C 7.909198 3.766178 9.655536 1.402996 7.705192 28 C 9.945704 4.417375 12.136949 2.424392 9.959415 29 C 9.056313 4.950152 10.877000 2.424380 8.658177 30 C 10.014920 5.216374 12.062676 2.800118 9.744557 31 C 11.243982 6.622178 13.321768 4.229539 10.822155 32 H 4.794950 4.236353 4.838312 5.688419 5.922355 33 H 3.253457 3.760953 6.105834 4.568843 3.887181 34 H 2.649696 4.450360 5.155347 5.915390 4.131559 35 H 6.296470 4.862260 5.744741 4.853038 6.445239 36 H 5.965847 5.804169 4.341038 6.371071 6.410232 37 H 6.875457 4.703478 5.955930 5.380503 7.494803 38 H 3.677344 5.577211 5.089510 5.509218 3.140630 39 H 4.578567 7.200837 3.377344 7.303188 4.142008 40 H 4.608546 8.508623 2.163204 9.947126 5.903435 41 H 5.545274 9.382668 2.145224 9.744564 5.239361 42 H 1.080819 6.883934 4.799586 8.189702 3.146439 43 H 7.554095 1.081049 9.791573 2.946805 8.431119 44 H 3.131293 8.473975 5.779920 8.548368 1.081036 45 H 9.104991 2.747021 11.315096 2.163251 9.557848 46 H 7.242678 4.021105 8.730717 2.146169 6.928595 47 H 10.835036 5.085876 13.139147 3.409992 10.907965 48 H 9.348459 5.891254 11.011150 3.410029 8.717387 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718223 3.719901 2.452030 2.453383 1.429423 32 H 6.813212 6.126239 8.077298 7.504475 8.383432 33 H 5.683164 4.819665 6.764311 6.054439 6.927074 34 H 6.965137 6.346823 8.177195 7.655762 8.485123 35 H 6.172705 4.650656 7.109562 5.830385 6.966624 36 H 7.656096 6.331406 8.707992 7.563949 8.671674 37 H 6.517064 5.586087 7.614764 6.830854 7.755668 38 H 6.852665 5.113851 7.689451 6.183255 7.402061 39 H 8.698085 6.868155 9.566557 7.931467 9.229643 40 H 11.132544 10.166376 12.354936 11.488452 12.522092 41 H 11.131429 9.359361 12.045106 10.421781 11.726092 42 H 9.227431 8.454192 10.345867 9.660376 10.545968 43 H 2.935388 4.308799 4.267097 5.311002 5.297203 44 H 9.726301 8.140428 10.438746 8.973445 10.096996 45 H 1.085673 3.405796 2.134882 3.876297 3.391298 46 H 3.394699 1.084980 3.876505 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157475 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238336 3.318464 0.000000 34 H 9.845519 2.588688 1.779432 0.000000 35 H 8.206789 3.061839 4.255813 4.713271 0.000000 36 H 9.946423 2.506725 4.733747 4.533263 1.776454 37 H 9.063146 2.488748 4.898480 4.857326 1.774752 38 H 8.562981 4.032643 2.547383 3.469925 3.467145 39 H 10.368886 4.279444 4.505829 4.629341 3.472635 40 H 13.870778 4.519248 6.127347 4.671372 6.490534 41 H 12.856724 5.778113 6.575078 6.176280 5.531646 42 H 11.823647 4.719375 3.650923 2.549130 6.701434 43 H 6.632334 5.176371 4.580332 5.216348 5.924742 44 H 11.079019 6.855851 4.775703 5.182993 7.043047 45 H 4.584760 6.848529 5.916343 7.000729 6.630286 46 H 4.602419 5.546962 4.306978 5.827640 3.809173 47 H 2.670551 8.961726 7.669022 9.029445 8.124965 48 H 2.672845 8.031259 6.531239 8.177465 6.058544 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964571 4.810606 0.000000 39 H 3.081196 4.634568 2.417978 0.000000 40 H 5.014501 6.217108 6.009896 4.953523 0.000000 41 H 4.478910 6.250626 4.754108 2.505924 4.300762 42 H 6.201210 7.013131 4.499989 5.239776 4.198453 43 H 6.851319 5.681491 6.554651 8.256405 9.349858 44 H 7.084282 8.241215 3.660996 4.503379 6.693451 45 H 7.965580 6.714116 7.399064 9.219558 11.192517 46 H 5.501310 4.985567 4.180521 5.836408 9.387913 47 H 9.694011 8.522893 8.729799 10.630685 13.272396 48 H 7.810916 7.253093 6.257735 7.893407 11.812388 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425170 7.546622 0.000000 44 H 5.448649 4.162932 9.269402 0.000000 45 H 11.588280 9.300225 2.293916 10.228378 0.000000 46 H 8.327647 7.851209 4.769575 7.335974 4.296035 47 H 13.103422 11.190516 4.728495 11.396090 2.463272 48 H 10.347322 10.043376 6.330127 8.910575 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489711 4.303030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864018 0.0632085 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8828124145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8284516507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000001125 -0.000000278 2 9 0.000000270 -0.000000077 0.000000158 3 9 0.000000671 0.000000939 0.000000739 4 8 -0.000000586 0.000000602 0.000000520 5 7 0.000001433 -0.000000137 0.000000076 6 7 0.000000637 -0.000000278 -0.000001453 7 7 -0.000000050 -0.000000456 0.000000365 8 7 -0.000001146 -0.000000437 0.000000749 9 7 0.000000637 -0.000000158 -0.000000940 10 6 0.000000346 0.000000308 -0.000000654 11 6 -0.000000773 -0.000000329 0.000000337 12 6 -0.000000572 -0.000000168 0.000000622 13 6 0.000000480 0.000000305 0.000000787 14 6 0.000000031 0.000000652 -0.000000401 15 6 -0.000000409 0.000000081 0.000000123 16 6 -0.000000491 0.000000371 -0.000000230 17 6 -0.000000259 0.000000485 0.000000359 18 6 0.000000009 -0.000000633 -0.000000489 19 6 0.000000817 0.000000365 0.000000863 20 6 0.000000378 0.000000971 0.000000434 21 6 -0.000000207 0.000001355 0.000000882 22 6 -0.000000124 -0.000000225 -0.000000479 23 6 -0.000001732 0.000000535 0.000000006 24 6 -0.000000138 -0.000000350 -0.000000330 25 6 0.000001179 0.000000636 0.000001999 26 6 -0.000000409 -0.000000913 -0.000000290 27 6 0.000000040 -0.000000452 -0.000000116 28 6 0.000000969 -0.000000520 -0.000000686 29 6 -0.000000300 0.000000030 -0.000000971 30 6 0.000000007 -0.000000443 -0.000000384 31 6 -0.000000915 -0.000000870 -0.000000082 32 1 -0.000000034 0.000000031 -0.000000551 33 1 0.000000275 -0.000000400 0.000000120 34 1 0.000000553 0.000000025 0.000000454 35 1 -0.000000406 0.000000201 -0.000000432 36 1 -0.000000411 0.000000461 -0.000000347 37 1 -0.000000360 0.000000126 -0.000000426 38 1 -0.000000123 0.000000055 0.000000272 39 1 -0.000000313 0.000000716 0.000000069 40 1 -0.000000239 0.000000369 0.000000107 41 1 -0.000000320 0.000001024 0.000000422 42 1 0.000000821 -0.000000300 0.000000686 43 1 -0.000000084 -0.000000994 -0.000000468 44 1 0.000000426 0.000000317 0.000001055 45 1 0.000000119 -0.000000746 -0.000000910 46 1 -0.000000201 -0.000000040 -0.000000171 47 1 -0.000000053 -0.000000830 -0.000000938 48 1 -0.000000036 -0.000000080 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000907 RMS 0.000000234 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 17 DE= -6.55D-11 DEPred=-9.76D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.84D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00317 0.00358 0.00533 0.00716 Eigenvalues --- 0.00902 0.00989 0.01322 0.01344 0.01508 Eigenvalues --- 0.01799 0.01813 0.01859 0.02040 0.02048 Eigenvalues --- 0.02061 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02174 0.02178 0.02198 0.02201 0.02205 Eigenvalues --- 0.02223 0.02242 0.02247 0.02253 0.02266 Eigenvalues --- 0.02442 0.02485 0.02510 0.02793 0.03807 Eigenvalues --- 0.04114 0.04880 0.05225 0.05350 0.05658 Eigenvalues --- 0.05665 0.05709 0.05893 0.06472 0.06643 Eigenvalues --- 0.07312 0.07921 0.08285 0.09211 0.12742 Eigenvalues --- 0.14668 0.15465 0.15903 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16070 0.16114 0.16597 0.16708 0.17049 Eigenvalues --- 0.17605 0.19230 0.20414 0.21931 0.22144 Eigenvalues --- 0.22611 0.22794 0.23435 0.23842 0.24122 Eigenvalues --- 0.24460 0.24789 0.24930 0.25004 0.25043 Eigenvalues --- 0.25241 0.25486 0.25932 0.26445 0.27385 Eigenvalues --- 0.27766 0.28725 0.29534 0.30592 0.31633 Eigenvalues --- 0.32810 0.33245 0.34213 0.34416 0.34455 Eigenvalues --- 0.34472 0.34598 0.34751 0.34860 0.35334 Eigenvalues --- 0.35345 0.35395 0.35455 0.35485 0.35560 Eigenvalues --- 0.35654 0.35894 0.35938 0.36037 0.36174 Eigenvalues --- 0.37068 0.41230 0.41551 0.42403 0.42847 Eigenvalues --- 0.43257 0.44449 0.44746 0.45471 0.45939 Eigenvalues --- 0.46505 0.46645 0.47096 0.47432 0.47649 Eigenvalues --- 0.48539 0.49230 0.49402 0.49709 0.52184 Eigenvalues --- 0.52924 0.53694 0.56220 0.56859 0.60536 Eigenvalues --- 0.64011 0.66554 1.27369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.09982756D-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= 1.74755598D-03 Quartic linear search produced a step of -0.18679. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 0.00000 0.00000 -0.00000 -0.00000 3.30914 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65864 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 0.00000 2.44875 R11 2.59845 0.00000 0.00000 -0.00000 0.00000 2.59845 R12 2.50177 0.00000 -0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 -0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 -0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90677 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A15 1.93896 -0.00000 -0.00000 0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 -0.00000 -0.00000 -0.00000 1.89541 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 0.00000 2.17742 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 -0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 -0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 -0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 -0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 -0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 0.00000 2.21419 A57 1.92215 0.00000 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2.09037 A76 2.10345 0.00000 -0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08909 -0.00000 -0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A82 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11969 D3 -0.00488 -0.00000 -0.00000 -0.00001 -0.00001 -0.00489 D4 3.12466 -0.00000 -0.00000 0.00000 0.00000 3.12466 D5 -2.84073 -0.00000 -0.00000 -0.00000 -0.00000 -2.84073 D6 -0.75671 -0.00000 -0.00000 0.00000 -0.00000 -0.75671 D7 1.35659 -0.00000 -0.00000 -0.00000 -0.00000 1.35659 D8 3.00338 -0.00000 0.00000 -0.00000 -0.00000 3.00338 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 -0.00000 0.00000 0.00000 3.12871 D13 1.93476 0.00000 0.00000 -0.00001 -0.00000 1.93476 D14 -2.27252 -0.00000 0.00000 -0.00001 -0.00001 -2.27252 D15 -0.20212 -0.00000 0.00000 -0.00001 -0.00000 -0.20213 D16 -0.02281 0.00000 0.00000 0.00001 0.00001 -0.02280 D17 3.12438 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D18 -2.99027 0.00000 -0.00000 0.00001 0.00001 -2.99025 D19 0.15692 0.00000 -0.00000 0.00001 0.00000 0.15693 D20 -0.00406 -0.00000 -0.00000 -0.00001 -0.00001 -0.00407 D21 3.12029 -0.00000 -0.00000 -0.00000 -0.00000 3.12029 D22 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00339 -0.00000 -0.00000 -0.00001 -0.00001 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01913 -0.00000 -0.00000 -0.00001 -0.00001 0.01911 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00001 0.00002 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 -0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 -0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 -0.00000 0.00001 0.00000 -2.99197 D33 -2.98232 0.00000 -0.00000 0.00000 0.00000 -2.98232 D34 -0.82892 -0.00000 -0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 -0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 -0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 -0.00000 0.00000 0.00000 -2.93744 D38 -0.88693 -0.00000 -0.00000 0.00000 0.00000 -0.88692 D39 1.24456 -0.00000 0.00000 0.00000 0.00000 1.24456 D40 -0.83597 -0.00000 0.00000 0.00000 0.00000 -0.83596 D41 -2.94448 -0.00000 0.00000 0.00000 0.00000 -2.94448 D42 -2.98213 0.00000 0.00000 0.00000 0.00000 -2.98213 D43 1.22053 0.00000 0.00000 0.00000 0.00000 1.22053 D44 -0.88798 0.00000 0.00000 0.00000 0.00000 -0.88798 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88037 D46 -2.96090 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21377 0.00000 0.00000 0.00000 0.00000 1.21378 D48 -3.04313 0.00000 0.00000 -0.00000 0.00000 -3.04313 D49 0.09162 0.00000 0.00000 -0.00000 0.00000 0.09162 D50 1.17098 0.00000 0.00000 -0.00000 -0.00000 1.17098 D51 -1.97745 0.00000 0.00000 -0.00000 0.00000 -1.97745 D52 -0.94037 -0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19437 -0.00000 0.00000 -0.00000 -0.00000 2.19437 D54 1.11662 0.00000 -0.00000 0.00001 0.00000 1.11662 D55 -0.98062 0.00000 -0.00000 0.00001 0.00000 -0.98062 D56 -3.07557 0.00000 -0.00000 0.00001 0.00001 -3.07556 D57 -1.04776 -0.00000 -0.00000 0.00000 0.00000 -1.04776 D58 3.13818 -0.00000 -0.00000 0.00000 0.00000 3.13819 D59 1.04324 0.00000 -0.00000 0.00001 0.00000 1.04324 D60 -3.11975 -0.00000 -0.00000 0.00001 0.00000 -3.11974 D61 1.06620 -0.00000 -0.00000 0.00001 0.00000 1.06620 D62 -1.02875 0.00000 -0.00000 0.00001 0.00000 -1.02874 D63 1.88757 0.00000 -0.00000 0.00001 0.00001 1.88758 D64 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0.00000 -0.00000 -0.00000 3.13949 D101 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12942 D102 0.02674 -0.00000 0.00000 -0.00001 -0.00000 0.02673 D103 0.00919 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11784 -0.00000 0.00000 -0.00001 -0.00000 -3.11785 D105 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D106 -0.00750 0.00000 -0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 -0.00000 -0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 -0.00000 0.00000 0.00000 3.13700 D109 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 -0.00000 0.00000 0.00000 3.12287 D112 -0.01192 0.00000 -0.00000 0.00000 0.00000 -0.01192 D113 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D116 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 -0.00000 0.00000 0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.008523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745742 -1.671849 2.621712 2 9 0 -3.554162 -0.958779 1.771970 3 9 0 -6.963789 -0.889616 -1.441920 4 8 0 -0.771348 0.245894 -1.229459 5 7 0 -2.101962 1.983028 0.745677 6 7 0 1.547135 -1.082999 0.259981 7 7 0 -1.826992 2.687784 -0.372907 8 7 0 -3.686338 3.488554 0.624253 9 7 0 8.584622 0.992364 -1.721462 10 6 0 -1.491790 -0.228682 -0.118119 11 6 0 -0.879071 -1.600224 0.290956 12 6 0 -1.349062 0.787610 1.042869 13 6 0 -2.971510 -0.419832 -0.464533 14 6 0 -0.803578 -2.548642 -0.906770 15 6 0 0.480108 -1.430937 0.907706 16 6 0 -3.931949 -0.771257 0.483801 17 6 0 -3.423578 -0.236800 -1.772290 18 6 0 2.643291 -0.980277 1.083774 19 6 0 -5.275578 -0.934686 0.187760 20 6 0 -4.761716 -0.391411 -2.121642 21 6 0 -3.218906 2.462699 1.314791 22 6 0 2.395881 -1.261436 2.404875 23 6 0 -5.668773 -0.737683 -1.129727 24 6 0 3.928004 -0.574166 0.501538 25 6 0 -2.805234 3.579441 -0.398409 26 6 0 5.127247 -0.656810 1.224516 27 6 0 3.959561 -0.086050 -0.813431 28 6 0 6.326041 -0.253803 0.657957 29 6 0 5.153727 0.318186 -1.390268 30 6 0 6.345007 0.238234 -0.655513 31 6 0 7.579629 0.653846 -1.243919 32 1 0 -1.545340 -2.022943 1.050783 33 1 0 -0.293429 1.048731 1.149657 34 1 0 -1.717360 0.385042 1.985309 35 1 0 -0.124135 -2.144626 -1.658502 36 1 0 -1.791741 -2.677222 -1.356472 37 1 0 -0.434541 -3.527930 -0.590859 38 1 0 -0.965726 1.199965 -1.302751 39 1 0 -2.690572 0.027767 -2.526457 40 1 0 -5.988683 -1.203351 0.958396 41 1 0 -5.104458 -0.247465 -3.140504 42 1 0 -3.640780 2.041865 2.216507 43 1 0 3.077532 -1.238512 3.243620 44 1 0 -2.874492 4.321618 -1.181363 45 1 0 5.129675 -1.052054 2.235685 46 1 0 3.029776 -0.028274 -1.369618 47 1 0 7.251800 -0.321714 1.220355 48 1 0 5.173410 0.698222 -2.406776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749963 4.686088 0.000000 4 O 4.561887 4.266600 6.299273 0.000000 5 N 4.998705 3.437498 6.055990 2.947768 0.000000 6 N 2.562566 5.322103 8.681571 3.059371 4.790859 7 N 5.881590 4.569578 6.350375 2.794797 1.350379 8 N 7.089635 4.594942 5.846291 4.737960 2.188972 9 N 9.349290 12.781279 15.664388 9.398587 11.012323 10 C 3.820465 2.891169 5.668514 1.406889 2.451554 11 C 2.842106 3.124255 6.366444 2.394038 3.813388 12 C 3.595815 2.905844 6.364937 2.406385 1.443678 13 C 4.991033 2.373161 4.136940 2.422606 2.827447 14 C 3.952132 4.155602 6.402105 2.813290 4.995240 15 C 1.751119 4.152737 7.824664 2.990882 4.283514 16 C 5.221352 1.355458 3.593670 3.736209 3.317155 17 C 6.224938 3.619404 3.615025 2.749906 3.607556 18 C 2.538546 6.235584 9.933948 4.302824 5.604722 19 C 6.536346 2.339566 2.346901 4.867275 4.346971 20 C 7.380449 4.115861 2.357828 4.138259 4.575344 21 C 5.875454 3.468129 5.732505 4.168690 1.342214 22 C 1.714181 5.991259 10.126179 5.050917 5.788789 23 C 7.489457 3.597264 1.340751 4.996213 4.862258 24 C 3.978296 7.598996 11.068319 5.074718 6.554338 25 C 7.021867 5.085950 6.193138 3.992478 2.086160 26 C 4.709569 8.703893 12.383748 6.452153 7.710998 27 C 4.964231 7.993872 10.970883 4.760752 6.591962 28 C 6.083331 9.967769 13.469718 7.361043 8.720226 29 C 6.283833 9.351884 12.177669 5.927697 7.744610 30 C 6.763163 10.262508 13.379630 7.139466 8.738360 31 C 8.188649 11.647209 14.626431 8.360948 9.972885 32 H 2.800025 2.384937 6.071045 3.308502 4.055948 33 H 3.263185 3.879401 7.413984 2.556002 2.075308 34 H 3.271495 2.285872 6.394972 3.353958 2.058680 35 H 4.393226 4.993943 6.957213 2.513473 5.170049 36 H 4.824474 3.980745 5.472926 3.098700 5.121836 37 H 3.893419 4.681403 7.093383 3.842264 5.910776 38 H 5.155370 4.562246 6.353146 0.976426 2.469874 39 H 6.418769 4.493945 4.503132 2.326629 3.856990 40 H 6.952596 2.578490 2.609746 5.840172 5.030393 41 H 8.334077 5.200172 2.598972 4.761443 5.393745 42 H 5.761722 3.034631 5.746308 4.830511 2.129498 43 H 2.451896 6.798777 11.086213 6.084880 6.591297 44 H 7.968131 6.088244 6.629267 4.586617 3.127186 45 H 4.444326 8.696710 12.641322 6.965197 7.983009 46 H 4.883530 7.354159 10.030875 3.813574 5.903774 47 H 6.790836 10.838771 14.473879 8.408012 9.645208 48 H 7.106840 9.817235 12.278589 6.077073 8.032417 6 7 8 9 10 6 N 0.000000 7 N 5.099419 0.000000 8 N 6.958522 2.256708 0.000000 9 N 7.599965 10.634601 12.740086 0.000000 10 C 3.179289 2.946702 4.380069 10.275978 0.000000 11 C 2.480918 4.441427 5.821297 10.016627 1.556885 12 C 3.535540 2.417334 3.596275 10.313172 1.549553 13 C 4.624161 3.312944 4.119698 11.709754 1.531703 14 C 3.005872 5.362140 6.863095 10.066813 2.545156 15 C 1.295821 4.891476 6.452984 8.858219 2.527076 16 C 5.492507 4.138811 4.269197 12.831137 2.571201 17 C 5.436374 3.613938 4.437423 12.071052 2.543257 18 C 1.375043 5.963222 7.761817 6.860034 4.371307 19 C 6.824706 5.032830 4.720303 14.123164 3.861225 20 C 6.778792 4.599144 4.873449 13.423848 3.838360 21 C 6.033220 2.199186 1.322011 12.276155 3.504240 22 C 2.313607 6.414442 7.920000 7.772180 4.748269 23 C 7.356620 5.202488 4.986740 14.370194 4.327774 24 C 2.446589 6.672702 8.631278 5.392572 5.466031 25 C 6.412094 1.323882 1.352938 11.754669 4.038008 26 C 3.732180 7.880324 9.758259 4.832391 6.767392 27 C 2.822396 6.432138 8.561804 4.835151 5.497365 28 C 4.866610 8.728548 10.688971 3.509381 7.856296 29 C 4.206441 7.441804 9.605013 3.512157 6.788248 30 C 5.059976 8.535908 10.622159 2.592457 7.869065 31 C 6.455179 9.663337 11.766378 1.163035 9.183514 32 H 3.327501 4.929216 5.928102 10.926735 2.142095 33 H 2.953552 2.712289 4.211961 9.330931 2.162200 34 H 3.973516 3.297851 3.919328 10.965392 2.202714 35 H 2.756950 5.282486 7.045068 9.256733 2.813201 36 H 4.037643 5.454533 6.747560 11.012174 2.760224 37 H 3.260162 6.373501 7.828265 10.151680 3.496611 38 H 3.737449 1.954480 4.043849 9.561776 1.929023 39 H 5.191936 3.529764 4.784932 11.344975 2.702395 40 H 7.569070 5.850895 5.237024 14.979453 4.725560 41 H 7.516988 5.197794 5.490200 13.818168 4.710259 42 H 6.364529 3.226780 2.151803 12.886795 3.901798 43 H 3.356843 7.249098 8.657723 7.743183 5.761922 44 H 7.130087 2.102444 2.147868 11.945163 4.873150 45 H 4.091327 8.317834 10.046687 5.636960 7.075460 46 H 2.442593 5.653193 7.838991 5.658782 4.695845 47 H 5.834816 9.696392 11.598118 3.486761 8.845933 48 H 4.840890 7.556494 9.770784 3.491782 7.107882 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518410 2.522403 0.000000 14 C 1.529623 3.902464 3.070397 0.000000 15 C 1.502134 2.878555 3.849551 2.487858 0.000000 16 C 3.169297 3.068213 1.394733 3.857395 4.481196 17 C 3.548299 3.643920 1.395742 3.599742 4.883350 18 C 3.663321 4.366460 5.851268 4.278193 2.216631 19 C 4.447793 4.372075 2.449344 4.878692 5.821727 20 C 4.728297 4.801086 2.439602 4.668664 6.142824 21 C 4.799001 2.525111 3.396496 5.990216 5.385984 22 C 3.912638 4.480876 6.144159 4.781258 2.437300 23 C 5.069868 5.070167 2.796201 5.196096 6.514635 24 C 4.919869 5.476760 6.968530 5.316931 3.575894 25 C 5.569045 3.462954 4.003275 6.466720 6.132153 26 C 6.151212 6.637915 8.276406 6.579976 4.721815 27 C 5.188906 5.691274 6.947869 5.362887 4.108238 28 C 7.339017 7.754992 9.366536 7.651543 5.968496 29 C 6.549920 6.958935 8.211037 6.628873 5.493890 30 C 7.514188 7.898418 9.341681 7.676722 6.294983 31 C 8.887423 9.217854 10.634226 8.980410 7.705778 32 H 1.095419 2.817409 2.626805 2.158376 2.115037 33 H 2.845576 1.092680 3.454621 4.174953 2.608764 34 H 2.741321 1.088989 2.867480 4.219671 3.047602 35 H 2.160252 4.170835 3.536668 1.090859 2.731279 36 H 2.169543 4.237672 2.698745 1.093267 3.441080 37 H 2.165931 4.704179 4.014031 1.093157 2.734896 38 H 3.223115 2.412243 2.711000 3.772950 3.728029 39 H 3.724206 3.888072 2.128569 3.580785 4.896376 40 H 5.168281 5.049470 3.426654 5.672211 6.472992 41 H 5.608812 5.716204 3.426368 5.364938 6.998285 42 H 4.959798 2.864010 3.700791 6.235170 5.545722 43 H 4.950127 5.342584 7.142236 5.831396 3.498590 44 H 6.420096 4.445600 4.796312 7.180847 6.979214 45 H 6.339360 6.839679 8.562715 6.878829 4.850315 46 H 4.528533 5.065568 6.081770 4.610974 3.695195 47 H 8.283081 8.673922 10.361686 8.623977 6.869056 48 H 7.013782 7.379071 8.447608 6.965381 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373612 0.000000 18 C 6.605864 6.746610 0.000000 19 C 1.385528 2.785452 7.969529 0.000000 20 C 2.760640 1.391605 8.090462 2.427456 0.000000 21 C 3.414300 4.106002 6.802412 4.128234 4.726022 22 C 6.631156 7.236345 1.373161 7.992099 8.513372 23 C 2.370898 2.388445 8.605164 1.388952 1.388003 24 C 7.862444 7.702589 1.467792 9.215983 9.078861 25 C 4.579996 4.102876 7.257708 5.179144 4.750266 26 C 9.090147 9.070494 2.508879 10.458051 10.443122 27 C 8.026720 7.446668 2.476205 9.327933 8.824133 28 C 10.272509 10.047958 3.777794 11.631089 11.431686 29 C 9.340692 8.603726 3.756219 10.622159 9.967670 30 C 10.389077 9.843683 4.267621 11.710031 11.220752 31 C 11.727420 11.051832 5.697013 13.031864 12.416592 32 H 2.753922 3.832470 4.316580 3.980425 4.803254 33 H 4.122445 4.470816 3.570089 5.448026 5.721975 34 H 2.914783 4.173418 4.657482 4.199259 5.170883 35 H 4.579853 3.813013 4.066255 5.604463 4.979500 36 H 3.405848 2.965039 5.338907 4.190251 3.825071 37 H 4.581048 4.600180 4.332202 5.546783 5.559271 38 H 3.984465 2.885446 4.844993 5.035194 4.196737 39 H 3.352777 1.084464 6.519203 3.869825 2.151563 40 H 2.154554 3.869190 8.635766 1.083780 3.413404 41 H 3.845091 2.167367 8.854894 3.402778 1.084561 42 H 3.316732 4.598913 7.064416 3.955785 5.098713 43 H 7.547698 8.272074 2.218149 8.899720 9.537160 44 H 5.461535 4.629240 7.980405 5.938723 5.163175 45 H 9.233687 9.480857 2.741197 10.605520 10.828775 46 H 7.242430 6.469266 2.659852 8.498582 7.836118 47 H 11.216989 11.087237 4.657330 12.584800 12.469899 48 H 9.665525 8.670931 4.626316 10.889414 9.998766 21 22 23 24 25 21 C 0.000000 22 C 6.825196 0.000000 23 C 4.713805 8.820792 0.000000 24 C 7.807833 2.538195 9.735805 0.000000 25 C 2.086455 7.638331 5.231849 7.962340 0.000000 26 C 8.910542 3.036310 11.050024 1.402751 9.138051 27 C 7.909225 3.766181 9.655541 1.402996 7.705227 28 C 9.945694 4.417375 12.136948 2.424392 9.959410 29 C 9.056339 4.950155 10.877005 2.424380 8.658212 30 C 10.014928 5.216376 12.062678 2.800118 9.744572 31 C 11.243991 6.622179 13.321770 4.229539 10.822171 32 H 4.794946 4.236352 4.838308 5.688420 5.922348 33 H 3.253459 3.760962 6.105833 4.568845 3.887181 34 H 2.649696 4.450357 5.155349 5.915386 4.131558 35 H 6.296469 4.862257 5.744745 4.853036 6.445237 36 H 5.965840 5.804168 4.341037 6.371070 6.410218 37 H 6.875451 4.703477 5.955925 5.380507 7.494795 38 H 3.677342 5.577220 5.089505 5.509228 3.140626 39 H 4.578561 7.200839 3.377344 7.303193 4.141996 40 H 4.608536 8.508619 2.163203 9.947124 5.903420 41 H 5.545264 9.382668 2.145224 9.744567 5.239344 42 H 1.080819 6.883935 4.799577 8.189703 3.146437 43 H 7.554103 1.081048 9.791570 2.946807 8.431132 44 H 3.131292 8.473986 5.779896 8.548381 1.081036 45 H 9.104963 2.747016 11.315092 2.163251 9.557824 46 H 7.242722 4.021108 8.730725 2.146168 6.928650 47 H 10.835016 5.085874 13.139145 3.409992 10.907949 48 H 9.348498 5.891258 11.011158 3.410030 8.717438 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813216 6.126236 8.077301 7.504473 8.383432 33 H 5.683150 4.819684 6.764299 6.054454 6.927075 34 H 6.965120 6.346834 8.177180 7.655771 8.485119 35 H 6.172714 4.650640 7.109568 5.830371 6.966621 36 H 7.656106 6.331393 8.708000 7.563937 8.671672 37 H 6.517085 5.586072 7.614782 6.830842 7.755671 38 H 6.852664 5.113875 7.689452 6.183276 7.402071 39 H 8.698088 6.868164 9.566560 7.931475 9.229648 40 H 11.132539 10.166380 12.354931 11.488455 12.522091 41 H 11.131431 9.359367 12.045109 10.421787 11.726096 42 H 9.227414 8.454213 10.345853 9.660396 10.545972 43 H 2.935385 4.308805 4.267096 5.311009 5.297207 44 H 9.726296 8.140466 10.438744 8.973484 10.097015 45 H 1.085673 3.405795 2.134882 3.876297 3.391298 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238336 3.318469 0.000000 34 H 9.845516 2.588691 1.779432 0.000000 35 H 8.206785 3.061839 4.255813 4.713274 0.000000 36 H 9.946420 2.506726 4.733746 4.533266 1.776454 37 H 9.063148 2.488744 4.898482 4.857326 1.774752 38 H 8.562990 4.032643 2.547383 3.469927 3.467149 39 H 10.368891 4.279441 4.505827 4.629343 3.472641 40 H 13.870778 4.519244 6.127347 4.671375 6.490538 41 H 12.856728 5.778108 6.575074 6.176282 5.531652 42 H 11.823651 4.719369 3.650924 2.549129 6.701433 43 H 6.632338 5.176370 4.580342 5.216346 5.924737 44 H 11.079040 6.855842 4.775702 5.182991 7.043042 45 H 4.584760 6.848536 5.916318 7.000702 6.630304 46 H 4.602419 5.546956 4.307014 5.827664 3.809141 47 H 2.670550 8.961730 7.669002 9.029424 8.124977 48 H 2.672845 8.031255 6.531263 8.177482 6.058521 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964564 4.810607 0.000000 39 H 3.081189 4.634566 2.417974 0.000000 40 H 5.014503 6.217102 6.009893 4.953523 0.000000 41 H 4.478905 6.250622 4.754103 2.505924 4.300762 42 H 6.201203 7.013123 4.499987 5.239771 4.198443 43 H 6.851317 5.681488 6.554662 8.256408 9.349852 44 H 7.084262 8.241205 3.660989 4.503361 6.693432 45 H 7.965599 6.714150 7.399057 9.219560 11.192509 46 H 5.501284 4.985534 4.180559 5.836419 9.387921 47 H 9.694024 8.522919 8.729794 10.630687 13.272389 48 H 7.810895 7.253070 6.257764 7.893417 11.812395 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425170 7.546625 0.000000 44 H 5.448623 4.162931 9.269418 0.000000 45 H 11.588281 9.300193 2.293903 10.228356 0.000000 46 H 8.327655 7.851247 4.769583 7.336033 4.296035 47 H 13.103424 11.190492 4.728492 11.396077 2.463271 48 H 10.347330 10.043409 6.330136 8.910632 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489711 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864024 0.0632085 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832085001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8288476990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2021 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 396. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1270 577. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000205 -0.000000110 -0.000000250 2 9 0.000000107 -0.000000043 0.000000135 3 9 0.000000291 0.000000933 0.000000643 4 8 0.000000004 0.000000359 0.000000480 5 7 0.000001359 0.000000034 0.000000823 6 7 0.000000160 0.000000199 -0.000000913 7 7 -0.000000151 0.000000683 0.000001252 8 7 0.000000873 0.000000750 0.000001615 9 7 0.000000302 -0.000000281 -0.000000797 10 6 0.000000085 0.000000240 -0.000000516 11 6 -0.000000389 -0.000000391 0.000000118 12 6 -0.000000191 -0.000000209 0.000000690 13 6 0.000000052 0.000000197 0.000000543 14 6 -0.000000138 0.000000494 -0.000000393 15 6 -0.000000170 -0.000000774 -0.000000212 16 6 -0.000000315 0.000000281 -0.000000039 17 6 -0.000000281 0.000000562 0.000000292 18 6 0.000000048 -0.000000353 -0.000000400 19 6 0.000000484 0.000000389 0.000000666 20 6 0.000000168 0.000000924 0.000000416 21 6 -0.000000737 -0.000000227 0.000000358 22 6 0.000000068 -0.000000971 -0.000000562 23 6 -0.000001089 0.000000542 0.000000176 24 6 -0.000000089 -0.000000305 -0.000000383 25 6 -0.000000117 0.000000026 -0.000000091 26 6 -0.000000192 -0.000000851 -0.000000407 27 6 0.000000034 -0.000000337 -0.000000240 28 6 0.000000620 -0.000000516 -0.000000780 29 6 -0.000000198 -0.000000065 -0.000000748 30 6 -0.000000026 -0.000000478 -0.000000406 31 6 -0.000000546 -0.000000705 -0.000000252 32 1 -0.000000034 0.000000063 -0.000000447 33 1 0.000000300 -0.000000368 0.000000185 34 1 0.000000512 -0.000000112 0.000000349 35 1 -0.000000364 0.000000258 -0.000000439 36 1 -0.000000368 0.000000428 -0.000000332 37 1 -0.000000343 0.000000123 -0.000000522 38 1 -0.000000150 0.000000134 0.000000324 39 1 -0.000000340 0.000000682 0.000000158 40 1 -0.000000180 0.000000352 0.000000217 41 1 -0.000000312 0.000001025 0.000000441 42 1 0.000000705 -0.000000310 0.000000753 43 1 0.000000059 -0.000001013 -0.000000482 44 1 0.000000386 0.000000497 0.000001095 45 1 0.000000140 -0.000000812 -0.000000833 46 1 -0.000000171 -0.000000031 -0.000000214 47 1 0.000000014 -0.000000852 -0.000000843 48 1 -0.000000085 -0.000000059 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000143 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 18 DE= -5.78D-11 DEPred=-5.01D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.51D-05 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00322 0.00362 0.00538 0.00699 Eigenvalues --- 0.00886 0.00991 0.01306 0.01364 0.01507 Eigenvalues --- 0.01801 0.01818 0.01872 0.02043 0.02046 Eigenvalues --- 0.02061 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02179 0.02198 0.02201 0.02204 Eigenvalues --- 0.02223 0.02243 0.02247 0.02253 0.02267 Eigenvalues --- 0.02441 0.02488 0.02511 0.02792 0.03961 Eigenvalues --- 0.04161 0.04875 0.05204 0.05390 0.05651 Eigenvalues --- 0.05671 0.05707 0.05915 0.06456 0.06637 Eigenvalues --- 0.07299 0.07920 0.08296 0.09218 0.12738 Eigenvalues --- 0.14727 0.15600 0.15905 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16069 0.16109 0.16601 0.16817 0.16992 Eigenvalues --- 0.17462 0.19202 0.20475 0.22017 0.22249 Eigenvalues --- 0.22700 0.22807 0.23432 0.23877 0.24117 Eigenvalues --- 0.24430 0.24797 0.24918 0.24978 0.25019 Eigenvalues --- 0.25248 0.25428 0.25964 0.26224 0.27456 Eigenvalues --- 0.27854 0.28792 0.29530 0.30692 0.31520 Eigenvalues --- 0.32601 0.33283 0.34228 0.34420 0.34460 Eigenvalues --- 0.34478 0.34610 0.34727 0.34892 0.35333 Eigenvalues --- 0.35347 0.35406 0.35454 0.35487 0.35521 Eigenvalues --- 0.35563 0.35891 0.35923 0.36044 0.36181 Eigenvalues --- 0.37110 0.41147 0.41553 0.42365 0.42800 Eigenvalues --- 0.43305 0.44577 0.44855 0.45395 0.45998 Eigenvalues --- 0.46515 0.46728 0.47078 0.47416 0.47638 Eigenvalues --- 0.48302 0.49222 0.49592 0.49826 0.52084 Eigenvalues --- 0.52964 0.53678 0.56214 0.56539 0.60747 Eigenvalues --- 0.63886 0.65777 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.33007065D-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= 1.63869873D-03 Quartic linear search produced a step of -0.08656. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 0.00000 2.44875 R11 2.59845 0.00000 -0.00000 0.00000 0.00000 2.59845 R12 2.50177 -0.00000 -0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 -0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 -0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 -0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90677 A14 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 -0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 -0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 0.00000 2.17742 A39 2.08187 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1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11055 A59 2.25042 0.00000 -0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 -0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 -0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 -0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 -0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 -0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 -0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 -0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 -0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00529 -0.00000 -0.00000 -0.00001 -0.00001 0.00528 D2 -3.11969 -0.00000 -0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12466 0.00000 -0.00000 0.00001 0.00001 3.12467 D5 -2.84073 -0.00000 0.00000 -0.00000 -0.00000 -2.84073 D6 -0.75671 -0.00000 0.00000 -0.00000 -0.00000 -0.75671 D7 1.35659 0.00000 0.00000 -0.00000 -0.00000 1.35659 D8 3.00338 -0.00000 0.00000 -0.00000 -0.00000 3.00338 D9 0.01532 -0.00000 -0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 -0.00000 0.00000 0.00000 -1.01759 D11 1.05832 0.00000 -0.00000 -0.00000 -0.00000 1.05832 D12 3.12871 -0.00000 -0.00000 -0.00000 -0.00000 3.12871 D13 1.93476 -0.00000 0.00000 -0.00001 -0.00001 1.93475 D14 -2.27252 -0.00000 0.00000 -0.00001 -0.00001 -2.27253 D15 -0.20213 -0.00000 0.00000 -0.00001 -0.00001 -0.20214 D16 -0.02280 -0.00000 -0.00000 -0.00001 -0.00001 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99025 -0.00000 -0.00000 -0.00000 -0.00000 -2.99026 D19 0.15693 0.00000 -0.00000 0.00001 0.00001 0.15693 D20 -0.00407 0.00000 0.00000 0.00000 0.00001 -0.00407 D21 3.12029 0.00000 0.00000 -0.00000 -0.00000 3.12029 D22 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D23 -3.12589 -0.00000 -0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D25 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D26 0.01911 0.00000 0.00000 0.00001 0.00001 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 -0.00000 -0.00001 -0.00001 -0.00968 D29 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 -0.00000 0.00001 0.00001 -0.91269 D31 1.24070 -0.00000 -0.00000 0.00000 0.00000 1.24070 D32 -2.99197 -0.00000 -0.00000 0.00001 0.00000 -2.99197 D33 -2.98232 0.00000 -0.00000 0.00001 0.00001 -2.98231 D34 -0.82892 0.00000 -0.00000 0.00001 0.00000 -0.82892 D35 1.22159 0.00000 -0.00000 0.00001 0.00001 1.22160 D36 1.19235 -0.00000 -0.00000 0.00000 0.00000 1.19236 D37 -2.93744 -0.00000 -0.00000 0.00000 0.00000 -2.93743 D38 -0.88692 -0.00000 -0.00000 0.00000 0.00000 -0.88692 D39 1.24456 0.00000 -0.00000 0.00000 0.00000 1.24456 D40 -0.83596 -0.00000 -0.00000 0.00000 0.00000 -0.83596 D41 -2.94448 0.00000 -0.00000 0.00000 0.00000 -2.94448 D42 -2.98213 -0.00000 -0.00000 -0.00000 -0.00000 -2.98213 D43 1.22053 -0.00000 -0.00000 -0.00000 -0.00000 1.22053 D44 -0.88798 0.00000 -0.00000 0.00000 0.00000 -0.88798 D45 -0.88037 -0.00000 -0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 -0.00000 0.00000 -0.00000 -2.96089 D47 1.21378 0.00000 -0.00000 0.00000 0.00000 1.21378 D48 -3.04313 0.00000 -0.00000 0.00000 0.00000 -3.04312 D49 0.09162 0.00000 -0.00000 0.00000 0.00000 0.09162 D50 1.17098 -0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97745 0.00000 -0.00000 0.00000 0.00000 -1.97745 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19437 0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 -0.00000 -0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 -0.00000 0.00000 0.00000 -0.98061 D56 -3.07556 -0.00000 -0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 -0.00000 0.00000 0.00000 -1.04775 D58 3.13819 0.00000 -0.00000 0.00000 0.00000 3.13819 D59 1.04324 0.00000 -0.00000 0.00001 0.00000 1.04325 D60 -3.11974 -0.00000 -0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 -0.00000 0.00000 0.00000 1.06621 D62 -1.02874 -0.00000 -0.00000 0.00000 0.00000 -1.02874 D63 1.88758 -0.00000 -0.00000 0.00000 0.00000 1.88758 D64 -1.23549 0.00000 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-0.00000 -3.14135 D83 3.13546 -0.00000 -0.00000 -0.00000 -0.00000 3.13545 D84 -0.00709 -0.00000 -0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 -0.00000 -0.00000 -0.00001 -0.00001 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00001 -0.00001 -3.12450 D87 3.12843 -0.00000 -0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95718 -0.00000 0.00000 -0.00005 -0.00004 -2.95723 D90 0.18740 -0.00000 0.00000 -0.00005 -0.00005 0.18736 D91 0.20200 -0.00000 0.00000 -0.00005 -0.00005 0.20195 D92 -2.93660 -0.00000 0.00000 -0.00005 -0.00005 -2.93665 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02673 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 -0.00000 0.00000 0.00000 3.13095 D106 -0.00749 0.00000 -0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 -0.00000 -0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 -0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 -0.00000 0.00000 0.00000 3.12288 D112 -0.01192 0.00000 -0.00000 0.00000 0.00000 -0.01191 D113 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 -0.00000 0.00000 0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.207079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671868 2.621703 2 9 0 -3.554164 -0.958775 1.771971 3 9 0 -6.963792 -0.889603 -1.441916 4 8 0 -0.771349 0.245890 -1.229463 5 7 0 -2.101951 1.983025 0.745684 6 7 0 1.547132 -1.082997 0.259978 7 7 0 -1.826983 2.687785 -0.372899 8 7 0 -3.686322 3.488558 0.624271 9 7 0 8.584616 0.992373 -1.721460 10 6 0 -1.491789 -0.228686 -0.118122 11 6 0 -0.879072 -1.600229 0.290948 12 6 0 -1.349054 0.787603 1.042869 13 6 0 -2.971511 -0.419832 -0.464533 14 6 0 -0.803578 -2.548642 -0.906782 15 6 0 0.480106 -1.430946 0.907699 16 6 0 -3.931951 -0.771253 0.483802 17 6 0 -3.423580 -0.236799 -1.772290 18 6 0 2.643287 -0.980281 1.083772 19 6 0 -5.275580 -0.934677 0.187763 20 6 0 -4.761719 -0.391406 -2.121641 21 6 0 -3.218894 2.462695 1.314800 22 6 0 2.395878 -1.261457 2.404870 23 6 0 -5.668776 -0.737674 -1.129725 24 6 0 3.928000 -0.574164 0.501540 25 6 0 -2.805225 3.579444 -0.398398 26 6 0 5.127236 -0.656763 1.224534 27 6 0 3.959563 -0.086089 -0.813445 28 6 0 6.326030 -0.253755 0.657974 29 6 0 5.153729 0.318149 -1.390282 30 6 0 6.345002 0.238240 -0.655512 31 6 0 7.579624 0.653854 -1.243918 32 1 0 -1.545343 -2.022951 1.050772 33 1 0 -0.293419 1.048719 1.149653 34 1 0 -1.717349 0.385034 1.985309 35 1 0 -0.124132 -2.144626 -1.658511 36 1 0 -1.791741 -2.677216 -1.356489 37 1 0 -0.434547 -3.527933 -0.590873 38 1 0 -0.965727 1.199962 -1.302752 39 1 0 -2.690574 0.027764 -2.526459 40 1 0 -5.988686 -1.203339 0.958398 41 1 0 -5.104461 -0.247459 -3.140502 42 1 0 -3.640765 2.041860 2.216517 43 1 0 3.077527 -1.238546 3.243616 44 1 0 -2.874482 4.321624 -1.181348 45 1 0 5.129662 -1.051971 2.235716 46 1 0 3.029783 -0.028345 -1.369643 47 1 0 7.251784 -0.321630 1.220385 48 1 0 5.173416 0.698153 -2.406802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749960 4.686088 0.000000 4 O 4.561889 4.266601 6.299273 0.000000 5 N 4.998703 3.437496 6.055996 2.947770 0.000000 6 N 2.562566 5.322102 8.681571 3.059368 4.790847 7 N 5.881591 4.569576 6.350379 2.794802 1.350379 8 N 7.089633 4.594938 5.846301 4.737963 2.188973 9 N 9.349292 12.781276 15.664385 9.398584 11.012307 10 C 3.820464 2.891171 5.668515 1.406889 2.451556 11 C 2.842105 3.124261 6.366445 2.394036 3.813388 12 C 3.595813 2.905845 6.364940 2.406385 1.443678 13 C 4.991032 2.373161 4.136940 2.422605 2.827452 14 C 3.952130 4.155613 6.402110 2.813285 4.995241 15 C 1.751118 4.152740 7.824664 2.990883 4.283511 16 C 5.221351 1.355458 3.593669 3.736209 3.317157 17 C 6.224935 3.619404 3.615025 2.749905 3.607564 18 C 2.538546 6.235582 9.933947 4.302824 5.604710 19 C 6.536344 2.339566 2.346901 4.867275 4.346974 20 C 7.380446 4.115860 2.357828 4.138258 4.575351 21 C 5.875451 3.468122 5.732508 4.168690 1.342214 22 C 1.714180 5.991258 10.126177 5.050920 5.788784 23 C 7.489455 3.597264 1.340751 4.996212 4.862263 24 C 3.978296 7.598994 11.068318 5.074716 6.554322 25 C 7.021868 5.085945 6.193140 3.992481 2.086162 26 C 4.709570 8.703885 12.383745 6.452146 7.710962 27 C 4.964233 7.993876 10.970884 4.760757 6.591970 28 C 6.083332 9.967762 13.469715 7.361036 8.720191 29 C 6.283834 9.351886 12.177670 5.927700 7.744614 30 C 6.763165 10.262505 13.379629 7.139463 8.738343 31 C 8.188651 11.647205 14.626429 8.360944 9.972869 32 H 2.800024 2.384944 6.071043 3.308500 4.055951 33 H 3.263185 3.879403 7.413986 2.556001 2.075308 34 H 3.271489 2.285875 6.394978 3.353958 2.058681 35 H 4.393223 4.993953 6.957223 2.513472 5.170051 36 H 4.824473 3.980758 5.472931 3.098691 5.121837 37 H 3.893417 4.681412 7.093385 3.842261 5.910777 38 H 5.155373 4.562245 6.353144 0.976425 2.469876 39 H 6.418767 4.493945 4.503131 2.326629 3.856999 40 H 6.952595 2.578490 2.609745 5.840172 5.030396 41 H 8.334074 5.200172 2.598972 4.761442 5.393753 42 H 5.761715 3.034622 5.746313 4.830510 2.129497 43 H 2.451894 6.798775 11.086211 6.084885 6.591296 44 H 7.968133 6.088241 6.629271 4.586621 3.127187 45 H 4.444327 8.696699 12.641320 6.965188 7.982958 46 H 4.883531 7.354168 10.030879 3.813589 5.903805 47 H 6.790837 10.838760 14.473875 8.408002 9.645162 48 H 7.106842 9.817240 12.278591 6.077080 8.032436 6 7 8 9 10 6 N 0.000000 7 N 5.099410 0.000000 8 N 6.958510 2.256707 0.000000 9 N 7.599963 10.634586 12.740067 0.000000 10 C 3.179284 2.946705 4.380071 10.275973 0.000000 11 C 2.480918 4.441429 5.821298 10.016625 1.556885 12 C 3.535528 2.417335 3.596276 10.313159 1.549554 13 C 4.624158 3.312948 4.119704 11.709751 1.531703 14 C 3.005875 5.362142 6.863099 10.066811 2.545156 15 C 1.295822 4.891476 6.452982 8.858218 2.527075 16 C 5.492506 4.138812 4.269198 12.831134 2.571202 17 C 5.436372 3.613947 4.437434 12.071049 2.543256 18 C 1.375043 5.963214 7.761805 6.860035 4.371304 19 C 6.824706 5.032832 4.720306 14.123161 3.861225 20 C 6.778791 4.599151 4.873462 13.423846 3.838360 21 C 6.033207 2.199185 1.322012 12.276139 3.504239 22 C 2.313607 6.414442 7.919995 7.772183 4.748269 23 C 7.356619 5.202493 4.986749 14.370191 4.327774 24 C 2.446589 6.672690 8.631261 5.392572 5.466027 25 C 6.412084 1.323882 1.352938 11.754655 4.038010 26 C 3.732183 7.880290 9.758218 4.832391 6.767383 27 C 2.822390 6.432151 8.561815 4.835151 5.497367 28 C 4.866612 8.728515 10.688930 3.509381 7.856287 29 C 4.206437 7.441813 9.605020 3.512157 6.788249 30 C 5.059975 8.535894 10.622141 2.592457 7.869060 31 C 6.455177 9.663323 11.766359 1.163035 9.183508 32 H 3.327501 4.929218 5.928105 10.926734 2.142094 33 H 2.953534 2.712290 4.211962 9.330915 2.162199 34 H 3.973502 3.297852 3.919330 10.965376 2.202715 35 H 2.756951 5.282490 7.045073 9.256728 2.813203 36 H 4.037644 5.454533 6.747564 11.012169 2.760222 37 H 3.260170 6.373503 7.828267 10.151684 3.496610 38 H 3.737444 1.954484 4.043851 9.561770 1.929022 39 H 5.191933 3.529776 4.784946 11.344972 2.702395 40 H 7.569071 5.850895 5.237025 14.979450 4.725561 41 H 7.516986 5.197802 5.490215 13.818165 4.710259 42 H 6.364515 3.226778 2.151804 12.886777 3.901796 43 H 3.356843 7.249102 8.657721 7.743190 5.761922 44 H 7.130079 2.102445 2.147869 11.945148 4.873152 45 H 4.091335 8.317786 10.046628 5.636958 7.075448 46 H 2.442583 5.653232 7.839028 5.658782 4.695855 47 H 5.834820 9.696347 11.598063 3.486760 8.845921 48 H 4.840883 7.556519 9.770810 3.491782 7.107886 11 12 13 14 15 11 C 0.000000 12 C 2.547157 0.000000 13 C 2.518410 2.522405 0.000000 14 C 1.529623 3.902463 3.070400 0.000000 15 C 1.502134 2.878551 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857402 4.481197 17 C 3.548297 3.643923 1.395742 3.599740 4.883348 18 C 3.663321 4.366449 5.851266 4.278194 2.216631 19 C 4.447795 4.372077 2.449344 4.878700 5.821728 20 C 4.728296 4.801090 2.439602 4.668664 6.142823 21 C 4.798999 2.525111 3.396496 5.990216 5.385980 22 C 3.912637 4.480871 6.144157 4.781256 2.437299 23 C 5.069869 5.070171 2.796201 5.196100 6.514635 24 C 4.919869 5.476746 6.968527 5.316933 3.575894 25 C 5.569046 3.462955 4.003277 6.466721 6.132152 26 C 6.151216 6.637886 8.276400 6.579991 4.721818 27 C 5.188901 5.691279 6.947871 5.362872 4.108235 28 C 7.339019 7.754965 9.366529 7.651555 5.968498 29 C 6.549916 6.958936 8.211038 6.628859 5.493887 30 C 7.514187 7.898405 9.341678 7.676721 6.294983 31 C 8.887421 9.217840 10.634223 8.980408 7.705777 32 H 1.095419 2.817411 2.626804 2.158376 2.115037 33 H 2.845574 1.092680 3.454622 4.174949 2.608759 34 H 2.741320 1.088989 2.867483 4.219672 3.047595 35 H 2.160253 4.170834 3.536675 1.090859 2.731277 36 H 2.169542 4.237672 2.698746 1.093267 3.441079 37 H 2.165930 4.704178 4.014031 1.093157 2.734897 38 H 3.223113 2.412244 2.710999 3.772946 3.728029 39 H 3.724202 3.888076 2.128569 3.580778 4.896375 40 H 5.168285 5.049473 3.426655 5.672220 6.472994 41 H 5.608810 5.716208 3.426368 5.364937 6.998283 42 H 4.959796 2.864009 3.700791 6.235169 5.545716 43 H 4.950126 5.342582 7.142235 5.831393 3.498589 44 H 6.420098 4.445602 4.796315 7.180849 6.979215 45 H 6.339369 6.839640 8.562707 6.878856 4.850322 46 H 4.528524 5.065590 6.081777 4.610943 3.695189 47 H 8.283085 8.673888 10.361678 8.623995 6.869060 48 H 7.013774 7.379082 8.447611 6.965357 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373612 0.000000 18 C 6.605862 6.746609 0.000000 19 C 1.385527 2.785452 7.969527 0.000000 20 C 2.760639 1.391605 8.090461 2.427456 0.000000 21 C 3.414297 4.106007 6.802399 4.128233 4.726027 22 C 6.631155 7.236344 1.373161 7.992097 8.513370 23 C 2.370898 2.388445 8.605163 1.388952 1.388002 24 C 7.862442 7.702587 1.467792 9.215981 9.078860 25 C 4.579994 4.102883 7.257700 5.179143 4.750271 26 C 9.090141 9.070490 2.508881 10.458046 10.443119 27 C 8.026723 7.446670 2.476205 9.327936 8.824135 28 C 10.272502 10.047953 3.777795 11.631084 11.431683 29 C 9.340694 8.603727 3.756219 10.622160 9.967670 30 C 10.389074 9.843681 4.267621 11.710029 11.220750 31 C 11.727416 11.051829 5.697013 13.031861 12.416590 32 H 2.753925 3.832465 4.316581 3.980426 4.803251 33 H 4.122446 4.470818 3.570074 5.448029 5.721977 34 H 2.914787 4.173422 4.657467 4.199264 5.170888 35 H 4.579863 3.813018 4.066254 5.604473 4.979506 36 H 3.405858 2.965034 5.338908 4.190261 3.825070 37 H 4.581053 4.600177 4.332208 5.546787 5.559269 38 H 3.984463 2.885445 4.844991 5.035192 4.196735 39 H 3.352777 1.084464 6.519202 3.869825 2.151563 40 H 2.154554 3.869190 8.635765 1.083780 3.413404 41 H 3.845091 2.167367 8.854893 3.402778 1.084561 42 H 3.316729 4.598917 7.064401 3.955785 5.098718 43 H 7.547696 8.272074 2.218150 8.899718 9.537159 44 H 5.461534 4.629249 7.980397 5.938723 5.163183 45 H 9.233679 9.480852 2.741199 10.605514 10.828773 46 H 7.242438 6.469271 2.659851 8.498588 7.836122 47 H 11.216980 11.087231 4.657331 12.584792 12.469894 48 H 9.665529 8.670933 4.626316 10.889418 9.998768 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713808 8.820791 0.000000 24 C 7.807817 2.538196 9.735804 0.000000 25 C 2.086456 7.638331 5.231851 7.962328 0.000000 26 C 8.910503 3.036309 11.050021 1.402751 9.138014 27 C 7.909234 3.766185 9.655543 1.402996 7.705242 28 C 9.945657 4.417375 12.136944 2.424393 9.959375 29 C 9.056344 4.950159 10.877006 2.424381 8.658223 30 C 10.014911 5.216379 12.062676 2.800119 9.744558 31 C 11.243974 6.622182 13.321767 4.229539 10.822157 32 H 4.794946 4.236351 4.838306 5.688420 5.922349 33 H 3.253461 3.760958 6.105835 4.568827 3.887184 34 H 2.649698 4.450348 5.155355 5.915370 4.131560 35 H 6.296471 4.862252 5.744755 4.853034 6.445240 36 H 5.965840 5.804166 4.341042 6.371070 6.410217 37 H 6.875450 4.703477 5.955927 5.380514 7.494796 38 H 3.677342 5.577224 5.089503 5.509224 3.140628 39 H 4.578568 7.200839 3.377343 7.303192 4.142006 40 H 4.608533 8.508617 2.163203 9.947123 5.903417 41 H 5.545270 9.382666 2.145224 9.744566 5.239352 42 H 1.080819 6.883925 4.799580 8.189685 3.146437 43 H 7.554101 1.081048 9.791568 2.946810 8.431137 44 H 3.131292 8.473986 5.779900 8.548369 1.081036 45 H 9.104909 2.747012 11.315089 2.163252 9.557772 46 H 7.242754 4.021113 8.730729 2.146168 6.928692 47 H 10.834967 5.085874 13.139140 3.409993 10.907900 48 H 9.348519 5.891263 11.011160 3.410030 8.717468 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429422 32 H 6.813220 6.126232 8.077305 7.504469 8.383432 33 H 5.683114 4.819689 6.764266 6.054455 6.927058 34 H 6.965089 6.346835 8.177152 7.655769 8.485104 35 H 6.172726 4.650621 7.109577 5.830353 6.966617 36 H 7.656119 6.331377 8.708009 7.563921 8.671669 37 H 6.517112 5.586057 7.614805 6.830829 7.755676 38 H 6.852649 5.113885 7.689438 6.183283 7.402066 39 H 8.698085 6.868166 9.566557 7.931475 9.229646 40 H 11.132534 10.166383 12.354926 11.488457 12.522089 41 H 11.131429 9.359368 12.045107 10.421787 11.726094 42 H 9.227375 8.454219 10.345816 9.660398 10.545953 43 H 2.935382 4.308814 4.267098 5.311018 5.297214 44 H 9.726259 8.140483 10.438708 8.973496 10.097000 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238320 3.318470 0.000000 34 H 9.845500 2.588694 1.779431 0.000000 35 H 8.206779 3.061839 4.255807 4.713273 0.000000 36 H 9.946415 2.506727 4.733741 4.533269 1.776454 37 H 9.063153 2.488742 4.898478 4.857325 1.774752 38 H 8.562985 4.032641 2.547383 3.469927 3.467148 39 H 10.368889 4.279435 4.505829 4.629348 3.472641 40 H 13.870775 4.519248 6.127349 4.671381 6.490550 41 H 12.856726 5.778103 6.575076 6.176287 5.531657 42 H 11.823633 4.719368 3.650924 2.549129 6.701433 43 H 6.632345 5.176368 4.580343 5.216338 5.924732 44 H 11.079025 6.855844 4.775705 5.182993 7.043046 45 H 4.584758 6.848546 5.916270 7.000660 6.630328 46 H 4.602418 5.546948 4.307040 5.827679 3.809103 47 H 2.670550 8.961735 7.668961 9.029387 8.124992 48 H 2.672845 8.031248 6.531275 8.177489 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964555 4.810604 0.000000 39 H 3.081176 4.634558 2.417975 0.000000 40 H 5.014516 6.217109 6.009890 4.953523 0.000000 41 H 4.478900 6.250618 4.754101 2.505923 4.300761 42 H 6.201204 7.013121 4.499986 5.239777 4.198442 43 H 6.851314 5.681484 6.554669 8.256409 9.349850 44 H 7.084262 8.241207 3.660992 4.503374 6.693430 45 H 7.965624 6.714195 7.399035 9.219557 11.192503 46 H 5.501253 4.985496 4.180587 5.836424 9.387927 47 H 9.694040 8.522952 8.729774 10.630682 13.272382 48 H 7.810870 7.253044 6.257780 7.893420 11.812399 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425169 7.546618 0.000000 44 H 5.448634 4.162931 9.269423 0.000000 45 H 11.588280 9.300137 2.293889 10.228303 0.000000 46 H 8.327658 7.851274 4.769593 7.336077 4.296035 47 H 13.103421 11.190442 4.728490 11.396026 2.463270 48 H 10.347331 10.043426 6.330148 8.910665 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489711 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864020 0.0632085 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8833667739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290059963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2668 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000726 -0.000000320 2 9 0.000000281 -0.000000023 0.000000227 3 9 0.000000250 0.000000933 0.000000603 4 8 -0.000000086 0.000000632 0.000000495 5 7 0.000000562 0.000000347 -0.000000080 6 7 0.000000098 -0.000000378 -0.000000637 7 7 0.000000111 0.000000041 0.000000549 8 7 -0.000000402 -0.000000424 0.000001131 9 7 0.000000154 -0.000000360 -0.000000729 10 6 -0.000000127 0.000000474 -0.000000395 11 6 -0.000000225 -0.000000340 -0.000000110 12 6 -0.000000244 -0.000000118 0.000000314 13 6 0.000000029 0.000000265 0.000000801 14 6 -0.000000232 0.000000366 -0.000000385 15 6 -0.000000286 -0.000000131 -0.000000248 16 6 -0.000000144 0.000000295 -0.000000235 17 6 -0.000000208 0.000000605 0.000000268 18 6 0.000000210 -0.000000436 -0.000000236 19 6 0.000000291 0.000000418 0.000000487 20 6 0.000000076 0.000000833 0.000000320 21 6 -0.000000072 0.000000583 0.000001306 22 6 0.000000061 -0.000000435 -0.000000564 23 6 -0.000001027 0.000000547 0.000000391 24 6 0.000000033 -0.000000531 -0.000000420 25 6 0.000001404 0.000000131 0.000001127 26 6 -0.000000211 -0.000000787 -0.000000560 27 6 0.000000085 -0.000000183 -0.000000244 28 6 0.000000389 -0.000000556 -0.000000862 29 6 -0.000000159 -0.000000126 -0.000000563 30 6 -0.000000067 -0.000000491 -0.000000480 31 6 -0.000000380 -0.000000574 -0.000000346 32 1 -0.000000117 -0.000000053 -0.000000277 33 1 0.000000255 -0.000000300 0.000000150 34 1 0.000000365 -0.000000075 0.000000352 35 1 -0.000000397 0.000000269 -0.000000357 36 1 -0.000000367 0.000000371 -0.000000362 37 1 -0.000000336 0.000000104 -0.000000591 38 1 -0.000000056 0.000000214 0.000000251 39 1 -0.000000304 0.000000741 0.000000189 40 1 -0.000000086 0.000000357 0.000000243 41 1 -0.000000316 0.000001031 0.000000430 42 1 0.000000535 -0.000000238 0.000000812 43 1 0.000000122 -0.000000926 -0.000000518 44 1 0.000000271 0.000000450 0.000001059 45 1 0.000000124 -0.000000873 -0.000000714 46 1 -0.000000153 -0.000000012 -0.000000237 47 1 0.000000028 -0.000000876 -0.000000798 48 1 -0.000000097 -0.000000032 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000139 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 19 DE= -2.27D-11 DEPred=-2.21D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00314 0.00363 0.00535 0.00678 Eigenvalues --- 0.00869 0.00998 0.01296 0.01348 0.01510 Eigenvalues --- 0.01800 0.01815 0.01863 0.02038 0.02046 Eigenvalues --- 0.02061 0.02122 0.02130 0.02165 0.02169 Eigenvalues --- 0.02172 0.02181 0.02197 0.02201 0.02205 Eigenvalues --- 0.02223 0.02243 0.02250 0.02253 0.02270 Eigenvalues --- 0.02440 0.02487 0.02511 0.02803 0.03992 Eigenvalues --- 0.04160 0.04881 0.05177 0.05361 0.05644 Eigenvalues --- 0.05675 0.05705 0.05916 0.06404 0.06628 Eigenvalues --- 0.07323 0.07924 0.08291 0.09216 0.12726 Eigenvalues --- 0.14760 0.15622 0.15900 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16052 0.16102 0.16480 0.16716 0.16967 Eigenvalues --- 0.17435 0.19222 0.20414 0.22020 0.22267 Eigenvalues --- 0.22699 0.22841 0.23414 0.23858 0.24099 Eigenvalues --- 0.24426 0.24762 0.24833 0.24971 0.25023 Eigenvalues --- 0.25245 0.25454 0.25954 0.26099 0.27501 Eigenvalues --- 0.27919 0.28813 0.29540 0.30639 0.31700 Eigenvalues --- 0.32694 0.33262 0.34222 0.34422 0.34461 Eigenvalues --- 0.34477 0.34608 0.34727 0.34888 0.35331 Eigenvalues --- 0.35349 0.35413 0.35431 0.35460 0.35491 Eigenvalues --- 0.35565 0.35891 0.35917 0.36039 0.36224 Eigenvalues --- 0.37144 0.41102 0.41556 0.42367 0.42798 Eigenvalues --- 0.43379 0.44654 0.44889 0.45366 0.46104 Eigenvalues --- 0.46513 0.46697 0.47033 0.47404 0.47626 Eigenvalues --- 0.48256 0.49211 0.49627 0.49927 0.52154 Eigenvalues --- 0.53028 0.53669 0.56191 0.56452 0.60889 Eigenvalues --- 0.64078 0.65424 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.79624920D-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= 1.88860559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59845 0.00000 0.00000 0.00000 0.00000 2.59845 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90677 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 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0.00000 2.11055 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.421180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671843 2.621710 2 9 0 -3.554161 -0.958766 1.771973 3 9 0 -6.963787 -0.889622 -1.441917 4 8 0 -0.771347 0.245901 -1.229459 5 7 0 -2.101962 1.983031 0.745681 6 7 0 1.547136 -1.082995 0.259979 7 7 0 -1.826999 2.687788 -0.372905 8 7 0 -3.686353 3.488541 0.624255 9 7 0 8.584628 0.992353 -1.721459 10 6 0 -1.491789 -0.228677 -0.118120 11 6 0 -0.879070 -1.600219 0.290953 12 6 0 -1.349058 0.787615 1.042870 13 6 0 -2.971509 -0.419828 -0.464532 14 6 0 -0.803576 -2.548635 -0.906774 15 6 0 0.480109 -1.430933 0.907703 16 6 0 -3.931948 -0.771250 0.483803 17 6 0 -3.423578 -0.236803 -1.772290 18 6 0 2.643291 -0.980275 1.083773 19 6 0 -5.275576 -0.934682 0.187763 20 6 0 -4.761715 -0.391418 -2.121642 21 6 0 -3.218913 2.462691 1.314793 22 6 0 2.395880 -1.261435 2.404874 23 6 0 -5.668772 -0.737686 -1.129726 24 6 0 3.928006 -0.574165 0.501539 25 6 0 -2.805251 3.579435 -0.398409 26 6 0 5.127248 -0.656814 1.224517 27 6 0 3.959564 -0.086049 -0.813430 28 6 0 6.326043 -0.253809 0.657958 29 6 0 5.153731 0.318185 -1.390267 30 6 0 6.345010 0.238228 -0.655511 31 6 0 7.579634 0.653837 -1.243917 32 1 0 -1.545340 -2.022939 1.050778 33 1 0 -0.293424 1.048737 1.149649 34 1 0 -1.717347 0.385047 1.985312 35 1 0 -0.124131 -2.144620 -1.658504 36 1 0 -1.791738 -2.677213 -1.356479 37 1 0 -0.434542 -3.527924 -0.590862 38 1 0 -0.965732 1.199970 -1.302753 39 1 0 -2.690572 0.027760 -2.526460 40 1 0 -5.988683 -1.203344 0.958399 41 1 0 -5.104457 -0.247477 -3.140505 42 1 0 -3.640780 2.041853 2.216510 43 1 0 3.077530 -1.238514 3.243619 44 1 0 -2.874515 4.321610 -1.181364 45 1 0 5.129676 -1.052059 2.235685 46 1 0 3.029778 -0.028270 -1.369616 47 1 0 7.251803 -0.321723 1.220355 48 1 0 5.173415 0.698221 -2.406775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561885 4.266599 6.299275 0.000000 5 N 4.998699 3.437488 6.055994 2.947768 0.000000 6 N 2.562567 5.322103 8.681570 3.059372 4.790860 7 N 5.881589 4.569567 6.350373 2.794799 1.350378 8 N 7.089629 4.594918 5.846277 4.737957 2.188972 9 N 9.349289 12.781279 15.664392 9.398591 11.012330 10 C 3.820462 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124258 6.366441 2.394038 3.813388 12 C 3.595810 2.905841 6.364941 2.406384 1.443678 13 C 4.991030 2.373160 4.136940 2.422606 2.827448 14 C 3.952132 4.155609 6.402102 2.813289 4.995240 15 C 1.751118 4.152738 7.824661 2.990883 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317151 17 C 6.224933 3.619403 3.615025 2.749908 3.607564 18 C 2.538546 6.235583 9.933946 4.302825 5.604723 19 C 6.536341 2.339566 2.346901 4.867276 4.346970 20 C 7.380443 4.115860 2.357828 4.138261 4.575351 21 C 5.875446 3.468107 5.732498 4.168687 1.342215 22 C 1.714180 5.991257 10.126175 5.050918 5.788788 23 C 7.489452 3.597264 1.340750 4.996215 4.862262 24 C 3.978295 7.598996 11.068319 5.074720 6.554340 25 C 7.021864 5.085930 6.193125 3.992476 2.086160 26 C 4.709569 8.703892 12.383748 6.452156 7.711001 27 C 4.964231 7.993872 10.970885 4.760755 6.591966 28 C 6.083331 9.967769 13.469719 7.361047 8.720231 29 C 6.283832 9.351884 12.177673 5.927701 7.744615 30 C 6.763163 10.262507 13.379633 7.139469 8.738365 31 C 8.188648 11.647208 14.626434 8.360952 9.972891 32 H 2.800026 2.384941 6.071038 3.308501 4.055947 33 H 3.263185 3.879401 7.413986 2.555995 2.075308 34 H 3.271483 2.285876 6.394983 3.353958 2.058681 35 H 4.393225 4.993949 6.957215 2.513475 5.170052 36 H 4.824475 3.980754 5.472922 3.098697 5.121835 37 H 3.893421 4.681409 7.093376 3.842265 5.910776 38 H 5.155372 4.562241 6.353143 0.976425 2.469876 39 H 6.418766 4.493945 4.503131 2.326633 3.857001 40 H 6.952593 2.578491 2.609745 5.840173 5.030391 41 H 8.334072 5.200171 2.598972 4.761445 5.393754 42 H 5.761708 3.034605 5.746304 4.830506 2.129497 43 H 2.451894 6.798773 11.086209 6.084881 6.591296 44 H 7.968130 6.088225 6.629251 4.586615 3.127186 45 H 4.444326 8.696709 12.641321 6.965199 7.983011 46 H 4.883528 7.354159 10.030878 3.813577 5.903776 47 H 6.790837 10.838771 14.473880 8.408016 9.645213 48 H 7.106839 9.817236 12.278594 6.077077 8.032424 6 7 8 9 10 6 N 0.000000 7 N 5.099425 0.000000 8 N 6.958523 2.256708 0.000000 9 N 7.599964 10.634617 12.740106 0.000000 10 C 3.179289 2.946702 4.380062 10.275980 0.000000 11 C 2.480919 4.441428 5.821289 10.016626 1.556885 12 C 3.535539 2.417334 3.596275 10.313173 1.549554 13 C 4.624161 3.312941 4.119685 11.709757 1.531703 14 C 3.005871 5.362140 6.863087 10.066810 2.545156 15 C 1.295822 4.891479 6.452982 8.858218 2.527076 16 C 5.492508 4.138804 4.269176 12.831139 2.571201 17 C 5.436373 3.613942 4.437417 12.071056 2.543257 18 C 1.375043 5.963228 7.761821 6.860034 4.371308 19 C 6.824706 5.032824 4.720281 14.123167 3.861225 20 C 6.778791 4.599146 4.873441 13.423853 3.838360 21 C 6.033220 2.199186 1.322011 12.276167 3.504234 22 C 2.313608 6.414447 7.920003 7.772180 4.748269 23 C 7.356620 5.202487 4.986725 14.370198 4.327774 24 C 2.446590 6.672711 8.631287 5.392571 5.466033 25 C 6.412098 1.323881 1.352939 11.754692 4.038003 26 C 3.732180 7.880334 9.758271 4.832391 6.767394 27 C 2.822395 6.432149 8.561815 4.835151 5.497367 28 C 4.866610 8.728561 10.688985 3.509380 7.856299 29 C 4.206441 7.441817 9.605027 3.512156 6.788251 30 C 5.059975 8.535921 10.622175 2.592457 7.869067 31 C 6.455178 9.663352 11.766396 1.163035 9.183516 32 H 3.327502 4.929214 5.928092 10.926735 2.142094 33 H 2.953549 2.712289 4.211966 9.330929 2.162198 34 H 3.973509 3.297852 3.919329 10.965385 2.202717 35 H 2.756948 5.282489 7.045064 9.256729 2.813203 36 H 4.037642 5.454530 6.747548 11.012170 2.760223 37 H 3.260162 6.373501 7.828255 10.151678 3.496611 38 H 3.737455 1.954482 4.043846 9.561788 1.929022 39 H 5.191935 3.529774 4.784933 11.344981 2.702396 40 H 7.569071 5.850888 5.236999 14.979456 4.725561 41 H 7.516986 5.197799 5.490197 13.818173 4.710259 42 H 6.364523 3.226779 2.151804 12.886801 3.901790 43 H 3.356844 7.249103 8.657727 7.743184 5.761921 44 H 7.130093 2.102444 2.147869 11.945192 4.873144 45 H 4.091328 8.317844 10.046697 5.636959 7.075461 46 H 2.442592 5.653202 7.838999 5.658782 4.695847 47 H 5.834816 9.696406 11.598134 3.486759 8.845935 48 H 4.840889 7.556507 9.770799 3.491782 7.107885 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522405 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169297 3.068214 1.394733 3.857398 4.481196 17 C 3.548295 3.643925 1.395742 3.599736 4.883347 18 C 3.663321 4.366458 5.851268 4.278192 2.216631 19 C 4.447792 4.372077 2.449344 4.878693 5.821726 20 C 4.728293 4.801092 2.439602 4.668657 6.142821 21 C 4.798994 2.525110 3.396486 5.990209 5.385981 22 C 3.912638 4.480873 6.144157 4.781257 2.437300 23 C 5.069866 5.070172 2.796202 5.196093 6.514633 24 C 4.919869 5.476759 6.968531 5.316930 3.575894 25 C 5.569040 3.462953 4.003263 6.466714 6.132154 26 C 6.151212 6.637914 8.276407 6.579974 4.721815 27 C 5.188906 5.691274 6.947871 5.362886 4.108238 28 C 7.339017 7.754992 9.366538 7.651541 5.968496 29 C 6.549921 6.958935 8.211040 6.628870 5.493890 30 C 7.514188 7.898418 9.341683 7.676720 6.294983 31 C 8.887422 9.217854 10.634229 8.980406 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741322 1.088989 2.867487 4.219673 3.047596 35 H 2.160253 4.170835 3.536671 1.090859 2.731278 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710997 3.772948 3.728033 39 H 3.724201 3.888078 2.128569 3.580776 4.896375 40 H 5.168282 5.049472 3.426655 5.672215 6.472992 41 H 5.608807 5.716210 3.426368 5.364929 6.998281 42 H 4.959788 2.864007 3.700781 6.235160 5.545714 43 H 4.950126 5.342581 7.142234 5.831394 3.498589 44 H 6.420092 4.445600 4.796299 7.180840 6.979216 45 H 6.339360 6.839678 8.562715 6.878827 4.850315 46 H 4.528533 5.065566 6.081772 4.610973 3.695195 47 H 8.283081 8.673923 10.361688 8.623975 6.869057 48 H 7.013782 7.379071 8.447611 6.965379 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605863 6.746610 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090461 2.427455 0.000000 21 C 3.414284 4.106000 6.802412 4.128220 4.726019 22 C 6.631154 7.236343 1.373161 7.992096 8.513369 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862445 7.702590 1.467792 9.215984 9.078862 25 C 4.579978 4.102871 7.257715 5.179127 4.750258 26 C 9.090148 9.070495 2.508880 10.458051 10.443123 27 C 8.026722 7.446672 2.476205 9.327935 8.824136 28 C 10.272510 10.047960 3.777795 11.631090 11.431689 29 C 9.340694 8.603730 3.756218 10.622161 9.967674 30 C 10.389079 9.843686 4.267620 11.710033 11.220755 31 C 11.727421 11.051836 5.697012 13.031866 12.416596 32 H 2.753921 3.832463 4.316581 3.980422 4.803247 33 H 4.122446 4.470817 3.570087 5.448028 5.721976 34 H 2.914792 4.173428 4.657472 4.199269 5.170894 35 H 4.579858 3.813012 4.066252 5.604467 4.979499 36 H 3.405853 2.965029 5.338906 4.190254 3.825062 37 H 4.581049 4.600172 4.332202 5.546781 5.559262 38 H 3.984461 2.885444 4.845000 5.035190 4.196735 39 H 3.352777 1.084464 6.519204 3.869825 2.151562 40 H 2.154554 3.869190 8.635766 1.083780 3.413403 41 H 3.845091 2.167367 8.854892 3.402778 1.084561 42 H 3.316715 4.598911 7.064411 3.955772 5.098712 43 H 7.547695 8.272072 2.218149 8.899716 9.537157 44 H 5.461517 4.629232 7.980414 5.938704 5.163165 45 H 9.233687 9.480857 2.741198 10.605519 10.828775 46 H 7.242432 6.469269 2.659850 8.498584 7.836121 47 H 11.216990 11.087240 4.657330 12.584800 12.469901 48 H 9.665528 8.670936 4.626316 10.889418 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825195 0.000000 23 C 4.713798 8.820790 0.000000 24 C 7.807837 2.538195 9.735806 0.000000 25 C 2.086456 7.638337 5.231836 7.962352 0.000000 26 C 8.910547 3.036310 11.050025 1.402751 9.138065 27 C 7.909231 3.766180 9.655544 1.402996 7.705241 28 C 9.945702 4.417376 12.136950 2.424392 9.959429 29 C 9.056347 4.950155 10.877009 2.424380 8.658229 30 C 10.014937 5.216376 12.062681 2.800118 9.744591 31 C 11.244001 6.622178 13.321773 4.229538 10.822192 32 H 4.794937 4.236352 4.838302 5.688421 5.922340 33 H 3.253463 3.760963 6.105835 4.568843 3.887183 34 H 2.649697 4.450346 5.155361 5.915377 4.131559 35 H 6.296466 4.862254 5.744747 4.853033 6.445235 36 H 5.965830 5.804167 4.341034 6.371069 6.410207 37 H 6.875442 4.703477 5.955919 5.380507 7.494789 38 H 3.677340 5.577226 5.089503 5.509238 3.140624 39 H 4.578565 7.200839 3.377344 7.303196 4.141998 40 H 4.608519 8.508617 2.163202 9.947125 5.903400 41 H 5.545265 9.382665 2.145224 9.744568 5.239340 42 H 1.080819 6.883928 4.799571 8.189701 3.146438 43 H 7.554103 1.081048 9.791567 2.946807 8.431140 44 H 3.131292 8.473993 5.779880 8.548396 1.081036 45 H 9.104968 2.747017 11.315092 2.163251 9.557837 46 H 7.242726 4.021106 8.730728 2.146168 6.928662 47 H 10.835025 5.085875 13.139147 3.409993 10.907968 48 H 9.348507 5.891258 11.011163 3.410030 8.717456 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813216 6.126237 8.077302 7.504473 8.383432 33 H 5.683150 4.819681 6.764299 6.054451 6.927073 34 H 6.965111 6.346827 8.177172 7.655764 8.485112 35 H 6.172711 4.650637 7.109565 5.830367 6.966616 36 H 7.656104 6.331391 8.707998 7.563934 8.671668 37 H 6.517084 5.586072 7.614781 6.830841 7.755669 38 H 6.852675 5.113885 7.689464 6.183286 7.402083 39 H 8.698091 6.868168 9.566565 7.931480 9.229653 40 H 11.132539 10.166382 12.354933 11.488458 12.522093 41 H 11.131431 9.359370 12.045111 10.421791 11.726100 42 H 9.227414 8.454213 10.345855 9.660398 10.545974 43 H 2.935386 4.308806 4.267098 5.311010 5.297208 44 H 9.726314 8.140483 10.438767 8.973505 10.097038 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238334 3.318473 0.000000 34 H 9.845508 2.588694 1.779431 0.000000 35 H 8.206780 3.061839 4.255809 4.713275 0.000000 36 H 9.946416 2.506726 4.733743 4.533271 1.776454 37 H 9.063146 2.488743 4.898481 4.857326 1.774752 38 H 8.563002 4.032642 2.547380 3.469928 3.467151 39 H 10.368897 4.279434 4.505829 4.629353 3.472637 40 H 13.870780 4.519243 6.127350 4.671385 6.490544 41 H 12.856733 5.778099 6.575076 6.176293 5.531648 42 H 11.823656 4.719357 3.650926 2.549127 6.701426 43 H 6.632339 5.176369 4.580345 5.216334 5.924734 44 H 11.079066 6.855834 4.775704 5.182991 7.043040 45 H 4.584759 6.848537 5.916319 7.000692 6.630301 46 H 4.602418 5.546956 4.307008 5.827657 3.809139 47 H 2.670549 8.961731 7.669003 9.029415 8.124973 48 H 2.672844 8.031255 6.531259 8.177476 6.058518 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810607 0.000000 39 H 3.081175 4.634556 2.417976 0.000000 40 H 5.014508 6.217103 6.009888 4.953523 0.000000 41 H 4.478892 6.250610 4.754101 2.505922 4.300761 42 H 6.201193 7.013111 4.499984 5.239774 4.198427 43 H 6.851316 5.681487 6.554668 8.256408 9.349849 44 H 7.084250 8.241198 3.660987 4.503361 6.693410 45 H 7.965598 6.714149 7.399066 9.219562 11.192508 46 H 5.501281 4.985534 4.180568 5.836424 9.387923 47 H 9.694021 8.522918 8.729806 10.630691 13.272390 48 H 7.810892 7.253070 6.257775 7.893424 11.812399 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425167 7.546618 0.000000 44 H 5.448617 4.162932 9.269428 0.000000 45 H 11.588281 9.300191 2.293905 10.228373 0.000000 46 H 8.327658 7.851246 4.769582 7.336047 4.296034 47 H 13.103426 11.190495 4.728494 11.396101 2.463272 48 H 10.347336 10.043413 6.330137 8.910655 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837130856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293522113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1646 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2905 1144. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000512 -0.000000342 2 9 0.000000088 -0.000000029 0.000000277 3 9 -0.000000054 0.000000893 0.000000535 4 8 -0.000000171 0.000000235 0.000000321 5 7 0.000000590 -0.000000154 0.000000957 6 7 -0.000000340 -0.000000193 -0.000000364 7 7 0.000000135 0.000000447 0.000000952 8 7 0.000000869 0.000000320 0.000001255 9 7 -0.000000095 -0.000000433 -0.000000603 10 6 -0.000000006 0.000000198 -0.000000124 11 6 -0.000000072 -0.000000166 -0.000000037 12 6 0.000000084 -0.000000201 0.000000325 13 6 0.000000017 0.000000312 0.000000295 14 6 -0.000000262 0.000000319 -0.000000379 15 6 0.000000011 -0.000000256 -0.000000525 16 6 0.000000003 0.000000272 0.000000052 17 6 -0.000000233 0.000000602 0.000000290 18 6 0.000000120 -0.000000424 -0.000000413 19 6 0.000000008 0.000000397 0.000000398 20 6 -0.000000046 0.000000836 0.000000383 21 6 -0.000000120 0.000000064 0.000000425 22 6 0.000000100 -0.000000741 -0.000000439 23 6 -0.000000432 0.000000668 0.000000349 24 6 0.000000061 -0.000000464 -0.000000386 25 6 -0.000000181 0.000000349 0.000000510 26 6 0.000000037 -0.000000701 -0.000000589 27 6 -0.000000040 -0.000000198 -0.000000403 28 6 0.000000117 -0.000000628 -0.000000715 29 6 -0.000000093 -0.000000197 -0.000000505 30 6 -0.000000030 -0.000000458 -0.000000460 31 6 -0.000000006 -0.000000455 -0.000000577 32 1 -0.000000027 -0.000000037 -0.000000276 33 1 0.000000300 -0.000000245 0.000000227 34 1 0.000000306 -0.000000160 0.000000263 35 1 -0.000000358 0.000000285 -0.000000387 36 1 -0.000000353 0.000000379 -0.000000351 37 1 -0.000000344 0.000000126 -0.000000633 38 1 -0.000000075 0.000000288 0.000000284 39 1 -0.000000245 0.000000731 0.000000244 40 1 -0.000000048 0.000000336 0.000000331 41 1 -0.000000307 0.000001030 0.000000462 42 1 0.000000532 -0.000000192 0.000000719 43 1 0.000000223 -0.000000919 -0.000000456 44 1 0.000000316 0.000000452 0.000001141 45 1 0.000000123 -0.000000853 -0.000000649 46 1 -0.000000165 -0.000000043 -0.000000296 47 1 0.000000062 -0.000000854 -0.000000740 48 1 -0.000000138 -0.000000027 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000076 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 20 DE= 1.00D-11 DEPred=-2.42D-11 R=-4.13D-01 Trust test=-4.13D-01 RLast= 1.03D-04 DXMaxT set to 8.54D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00337 0.00368 0.00537 0.00657 Eigenvalues --- 0.00860 0.00995 0.01317 0.01352 0.01509 Eigenvalues --- 0.01801 0.01826 0.01875 0.02040 0.02048 Eigenvalues --- 0.02062 0.02122 0.02130 0.02167 0.02168 Eigenvalues --- 0.02171 0.02181 0.02197 0.02202 0.02206 Eigenvalues --- 0.02223 0.02243 0.02251 0.02253 0.02270 Eigenvalues --- 0.02446 0.02494 0.02513 0.02806 0.03981 Eigenvalues --- 0.04182 0.04877 0.05158 0.05355 0.05637 Eigenvalues --- 0.05673 0.05705 0.05930 0.06417 0.06652 Eigenvalues --- 0.07345 0.07923 0.08304 0.09220 0.12690 Eigenvalues --- 0.14735 0.15662 0.15898 0.15993 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16034 0.16090 0.16357 0.16755 0.17042 Eigenvalues --- 0.17290 0.19227 0.20442 0.22027 0.22315 Eigenvalues --- 0.22695 0.22943 0.23397 0.23888 0.24086 Eigenvalues --- 0.24463 0.24712 0.24814 0.24981 0.25027 Eigenvalues --- 0.25269 0.25406 0.25907 0.26124 0.27579 Eigenvalues --- 0.27944 0.28828 0.29591 0.30727 0.31774 Eigenvalues --- 0.32819 0.33227 0.34220 0.34438 0.34469 Eigenvalues --- 0.34480 0.34598 0.34745 0.34877 0.35331 Eigenvalues --- 0.35348 0.35380 0.35441 0.35460 0.35492 Eigenvalues --- 0.35570 0.35890 0.35919 0.36036 0.36249 Eigenvalues --- 0.37182 0.41066 0.41557 0.42363 0.42810 Eigenvalues --- 0.43445 0.44651 0.44975 0.45374 0.46170 Eigenvalues --- 0.46501 0.46904 0.47040 0.47414 0.47624 Eigenvalues --- 0.48196 0.49293 0.49651 0.50031 0.52131 Eigenvalues --- 0.53148 0.53688 0.55875 0.56281 0.60966 Eigenvalues --- 0.64317 0.65108 1.26076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.42517317D-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: 0.47718 0.52282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59845 0.00000 -0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 -0.00000 0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.680978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671850 2.621706 2 9 0 -3.554162 -0.958768 1.771971 3 9 0 -6.963787 -0.889612 -1.441920 4 8 0 -0.771347 0.245902 -1.229458 5 7 0 -2.101960 1.983028 0.745688 6 7 0 1.547136 -1.082997 0.259977 7 7 0 -1.826998 2.687788 -0.372896 8 7 0 -3.686350 3.488540 0.624268 9 7 0 8.584626 0.992352 -1.721462 10 6 0 -1.491788 -0.228678 -0.118120 11 6 0 -0.879071 -1.600221 0.290950 12 6 0 -1.349056 0.787610 1.042872 13 6 0 -2.971509 -0.419827 -0.464533 14 6 0 -0.803576 -2.548635 -0.906780 15 6 0 0.480108 -1.430938 0.907700 16 6 0 -3.931949 -0.771249 0.483801 17 6 0 -3.423577 -0.236798 -1.772291 18 6 0 2.643290 -0.980276 1.083771 19 6 0 -5.275577 -0.934678 0.187760 20 6 0 -4.761714 -0.391410 -2.121643 21 6 0 -3.218910 2.462686 1.314802 22 6 0 2.395879 -1.261439 2.404872 23 6 0 -5.668772 -0.737679 -1.129728 24 6 0 3.928005 -0.574166 0.501538 25 6 0 -2.805250 3.579436 -0.398398 26 6 0 5.127243 -0.656784 1.224527 27 6 0 3.959567 -0.086078 -0.813441 28 6 0 6.326038 -0.253779 0.657968 29 6 0 5.153734 0.318155 -1.390279 30 6 0 6.345009 0.238228 -0.655513 31 6 0 7.579633 0.653837 -1.243919 32 1 0 -1.545341 -2.022943 1.050774 33 1 0 -0.293422 1.048732 1.149651 34 1 0 -1.717345 0.385041 1.985314 35 1 0 -0.124130 -2.144618 -1.658509 36 1 0 -1.791739 -2.677211 -1.356486 37 1 0 -0.434543 -3.527925 -0.590870 38 1 0 -0.965732 1.199972 -1.302750 39 1 0 -2.690571 0.027766 -2.526460 40 1 0 -5.988684 -1.203341 0.958395 41 1 0 -5.104456 -0.247466 -3.140506 42 1 0 -3.640776 2.041847 2.216519 43 1 0 3.077527 -1.238521 3.243618 44 1 0 -2.874515 4.321613 -1.181350 45 1 0 5.129668 -1.052003 2.235705 46 1 0 3.029785 -0.028322 -1.369635 47 1 0 7.251794 -0.321669 1.220374 48 1 0 5.173422 0.698168 -2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561885 4.266599 6.299273 0.000000 5 N 4.998697 3.437486 6.055994 2.947769 0.000000 6 N 2.562567 5.322105 8.681570 3.059372 4.790859 7 N 5.881587 4.569565 6.350371 2.794800 1.350378 8 N 7.089626 4.594915 5.846276 4.737958 2.188973 9 N 9.349290 12.781280 15.664389 9.398590 11.012329 10 C 3.820461 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124260 6.366442 2.394038 3.813388 12 C 3.595807 2.905841 6.364941 2.406384 1.443678 13 C 4.991029 2.373160 4.136940 2.422606 2.827448 14 C 3.952132 4.155612 6.402104 2.813289 4.995240 15 C 1.751118 4.152740 7.824662 2.990883 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317150 17 C 6.224932 3.619403 3.615024 2.749907 3.607564 18 C 2.538546 6.235583 9.933946 4.302824 5.604719 19 C 6.536342 2.339566 2.346901 4.867275 4.346969 20 C 7.380443 4.115860 2.357828 4.138259 4.575351 21 C 5.875443 3.468104 5.732498 4.168688 1.342215 22 C 1.714180 5.991257 10.126175 5.050916 5.788783 23 C 7.489452 3.597265 1.340750 4.996214 4.862261 24 C 3.978296 7.598996 11.068319 5.074719 6.554337 25 C 7.021863 5.085927 6.193122 3.992477 2.086160 26 C 4.709569 8.703889 12.383746 6.452151 7.710984 27 C 4.964232 7.993877 10.970885 4.760760 6.591980 28 C 6.083332 9.967766 13.469717 7.361042 8.720215 29 C 6.283833 9.351888 12.177672 5.927704 7.744628 30 C 6.763164 10.262508 13.379631 7.139468 8.738363 31 C 8.188649 11.647209 14.626432 8.360950 9.972890 32 H 2.800026 2.384944 6.071040 3.308501 4.055947 33 H 3.263183 3.879402 7.413986 2.555995 2.075309 34 H 3.271480 2.285877 6.394985 3.353958 2.058681 35 H 4.393225 4.993951 6.957216 2.513476 5.170053 36 H 4.824475 3.980757 5.472924 3.098697 5.121836 37 H 3.893421 4.681411 7.093377 3.842265 5.910776 38 H 5.155371 4.562240 6.353140 0.976425 2.469877 39 H 6.418764 4.493945 4.503131 2.326632 3.857002 40 H 6.952594 2.578492 2.609744 5.840172 5.030389 41 H 8.334071 5.200172 2.598972 4.761443 5.393755 42 H 5.761704 3.034602 5.746306 4.830507 2.129497 43 H 2.451894 6.798773 11.086208 6.084880 6.591291 44 H 7.968128 6.088221 6.629247 4.586616 3.127186 45 H 4.444326 8.696703 12.641319 6.965192 7.982982 46 H 4.883529 7.354168 10.030879 3.813589 5.903807 47 H 6.790837 10.838766 14.473877 8.408009 9.645189 48 H 7.106841 9.817242 12.278594 6.077084 8.032447 6 7 8 9 10 6 N 0.000000 7 N 5.099425 0.000000 8 N 6.958523 2.256708 0.000000 9 N 7.599964 10.634616 12.740105 0.000000 10 C 3.179289 2.946702 4.380063 10.275979 0.000000 11 C 2.480919 4.441428 5.821290 10.016626 1.556885 12 C 3.535538 2.417334 3.596275 10.313172 1.549554 13 C 4.624161 3.312940 4.119686 11.709756 1.531703 14 C 3.005871 5.362141 6.863088 10.066809 2.545156 15 C 1.295822 4.891480 6.452982 8.858218 2.527076 16 C 5.492509 4.138802 4.269175 12.831139 2.571201 17 C 5.436373 3.613942 4.437419 12.071053 2.543257 18 C 1.375043 5.963226 7.761818 6.860034 4.371306 19 C 6.824707 5.032822 4.720280 14.123166 3.861225 20 C 6.778790 4.599145 4.873443 13.423850 3.838360 21 C 6.033218 2.199185 1.322011 12.276166 3.504235 22 C 2.313608 6.414443 7.919998 7.772181 4.748267 23 C 7.356620 5.202485 4.986725 14.370196 4.327774 24 C 2.446590 6.672709 8.631283 5.392571 5.466031 25 C 6.412098 1.323882 1.352939 11.754692 4.038003 26 C 3.732182 7.880317 9.758250 4.832390 6.767389 27 C 2.822393 6.432166 8.561832 4.835151 5.497371 28 C 4.866611 8.728545 10.688967 3.509380 7.856294 29 C 4.206439 7.441832 9.605042 3.512156 6.788254 30 C 5.059975 8.535920 10.622172 2.592457 7.869065 31 C 6.455178 9.663351 11.766395 1.163035 9.183514 32 H 3.327502 4.929214 5.928092 10.926734 2.142094 33 H 2.953547 2.712290 4.211966 9.330928 2.162198 34 H 3.973507 3.297852 3.919329 10.965383 2.202717 35 H 2.756947 5.282491 7.045066 9.256727 2.813204 36 H 4.037642 5.454531 6.747549 11.012168 2.760223 37 H 3.260163 6.373502 7.828256 10.151677 3.496611 38 H 3.737455 1.954483 4.043848 9.561787 1.929022 39 H 5.191934 3.529775 4.784937 11.344978 2.702396 40 H 7.569072 5.850885 5.236996 14.979455 4.725561 41 H 7.516985 5.197798 5.490199 13.818169 4.710259 42 H 6.364522 3.226779 2.151804 12.886799 3.901790 43 H 3.356844 7.249100 8.657721 7.743187 5.761919 44 H 7.130093 2.102444 2.147869 11.945192 4.873145 45 H 4.091332 8.317815 10.046663 5.636958 7.075453 46 H 2.442586 5.653237 7.839033 5.658782 4.695856 47 H 5.834819 9.696381 11.598105 3.486759 8.845928 48 H 4.840886 7.556535 9.770828 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522405 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857400 4.481197 17 C 3.548295 3.643925 1.395742 3.599736 4.883347 18 C 3.663321 4.366455 5.851267 4.278193 2.216631 19 C 4.447793 4.372077 2.449344 4.878695 5.821726 20 C 4.728293 4.801092 2.439602 4.668658 6.142821 21 C 4.798994 2.525110 3.396487 5.990210 5.385980 22 C 3.912638 4.480869 6.144155 4.781258 2.437299 23 C 5.069867 5.070172 2.796202 5.196095 6.514634 24 C 4.919869 5.476756 6.968530 5.316931 3.575894 25 C 5.569041 3.462954 4.003263 6.466715 6.132154 26 C 6.151215 6.637900 8.276403 6.579984 4.721817 27 C 5.188904 5.691284 6.947873 5.362875 4.108237 28 C 7.339019 7.754980 9.366534 7.651549 5.968497 29 C 6.549918 6.958944 8.211042 6.628861 5.493889 30 C 7.514188 7.898416 9.341682 7.676719 6.294983 31 C 8.887422 9.217852 10.634227 8.980405 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845576 1.092680 3.454621 4.174951 2.608764 34 H 2.741321 1.088989 2.867488 4.219673 3.047594 35 H 2.160253 4.170836 3.536672 1.090859 2.731277 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412245 2.710995 3.772948 3.728033 39 H 3.724201 3.888079 2.128569 3.580775 4.896374 40 H 5.168283 5.049472 3.426655 5.672217 6.472994 41 H 5.608807 5.716210 3.426368 5.364930 6.998281 42 H 4.959788 2.864007 3.700782 6.235160 5.545712 43 H 4.950126 5.342577 7.142232 5.831395 3.498589 44 H 6.420092 4.445600 4.796299 7.180841 6.979217 45 H 6.339365 6.839656 8.562710 6.878845 4.850319 46 H 4.528528 5.065589 6.081778 4.610952 3.695192 47 H 8.283084 8.673905 10.361683 8.623987 6.869059 48 H 7.013778 7.379087 8.447615 6.965363 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605863 6.746608 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090460 2.427455 0.000000 21 C 3.414283 4.106002 6.802409 4.128219 4.726020 22 C 6.631154 7.236341 1.373161 7.992095 8.513368 23 C 2.370899 2.388445 8.605162 1.388952 1.388003 24 C 7.862444 7.702589 1.467792 9.215983 9.078860 25 C 4.579976 4.102871 7.257713 5.179123 4.750257 26 C 9.090145 9.070492 2.508880 10.458048 10.443120 27 C 8.026725 7.446672 2.476205 9.327937 8.824136 28 C 10.272507 10.047956 3.777795 11.631087 11.431685 29 C 9.340697 8.603730 3.756219 10.622162 9.967673 30 C 10.389078 9.843684 4.267621 11.710032 11.220753 31 C 11.727421 11.051834 5.697012 13.031865 12.416593 32 H 2.753923 3.832463 4.316581 3.980423 4.803247 33 H 4.122446 4.470817 3.570083 5.448028 5.721976 34 H 2.914793 4.173428 4.657468 4.199270 5.170895 35 H 4.579860 3.813013 4.066253 5.604469 4.979500 36 H 3.405855 2.965030 5.338907 4.190256 3.825063 37 H 4.581051 4.600172 4.332205 5.546783 5.559262 38 H 3.984459 2.885442 4.844999 5.035187 4.196732 39 H 3.352777 1.084464 6.519202 3.869825 2.151562 40 H 2.154554 3.869190 8.635766 1.083780 3.413403 41 H 3.845091 2.167367 8.854891 3.402778 1.084561 42 H 3.316715 4.598913 7.064406 3.955772 5.098714 43 H 7.547694 8.272070 2.218150 8.899715 9.537156 44 H 5.461514 4.629232 7.980412 5.938700 5.163164 45 H 9.233682 9.480853 2.741198 10.605515 10.828772 46 H 7.242438 6.469272 2.659850 8.498589 7.836123 47 H 11.216985 11.087235 4.657331 12.584796 12.469897 48 H 9.665532 8.670937 4.626316 10.889421 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713798 8.820789 0.000000 24 C 7.807834 2.538195 9.735805 0.000000 25 C 2.086456 7.638333 5.231834 7.962350 0.000000 26 C 8.910528 3.036309 11.050023 1.402751 9.138046 27 C 7.909245 3.766183 9.655545 1.402996 7.705259 28 C 9.945685 4.417375 12.136947 2.424393 9.959411 29 C 9.056360 4.950157 10.877009 2.424381 8.658246 30 C 10.014935 5.216377 12.062679 2.800118 9.744590 31 C 11.244000 6.622180 13.321771 4.229539 10.822192 32 H 4.794936 4.236352 4.838303 5.688421 5.922340 33 H 3.253463 3.760958 6.105835 4.568840 3.887184 34 H 2.649697 4.450341 5.155363 5.915374 4.131559 35 H 6.296467 4.862254 5.744749 4.853033 6.445237 36 H 5.965831 5.804167 4.341036 6.371069 6.410207 37 H 6.875442 4.703479 5.955921 5.380509 7.494789 38 H 3.677341 5.577225 5.089500 5.509237 3.140625 39 H 4.578567 7.200837 3.377343 7.303194 4.141999 40 H 4.608517 8.508617 2.163202 9.947126 5.903396 41 H 5.545267 9.382663 2.145224 9.744566 5.239340 42 H 1.080819 6.883922 4.799573 8.189696 3.146438 43 H 7.554097 1.081048 9.791566 2.946808 8.431136 44 H 3.131292 8.473990 5.779877 8.548394 1.081036 45 H 9.104936 2.747014 11.315089 2.163251 9.557806 46 H 7.242757 4.021110 8.730730 2.146168 6.928698 47 H 10.834999 5.085874 13.139143 3.409993 10.907941 48 H 9.348532 5.891260 11.011164 3.410030 8.717487 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683133 4.819694 6.764284 6.054461 6.927071 34 H 6.965097 6.346835 8.177160 7.655772 8.485110 35 H 6.172720 4.650625 7.109572 5.830357 6.966615 36 H 7.656113 6.331381 8.708004 7.563924 8.671667 37 H 6.517099 5.586059 7.614794 6.830829 7.755670 38 H 6.852665 5.113895 7.689455 6.183295 7.402082 39 H 8.698087 6.868168 9.566560 7.931479 9.229650 40 H 11.132537 10.166385 12.354930 11.488460 12.522093 41 H 11.131429 9.359369 12.045108 10.421789 11.726097 42 H 9.227395 8.454226 10.345838 9.660410 10.545972 43 H 2.935384 4.308810 4.267098 5.311015 5.297211 44 H 9.726294 8.140502 10.438749 8.973523 10.097037 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238332 3.318472 0.000000 34 H 9.845507 2.588694 1.779431 0.000000 35 H 8.206778 3.061839 4.255809 4.713275 0.000000 36 H 9.946414 2.506726 4.733743 4.533271 1.776454 37 H 9.063146 2.488742 4.898481 4.857325 1.774752 38 H 8.563001 4.032642 2.547381 3.469928 3.467152 39 H 10.368894 4.279434 4.505828 4.629354 3.472637 40 H 13.870780 4.519246 6.127350 4.671387 6.490546 41 H 12.856729 5.778100 6.575076 6.176294 5.531649 42 H 11.823654 4.719356 3.650926 2.549127 6.701427 43 H 6.632342 5.176369 4.580341 5.216329 5.924734 44 H 11.079066 6.855834 4.775705 5.182992 7.043042 45 H 4.584758 6.848542 5.916291 7.000670 6.630318 46 H 4.602418 5.546952 4.307036 5.827676 3.809113 47 H 2.670549 8.961734 7.668982 9.029398 8.124984 48 H 2.672844 8.031252 6.531278 8.177490 6.058501 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810607 0.000000 39 H 3.081174 4.634555 2.417974 0.000000 40 H 5.014511 6.217105 6.009887 4.953523 0.000000 41 H 4.478892 6.250610 4.754098 2.505922 4.300761 42 H 6.201194 7.013110 4.499985 5.239776 4.198427 43 H 6.851317 5.681489 6.554667 8.256406 9.349849 44 H 7.084251 8.241199 3.660988 4.503363 6.693405 45 H 7.965614 6.714176 7.399052 9.219558 11.192505 46 H 5.501262 4.985506 4.180591 5.836426 9.387928 47 H 9.694032 8.522937 8.729793 10.630686 13.272386 48 H 7.810877 7.253049 6.257790 7.893424 11.812403 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425165 7.546611 0.000000 44 H 5.448616 4.162932 9.269424 0.000000 45 H 11.588279 9.300159 2.293896 10.228341 0.000000 46 H 8.327658 7.851273 4.769588 7.336085 4.296034 47 H 13.103423 11.190469 4.728492 11.396073 2.463271 48 H 10.347334 10.043435 6.330143 8.910688 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864031 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838020906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294412235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2411 759. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000428 -0.000000278 2 9 0.000000115 -0.000000038 0.000000247 3 9 -0.000000056 0.000000889 0.000000520 4 8 -0.000000055 0.000000287 0.000000257 5 7 0.000000550 0.000000057 0.000000642 6 7 -0.000000115 -0.000000151 -0.000000378 7 7 0.000000049 0.000000343 0.000000809 8 7 0.000000473 0.000000189 0.000001185 9 7 -0.000000066 -0.000000432 -0.000000620 10 6 -0.000000069 0.000000298 -0.000000083 11 6 -0.000000024 -0.000000271 -0.000000149 12 6 0.000000104 -0.000000178 0.000000317 13 6 -0.000000027 0.000000269 0.000000441 14 6 -0.000000322 0.000000329 -0.000000353 15 6 -0.000000110 -0.000000284 -0.000000417 16 6 -0.000000046 0.000000262 0.000000048 17 6 -0.000000218 0.000000614 0.000000218 18 6 0.000000197 -0.000000372 -0.000000294 19 6 -0.000000016 0.000000412 0.000000315 20 6 -0.000000111 0.000000826 0.000000348 21 6 -0.000000008 0.000000098 0.000000683 22 6 0.000000082 -0.000000775 -0.000000587 23 6 -0.000000411 0.000000646 0.000000502 24 6 -0.000000034 -0.000000474 -0.000000466 25 6 0.000000381 0.000000234 0.000000702 26 6 -0.000000058 -0.000000700 -0.000000606 27 6 0.000000020 -0.000000223 -0.000000311 28 6 0.000000127 -0.000000674 -0.000000685 29 6 -0.000000206 -0.000000187 -0.000000490 30 6 -0.000000127 -0.000000476 -0.000000471 31 6 0.000000082 -0.000000412 -0.000000612 32 1 -0.000000081 -0.000000057 -0.000000239 33 1 0.000000264 -0.000000229 0.000000220 34 1 0.000000292 -0.000000183 0.000000280 35 1 -0.000000335 0.000000307 -0.000000402 36 1 -0.000000362 0.000000380 -0.000000354 37 1 -0.000000333 0.000000120 -0.000000634 38 1 -0.000000051 0.000000302 0.000000329 39 1 -0.000000248 0.000000722 0.000000232 40 1 -0.000000011 0.000000342 0.000000325 41 1 -0.000000303 0.000001032 0.000000445 42 1 0.000000474 -0.000000188 0.000000763 43 1 0.000000194 -0.000000932 -0.000000512 44 1 0.000000264 0.000000480 0.000001119 45 1 0.000000149 -0.000000886 -0.000000653 46 1 -0.000000136 -0.000000005 -0.000000289 47 1 0.000000101 -0.000000879 -0.000000728 48 1 -0.000000129 -0.000000006 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000039 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 21 DE= -4.23D-11 DEPred=-1.68D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 5.43D-05 DXMaxT set to 8.54D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00170 0.00319 0.00363 0.00538 0.00627 Eigenvalues --- 0.00845 0.00998 0.01286 0.01349 0.01509 Eigenvalues --- 0.01806 0.01815 0.01871 0.02039 0.02048 Eigenvalues --- 0.02061 0.02122 0.02130 0.02166 0.02169 Eigenvalues --- 0.02170 0.02181 0.02196 0.02202 0.02206 Eigenvalues --- 0.02223 0.02243 0.02252 0.02253 0.02272 Eigenvalues --- 0.02443 0.02492 0.02512 0.02808 0.03981 Eigenvalues --- 0.04157 0.04876 0.05131 0.05359 0.05630 Eigenvalues --- 0.05672 0.05705 0.05928 0.06401 0.06637 Eigenvalues --- 0.07359 0.07922 0.08299 0.09219 0.12638 Eigenvalues --- 0.14704 0.15651 0.15850 0.15923 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16018 0.16083 0.16254 0.16723 0.17075 Eigenvalues --- 0.17317 0.19240 0.20367 0.22024 0.22304 Eigenvalues --- 0.22686 0.22890 0.23372 0.23896 0.24057 Eigenvalues --- 0.24454 0.24641 0.24813 0.24968 0.25023 Eigenvalues --- 0.25245 0.25312 0.25879 0.26191 0.27575 Eigenvalues --- 0.27928 0.28829 0.29593 0.30729 0.31786 Eigenvalues --- 0.32808 0.33143 0.34223 0.34430 0.34461 Eigenvalues --- 0.34478 0.34583 0.34751 0.34866 0.35330 Eigenvalues --- 0.35349 0.35356 0.35457 0.35464 0.35494 Eigenvalues --- 0.35578 0.35890 0.35923 0.36035 0.36239 Eigenvalues --- 0.37157 0.41051 0.41561 0.42378 0.42780 Eigenvalues --- 0.43427 0.44656 0.44951 0.45366 0.46140 Eigenvalues --- 0.46485 0.46882 0.47009 0.47411 0.47616 Eigenvalues --- 0.48118 0.49282 0.49605 0.50097 0.52118 Eigenvalues --- 0.53154 0.53677 0.55486 0.56260 0.60922 Eigenvalues --- 0.64324 0.65097 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.68316639D-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= 1.70349055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 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R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.963772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671846 2.621707 2 9 0 -3.554163 -0.958762 1.771972 3 9 0 -6.963787 -0.889615 -1.441921 4 8 0 -0.771348 0.245903 -1.229458 5 7 0 -2.101960 1.983030 0.745689 6 7 0 1.547136 -1.082995 0.259977 7 7 0 -1.827000 2.687791 -0.372895 8 7 0 -3.686355 3.488537 0.624267 9 7 0 8.584628 0.992349 -1.721462 10 6 0 -1.491788 -0.228677 -0.118119 11 6 0 -0.879070 -1.600220 0.290950 12 6 0 -1.349056 0.787612 1.042872 13 6 0 -2.971509 -0.419826 -0.464532 14 6 0 -0.803575 -2.548633 -0.906781 15 6 0 0.480109 -1.430936 0.907700 16 6 0 -3.931949 -0.771246 0.483802 17 6 0 -3.423576 -0.236801 -1.772291 18 6 0 2.643291 -0.980275 1.083772 19 6 0 -5.275577 -0.934677 0.187761 20 6 0 -4.761714 -0.391414 -2.121644 21 6 0 -3.218913 2.462684 1.314801 22 6 0 2.395879 -1.261439 2.404872 23 6 0 -5.668772 -0.737681 -1.129728 24 6 0 3.928006 -0.574165 0.501539 25 6 0 -2.805254 3.579435 -0.398398 26 6 0 5.127244 -0.656788 1.224526 27 6 0 3.959567 -0.086074 -0.813440 28 6 0 6.326039 -0.253785 0.657966 29 6 0 5.153735 0.318158 -1.390277 30 6 0 6.345010 0.238226 -0.655513 31 6 0 7.579634 0.653834 -1.243919 32 1 0 -1.545341 -2.022942 1.050774 33 1 0 -0.293421 1.048734 1.149650 34 1 0 -1.717342 0.385043 1.985315 35 1 0 -0.124130 -2.144615 -1.658510 36 1 0 -1.791738 -2.677209 -1.356486 37 1 0 -0.434541 -3.527922 -0.590871 38 1 0 -0.965734 1.199973 -1.302751 39 1 0 -2.690570 0.027761 -2.526460 40 1 0 -5.988685 -1.203337 0.958396 41 1 0 -5.104454 -0.247473 -3.140507 42 1 0 -3.640779 2.041842 2.216517 43 1 0 3.077528 -1.238522 3.243618 44 1 0 -2.874520 4.321613 -1.181350 45 1 0 5.129669 -1.052011 2.235703 46 1 0 3.029785 -0.028314 -1.369633 47 1 0 7.251796 -0.321679 1.220371 48 1 0 5.173422 0.698175 -2.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561884 4.266599 6.299273 0.000000 5 N 4.998695 3.437483 6.055995 2.947769 0.000000 6 N 2.562567 5.322106 8.681570 3.059372 4.790859 7 N 5.881586 4.569562 6.350372 2.794801 1.350379 8 N 7.089625 4.594907 5.846273 4.737957 2.188973 9 N 9.349290 12.781282 15.664390 9.398592 11.012332 10 C 3.820460 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595806 2.905841 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422605 2.827449 14 C 3.952133 4.155616 6.402103 2.813289 4.995240 15 C 1.751118 4.152742 7.824661 2.990883 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317149 17 C 6.224931 3.619404 3.615024 2.749907 3.607567 18 C 2.538546 6.235585 9.933946 4.302825 5.604720 19 C 6.536342 2.339566 2.346901 4.867275 4.346969 20 C 7.380441 4.115860 2.357828 4.138259 4.575354 21 C 5.875441 3.468096 5.732495 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050917 5.788785 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.598998 11.068319 5.074720 6.554338 25 C 7.021862 5.085922 6.193121 3.992477 2.086161 26 C 4.709569 8.703891 12.383746 6.452153 7.710987 27 C 4.964232 7.993878 10.970886 4.760760 6.591980 28 C 6.083332 9.967768 13.469717 7.361044 8.720219 29 C 6.283833 9.351889 12.177672 5.927705 7.744628 30 C 6.763164 10.262510 13.379632 7.139470 8.738365 31 C 8.188649 11.647211 14.626433 8.360952 9.972892 32 H 2.800026 2.384948 6.071039 3.308501 4.055947 33 H 3.263183 3.879402 7.413987 2.555994 2.075309 34 H 3.271476 2.285878 6.394988 3.353958 2.058681 35 H 4.393226 4.993955 6.957215 2.513475 5.170052 36 H 4.824476 3.980761 5.472923 3.098696 5.121836 37 H 3.893423 4.681416 7.093377 3.842264 5.910776 38 H 5.155371 4.562239 6.353139 0.976425 2.469877 39 H 6.418762 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030388 41 H 8.334069 5.200172 2.598972 4.761443 5.393758 42 H 5.761701 3.034592 5.746302 4.830505 2.129497 43 H 2.451894 6.798775 11.086208 6.084881 6.591293 44 H 7.968128 6.088217 6.629246 4.586617 3.127187 45 H 4.444326 8.696706 12.641319 6.965194 7.982987 46 H 4.883529 7.354168 10.030879 3.813588 5.903804 47 H 6.790837 10.838768 14.473878 8.408011 9.645194 48 H 7.106841 9.817243 12.278595 6.077085 8.032446 6 7 8 9 10 6 N 0.000000 7 N 5.099426 0.000000 8 N 6.958523 2.256707 0.000000 9 N 7.599964 10.634620 12.740111 0.000000 10 C 3.179289 2.946703 4.380062 10.275980 0.000000 11 C 2.480918 4.441430 5.821288 10.016626 1.556885 12 C 3.535537 2.417335 3.596275 10.313173 1.549554 13 C 4.624160 3.312941 4.119684 11.709757 1.531703 14 C 3.005871 5.362142 6.863086 10.066808 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492509 4.138802 4.269169 12.831140 2.571201 17 C 5.436372 3.613945 4.437419 12.071054 2.543256 18 C 1.375043 5.963228 7.761820 6.860034 4.371307 19 C 6.824707 5.032821 4.720274 14.123167 3.861225 20 C 6.778789 4.599148 4.873443 13.423851 3.838359 21 C 6.033218 2.199185 1.322011 12.276171 3.504233 22 C 2.313607 6.414446 7.920000 7.772181 4.748267 23 C 7.356619 5.202486 4.986722 14.370197 4.327774 24 C 2.446590 6.672712 8.631286 5.392572 5.466032 25 C 6.412099 1.323882 1.352939 11.754698 4.038003 26 C 3.732182 7.880322 9.758256 4.832391 6.767390 27 C 2.822393 6.432167 8.561833 4.835151 5.497371 28 C 4.866611 8.728551 10.688973 3.509380 7.856295 29 C 4.206439 7.441833 9.605044 3.512157 6.788254 30 C 5.059975 8.535924 10.622177 2.592457 7.869066 31 C 6.455178 9.663355 11.766400 1.163035 9.183516 32 H 3.327502 4.929215 5.928090 10.926734 2.142094 33 H 2.953547 2.712289 4.211967 9.330928 2.162198 34 H 3.973506 3.297852 3.919329 10.965382 2.202717 35 H 2.756947 5.282492 7.045064 9.256726 2.813203 36 H 4.037641 5.454532 6.747547 11.012167 2.760223 37 H 3.260162 6.373503 7.828254 10.151675 3.496611 38 H 3.737456 1.954485 4.043847 9.561791 1.929021 39 H 5.191933 3.529780 4.784939 11.344979 2.702396 40 H 7.569073 5.850883 5.236989 14.979457 4.725561 41 H 7.516984 5.197803 5.490201 13.818170 4.710258 42 H 6.364520 3.226778 2.151805 12.886803 3.901788 43 H 3.356844 7.249103 8.657725 7.743187 5.761920 44 H 7.130095 2.102444 2.147869 11.945199 4.873145 45 H 4.091332 8.317821 10.046670 5.636958 7.075455 46 H 2.442587 5.653235 7.839031 5.658782 4.695855 47 H 5.834818 9.696388 11.598113 3.486759 8.845930 48 H 4.840887 7.556535 9.770829 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857402 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883346 18 C 3.663321 4.366455 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878696 5.821727 20 C 4.728291 4.801093 2.439602 4.668656 6.142819 21 C 4.798992 2.525110 3.396484 5.990207 5.385979 22 C 3.912637 4.480869 6.144156 4.781257 2.437299 23 C 5.069866 5.070174 2.796202 5.196094 6.514633 24 C 4.919869 5.476756 6.968530 5.316930 3.575894 25 C 5.569041 3.462954 4.003262 6.466714 6.132155 26 C 6.151214 6.637902 8.276404 6.579982 4.721816 27 C 5.188904 5.691283 6.947874 5.362876 4.108237 28 C 7.339019 7.754982 9.366535 7.651547 5.968497 29 C 6.549919 6.958943 8.211042 6.628861 5.493889 30 C 7.514188 7.898417 9.341683 7.676718 6.294983 31 C 8.887422 9.217853 10.634228 8.980404 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174950 2.608764 34 H 2.741321 1.088989 2.867490 4.219673 3.047593 35 H 2.160253 4.170835 3.536672 1.090859 2.731277 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710994 3.772948 3.728034 39 H 3.724199 3.888080 2.128570 3.580771 4.896372 40 H 5.168284 5.049473 3.426655 5.672219 6.472995 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959785 2.864006 3.700778 6.235157 5.545710 43 H 4.950126 5.342578 7.142233 5.831394 3.498589 44 H 6.420093 4.445601 4.796298 7.180841 6.979217 45 H 6.339365 6.839659 8.562711 6.878842 4.850318 46 H 4.528529 5.065586 6.081778 4.610953 3.695192 47 H 8.283084 8.673908 10.361684 8.623984 6.869058 48 H 7.013779 7.379086 8.447615 6.965364 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414277 4.106001 6.802410 4.128214 4.726020 22 C 6.631155 7.236341 1.373161 7.992096 8.513367 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862445 7.702588 1.467792 9.215984 9.078860 25 C 4.579973 4.102873 7.257715 5.179120 4.750258 26 C 9.090146 9.070492 2.508880 10.458049 10.443120 27 C 8.026726 7.446672 2.476205 9.327938 8.824136 28 C 10.272508 10.047957 3.777795 11.631088 11.431686 29 C 9.340697 8.603730 3.756219 10.622163 9.967673 30 C 10.389080 9.843685 4.267621 11.710033 11.220753 31 C 11.727422 11.051834 5.697012 13.031866 12.416594 32 H 2.753924 3.832461 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570084 5.448029 5.721977 34 H 2.914795 4.173431 4.657467 4.199273 5.170899 35 H 4.579861 3.813010 4.066253 5.604469 4.979497 36 H 3.405857 2.965027 5.338906 4.190257 3.825060 37 H 4.581053 4.600170 4.332203 5.546785 5.559260 38 H 3.984458 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845091 2.167367 8.854890 3.402778 1.084561 42 H 3.316708 4.598911 7.064407 3.955766 5.098712 43 H 7.547695 8.272070 2.218150 8.899716 9.537155 44 H 5.461511 4.629235 7.980415 5.938697 5.163165 45 H 9.233684 9.480854 2.741198 10.605517 10.828772 46 H 7.242438 6.469271 2.659850 8.498589 7.836122 47 H 11.216987 11.087236 4.657331 12.584797 12.469897 48 H 9.665533 8.670937 4.626316 10.889421 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713796 8.820789 0.000000 24 C 7.807836 2.538195 9.735806 0.000000 25 C 2.086456 7.638336 5.231833 7.962354 0.000000 26 C 8.910533 3.036309 11.050023 1.402751 9.138052 27 C 7.909246 3.766183 9.655545 1.402996 7.705260 28 C 9.945690 4.417375 12.136948 2.424393 9.959418 29 C 9.056361 4.950157 10.877009 2.424381 8.658248 30 C 10.014938 5.216377 12.062680 2.800118 9.744595 31 C 11.244004 6.622180 13.321772 4.229539 10.822198 32 H 4.794934 4.236352 4.838302 5.688421 5.922340 33 H 3.253465 3.760960 6.105836 4.568840 3.887185 34 H 2.649698 4.450340 5.155366 5.915372 4.131559 35 H 6.296465 4.862254 5.744748 4.853032 6.445236 36 H 5.965829 5.804167 4.341035 6.371068 6.410207 37 H 6.875441 4.703478 5.955920 5.380507 7.494789 38 H 3.677340 5.577227 5.089499 5.509239 3.140626 39 H 4.578568 7.200836 3.377344 7.303194 4.142003 40 H 4.608511 8.508618 2.163202 9.947127 5.903392 41 H 5.545267 9.382662 2.145225 9.744565 5.239342 42 H 1.080819 6.883923 4.799569 8.189698 3.146438 43 H 7.554101 1.081048 9.791566 2.946808 8.431140 44 H 3.131292 8.473993 5.779876 8.548398 1.081036 45 H 9.104942 2.747014 11.315090 2.163251 9.557813 46 H 7.242754 4.021109 8.730730 2.146168 6.928697 47 H 10.835006 5.085874 13.139144 3.409993 10.907950 48 H 9.348532 5.891260 11.011165 3.410030 8.717488 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683135 4.819691 6.764286 6.054460 6.927071 34 H 6.965097 6.346833 8.177160 7.655769 8.485108 35 H 6.172718 4.650626 7.109570 5.830357 6.966614 36 H 7.656111 6.331381 8.708003 7.563925 8.671666 37 H 6.517095 5.586058 7.614790 6.830828 7.755667 38 H 6.852669 5.113897 7.689460 6.183297 7.402085 39 H 8.698087 6.868168 9.566561 7.931479 9.229651 40 H 11.132539 10.166386 12.354932 11.488461 12.522095 41 H 11.131428 9.359369 12.045108 10.421789 11.726097 42 H 9.227398 8.454226 10.345842 9.660410 10.545975 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726301 8.140504 10.438756 8.973526 10.097043 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238333 3.318474 0.000000 34 H 9.845506 2.588695 1.779431 0.000000 35 H 8.206777 3.061839 4.255807 4.713274 0.000000 36 H 9.946413 2.506726 4.733743 4.533273 1.776454 37 H 9.063143 2.488743 4.898480 4.857326 1.774752 38 H 8.563005 4.032641 2.547380 3.469928 3.467150 39 H 10.368894 4.279432 4.505828 4.629356 3.472632 40 H 13.870781 4.519247 6.127351 4.671390 6.490547 41 H 12.856730 5.778098 6.575077 6.176298 5.531645 42 H 11.823657 4.719353 3.650928 2.549127 6.701424 43 H 6.632342 5.176369 4.580343 5.216328 5.924734 44 H 11.079073 6.855834 4.775705 5.182992 7.043041 45 H 4.584758 6.848541 5.916296 7.000670 6.630315 46 H 4.602419 5.546952 4.307031 5.827672 3.809116 47 H 2.670549 8.961734 7.668985 9.029399 8.124982 48 H 2.672844 8.031252 6.531275 8.177488 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964557 4.810606 0.000000 39 H 3.081170 4.634550 2.417975 0.000000 40 H 5.014513 6.217109 6.009885 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201190 7.013107 4.499984 5.239776 4.198419 43 H 6.851316 5.681487 6.554670 8.256405 9.349850 44 H 7.084250 8.241199 3.660988 4.503368 6.693401 45 H 7.965611 6.714171 7.399056 9.219558 11.192507 46 H 5.501264 4.985508 4.180591 5.836425 9.387928 47 H 9.694030 8.522932 8.729798 10.630686 13.272388 48 H 7.810878 7.253049 6.257792 7.893424 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425165 7.546614 0.000000 44 H 5.448619 4.162932 9.269429 0.000000 45 H 11.588278 9.300165 2.293897 10.228349 0.000000 46 H 8.327657 7.851270 4.769587 7.336084 4.296034 47 H 13.103423 11.190475 4.728492 11.396082 2.463271 48 H 10.347334 10.043435 6.330143 8.910689 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838165563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294556753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 2 cycles NFock= 2 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 0.000000267 -0.000000703 -0.000000368 2 9 0.000000150 -0.000000042 0.000000189 3 9 -0.000000116 0.000000892 0.000000505 4 8 -0.000000051 0.000000385 0.000000198 5 7 0.000000322 0.000000172 0.000000274 6 7 0.000000032 -0.000000223 -0.000000436 7 7 0.000000172 0.000000284 0.000000747 8 7 0.000000204 0.000000203 0.000001174 9 7 -0.000000000 -0.000000407 -0.000000650 10 6 -0.000000094 0.000000284 -0.000000002 11 6 -0.000000087 -0.000000081 -0.000000231 12 6 0.000000121 -0.000000144 0.000000267 13 6 -0.000000057 0.000000286 0.000000454 14 6 -0.000000318 0.000000262 -0.000000371 15 6 -0.000000223 -0.000000163 -0.000000249 16 6 -0.000000050 0.000000245 0.000000108 17 6 -0.000000193 0.000000634 0.000000219 18 6 0.000000230 -0.000000512 -0.000000201 19 6 -0.000000030 0.000000421 0.000000270 20 6 -0.000000190 0.000000813 0.000000348 21 6 0.000000208 0.000000093 0.000000933 22 6 0.000000034 -0.000000538 -0.000000568 23 6 -0.000000308 0.000000650 0.000000540 24 6 -0.000000055 -0.000000486 -0.000000535 25 6 0.000000670 -0.000000009 0.000000859 26 6 -0.000000019 -0.000000684 -0.000000614 27 6 0.000000058 -0.000000206 -0.000000325 28 6 0.000000118 -0.000000606 -0.000000793 29 6 -0.000000044 -0.000000222 -0.000000380 30 6 -0.000000021 -0.000000423 -0.000000593 31 6 -0.000000283 -0.000000530 -0.000000444 32 1 -0.000000091 -0.000000079 -0.000000203 33 1 0.000000217 -0.000000226 0.000000217 34 1 0.000000243 -0.000000208 0.000000280 35 1 -0.000000331 0.000000313 -0.000000387 36 1 -0.000000358 0.000000389 -0.000000340 37 1 -0.000000336 0.000000114 -0.000000626 38 1 -0.000000010 0.000000309 0.000000313 39 1 -0.000000234 0.000000727 0.000000249 40 1 0.000000012 0.000000338 0.000000331 41 1 -0.000000304 0.000001040 0.000000439 42 1 0.000000399 -0.000000151 0.000000792 43 1 0.000000165 -0.000000886 -0.000000549 44 1 0.000000243 0.000000482 0.000001115 45 1 0.000000143 -0.000000868 -0.000000646 46 1 -0.000000118 -0.000000028 -0.000000294 47 1 0.000000064 -0.000000869 -0.000000723 48 1 -0.000000151 -0.000000040 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000057 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 22 DE= -1.82D-12 DEPred=-1.96D-12 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.71D-05 DXMaxT set to 8.54D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00134 0.00335 0.00369 0.00538 0.00628 Eigenvalues --- 0.00849 0.00998 0.01309 0.01348 0.01510 Eigenvalues --- 0.01809 0.01827 0.01876 0.02039 0.02056 Eigenvalues --- 0.02062 0.02123 0.02130 0.02166 0.02168 Eigenvalues --- 0.02170 0.02181 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02243 0.02253 0.02254 0.02272 Eigenvalues --- 0.02443 0.02495 0.02511 0.02809 0.03954 Eigenvalues --- 0.04173 0.04871 0.05129 0.05354 0.05626 Eigenvalues --- 0.05670 0.05705 0.05935 0.06411 0.06653 Eigenvalues --- 0.07379 0.07929 0.08304 0.09221 0.12634 Eigenvalues --- 0.14672 0.15582 0.15766 0.15915 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16020 0.16084 0.16216 0.16725 0.17112 Eigenvalues --- 0.17275 0.19226 0.20382 0.22023 0.22297 Eigenvalues --- 0.22687 0.22854 0.23368 0.23833 0.24062 Eigenvalues --- 0.24462 0.24592 0.24812 0.24976 0.25029 Eigenvalues --- 0.25228 0.25326 0.25871 0.26224 0.27593 Eigenvalues --- 0.27942 0.28843 0.29598 0.30711 0.31803 Eigenvalues --- 0.32889 0.33094 0.34226 0.34441 0.34457 Eigenvalues --- 0.34503 0.34573 0.34774 0.34852 0.35327 Eigenvalues --- 0.35350 0.35353 0.35458 0.35476 0.35497 Eigenvalues --- 0.35587 0.35891 0.35927 0.36057 0.36222 Eigenvalues --- 0.37122 0.41116 0.41561 0.42409 0.42770 Eigenvalues --- 0.43420 0.44673 0.44868 0.45377 0.46176 Eigenvalues --- 0.46480 0.46957 0.47003 0.47405 0.47625 Eigenvalues --- 0.48159 0.49282 0.49552 0.50231 0.52261 Eigenvalues --- 0.53216 0.53703 0.55367 0.56270 0.60858 Eigenvalues --- 0.64471 0.65503 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.27817364D-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= 1.34021393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07232 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 -0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11969 0.00000 0.00000 0.00001 0.00001 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01758 D11 1.05832 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0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91269 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22160 0.00000 0.00000 0.00000 0.00000 1.22160 D36 1.19236 0.00000 0.00000 0.00000 0.00000 1.19236 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93743 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24456 -0.00000 0.00000 -0.00000 -0.00000 1.24456 D40 -0.83596 0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.822315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745735 -1.671868 2.621695 2 9 0 -3.554158 -0.958785 1.771965 3 9 0 -6.963791 -0.889593 -1.441917 4 8 0 -0.771347 0.245907 -1.229459 5 7 0 -2.101954 1.983022 0.745701 6 7 0 1.547136 -1.083002 0.259971 7 7 0 -1.826993 2.687788 -0.372880 8 7 0 -3.686341 3.488538 0.624293 9 7 0 8.584625 0.992350 -1.721463 10 6 0 -1.491788 -0.228680 -0.118123 11 6 0 -0.879071 -1.600226 0.290937 12 6 0 -1.349053 0.787600 1.042876 13 6 0 -2.971510 -0.419824 -0.464535 14 6 0 -0.803577 -2.548632 -0.906800 15 6 0 0.480107 -1.430948 0.907690 16 6 0 -3.931948 -0.771254 0.483798 17 6 0 -3.423580 -0.236782 -1.772290 18 6 0 2.643288 -0.980280 1.083769 19 6 0 -5.275577 -0.934678 0.187759 20 6 0 -4.761719 -0.391388 -2.121641 21 6 0 -3.218902 2.462679 1.314820 22 6 0 2.395873 -1.261449 2.404867 23 6 0 -5.668775 -0.737666 -1.129727 24 6 0 3.928003 -0.574166 0.501538 25 6 0 -2.805244 3.579437 -0.398375 26 6 0 5.127229 -0.656709 1.224554 27 6 0 3.959577 -0.086151 -0.813468 28 6 0 6.326024 -0.253705 0.657994 29 6 0 5.153745 0.318081 -1.390306 30 6 0 6.345008 0.238227 -0.655514 31 6 0 7.579631 0.653835 -1.243921 32 1 0 -1.545342 -2.022952 1.050757 33 1 0 -0.293418 1.048718 1.149655 34 1 0 -1.717341 0.385025 1.985316 35 1 0 -0.124130 -2.144611 -1.658525 36 1 0 -1.791739 -2.677203 -1.356507 37 1 0 -0.434545 -3.527924 -0.590896 38 1 0 -0.965731 1.199978 -1.302744 39 1 0 -2.690576 0.027788 -2.526458 40 1 0 -5.988683 -1.203347 0.958393 41 1 0 -5.104463 -0.247434 -3.140501 42 1 0 -3.640766 2.041835 2.216536 43 1 0 3.077519 -1.238537 3.243616 44 1 0 -2.874509 4.321619 -1.181322 45 1 0 5.129647 -1.051865 2.235757 46 1 0 3.029805 -0.028449 -1.369683 47 1 0 7.251771 -0.321536 1.220423 48 1 0 5.173441 0.698037 -2.406844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440677 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561885 4.266599 6.299274 0.000000 5 N 4.998691 3.437491 6.055993 2.947768 0.000000 6 N 2.562566 5.322100 8.681572 3.059374 4.790855 7 N 5.881583 4.569568 6.350370 2.794799 1.350378 8 N 7.089620 4.594922 5.846276 4.737958 2.188973 9 N 9.349292 12.781276 15.664389 9.398588 11.012324 10 C 3.820459 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124257 6.366443 2.394038 3.813387 12 C 3.595802 2.905843 6.364940 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827449 14 C 3.952133 4.155609 6.402109 2.813289 4.995241 15 C 1.751118 4.152735 7.824662 2.990884 4.283512 16 C 5.221344 1.355458 3.593669 3.736209 3.317153 17 C 6.224931 3.619403 3.615024 2.749908 3.607562 18 C 2.538546 6.235576 9.933946 4.302824 5.604710 19 C 6.536336 2.339566 2.346901 4.867275 4.346971 20 C 7.380442 4.115860 2.357828 4.138260 4.575349 21 C 5.875436 3.468111 5.732497 4.168688 1.342215 22 C 1.714180 5.991247 10.126171 5.050914 5.788771 23 C 7.489449 3.597265 1.340750 4.996215 4.862261 24 C 3.978296 7.598990 11.068319 5.074718 6.554327 25 C 7.021857 5.085932 6.193119 3.992475 2.086160 26 C 4.709569 8.703872 12.383743 6.452140 7.710939 27 C 4.964235 7.993883 10.970891 4.760773 6.592014 28 C 6.083332 9.967752 13.469713 7.361031 8.720175 29 C 6.283836 9.351893 12.177677 5.927714 7.744657 30 C 6.763166 10.262503 13.379631 7.139467 8.738357 31 C 8.188651 11.647204 14.626432 8.360948 9.972884 32 H 2.800026 2.384939 6.071039 3.308501 4.055947 33 H 3.263178 3.879403 7.413985 2.555994 2.075309 34 H 3.271473 2.285878 6.394983 3.353958 2.058681 35 H 4.393226 4.993950 6.957223 2.513477 5.170053 36 H 4.824476 3.980756 5.472930 3.098696 5.121837 37 H 3.893424 4.681407 7.093383 3.842265 5.910776 38 H 5.155370 4.562241 6.353141 0.976425 2.469876 39 H 6.418766 4.493945 4.503131 2.326633 3.856999 40 H 6.952588 2.578492 2.609744 5.840173 5.030392 41 H 8.334071 5.200172 2.598973 4.761445 5.393752 42 H 5.761696 3.034611 5.746306 4.830507 2.129497 43 H 2.451892 6.798761 11.086202 6.084878 6.591279 44 H 7.968124 6.088226 6.629244 4.586614 3.127186 45 H 4.444326 8.696680 12.641316 6.965176 7.982911 46 H 4.883533 7.354185 10.030889 3.813619 5.903881 47 H 6.790836 10.838745 14.473871 8.407993 9.645129 48 H 7.106844 9.817254 12.278601 6.077102 8.032502 6 7 8 9 10 6 N 0.000000 7 N 5.099422 0.000000 8 N 6.958519 2.256708 0.000000 9 N 7.599962 10.634612 12.740099 0.000000 10 C 3.179289 2.946702 4.380064 10.275977 0.000000 11 C 2.480919 4.441428 5.821290 10.016623 1.556885 12 C 3.535534 2.417334 3.596275 10.313168 1.549554 13 C 4.624161 3.312940 4.119688 11.709754 1.531703 14 C 3.005873 5.362140 6.863090 10.066804 2.545157 15 C 1.295822 4.891478 6.452980 8.858218 2.527076 16 C 5.492507 4.138805 4.269179 12.831136 2.571201 17 C 5.436376 3.613939 4.437417 12.071053 2.543257 18 C 1.375043 5.963218 7.761808 6.860035 4.371304 19 C 6.824706 5.032823 4.720284 14.123163 3.861225 20 C 6.778794 4.599142 4.873441 13.423851 3.838360 21 C 6.033214 2.199186 1.322011 12.276161 3.504235 22 C 2.313607 6.414433 7.919984 7.772185 4.748263 23 C 7.356622 5.202484 4.986726 14.370195 4.327774 24 C 2.446589 6.672700 8.631273 5.392572 5.466029 25 C 6.412095 1.323881 1.352939 11.754688 4.038002 26 C 3.732187 7.880271 9.758197 4.832390 6.767376 27 C 2.822386 6.432204 8.561871 4.835150 5.497381 28 C 4.866614 8.728504 10.688919 3.509380 7.856282 29 C 4.206433 7.441866 9.605078 3.512156 6.788262 30 C 5.059974 8.535914 10.622165 2.592457 7.869063 31 C 6.455176 9.663346 11.766388 1.163035 9.183512 32 H 3.327502 4.929214 5.928092 10.926733 2.142093 33 H 2.953541 2.712290 4.211966 9.330924 2.162198 34 H 3.973503 3.297852 3.919329 10.965380 2.202717 35 H 2.756949 5.282491 7.045068 9.256721 2.813204 36 H 4.037643 5.454530 6.747552 11.012163 2.760223 37 H 3.260165 6.373502 7.828257 10.151674 3.496611 38 H 3.737456 1.954482 4.043847 9.561785 1.929022 39 H 5.191940 3.529770 4.784932 11.344979 2.702396 40 H 7.569071 5.850887 5.237002 14.979452 4.725561 41 H 7.516990 5.197794 5.490194 13.818171 4.710259 42 H 6.364517 3.226779 2.151805 12.886793 3.901792 43 H 3.356843 7.249090 8.657706 7.743196 5.761915 44 H 7.130091 2.102444 2.147869 11.945188 4.873144 45 H 4.091343 8.317742 10.046578 5.636957 7.075435 46 H 2.442573 5.653321 7.839117 5.658781 4.695880 47 H 5.834823 9.696319 11.598031 3.486759 8.845911 48 H 4.840877 7.556600 9.770897 3.491782 7.107905 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522405 0.000000 14 C 1.529622 3.902464 3.070400 0.000000 15 C 1.502134 2.878551 3.849549 2.487857 0.000000 16 C 3.169297 3.068215 1.394733 3.857401 4.481195 17 C 3.548297 3.643924 1.395742 3.599742 4.883349 18 C 3.663322 4.366447 5.851265 4.278196 2.216632 19 C 4.447793 4.372077 2.449344 4.878698 5.821725 20 C 4.728295 4.801091 2.439602 4.668665 6.142823 21 C 4.798994 2.525110 3.396488 5.990211 5.385978 22 C 3.912637 4.480858 6.144151 4.781261 2.437299 23 C 5.069868 5.070172 2.796202 5.196100 6.514634 24 C 4.919869 5.476748 6.968529 5.316933 3.575894 25 C 5.569040 3.462953 4.003262 6.466714 6.132152 26 C 6.151221 6.637866 8.276395 6.580008 4.721821 27 C 5.188897 5.691310 6.947882 5.362850 4.108233 28 C 7.339023 7.754950 9.366526 7.651567 5.968500 29 C 6.549912 6.958965 8.211048 6.628838 5.493885 30 C 7.514187 7.898412 9.341681 7.676717 6.294983 31 C 8.887420 9.217848 10.634226 8.980402 7.705776 32 H 1.095419 2.817410 2.626801 2.158376 2.115038 33 H 2.845575 1.092680 3.454620 4.174949 2.608761 34 H 2.741321 1.088989 2.867488 4.219673 3.047591 35 H 2.160253 4.170835 3.536676 1.090859 2.731278 36 H 2.169542 4.237673 2.698747 1.093267 3.441079 37 H 2.165930 4.704178 4.014031 1.093157 2.734896 38 H 3.223115 2.412244 2.710996 3.772949 3.728034 39 H 3.724204 3.888077 2.128570 3.580782 4.896378 40 H 5.168282 5.049473 3.426655 5.672218 6.472991 41 H 5.608810 5.716209 3.426369 5.364938 6.998284 42 H 4.959788 2.864007 3.700785 6.235163 5.545710 43 H 4.950125 5.342567 7.142227 5.831398 3.498588 44 H 6.420091 4.445600 4.796298 7.180841 6.979215 45 H 6.339379 6.839601 8.562698 6.878889 4.850328 46 H 4.528515 5.065645 6.081796 4.610900 3.695184 47 H 8.283091 8.673861 10.361670 8.624016 6.869063 48 H 7.013768 7.379127 8.447627 6.965323 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605860 6.746610 0.000000 19 C 1.385527 2.785452 7.969525 0.000000 20 C 2.760639 1.391605 8.090462 2.427455 0.000000 21 C 3.414287 4.106000 6.802399 4.128222 4.726018 22 C 6.631147 7.236340 1.373161 7.992089 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862441 7.702590 1.467792 9.215981 9.078862 25 C 4.579978 4.102866 7.257704 5.179124 4.750252 26 C 9.090134 9.070488 2.508881 10.458039 10.443118 27 C 8.026732 7.446680 2.476205 9.327943 8.824143 28 C 10.272497 10.047953 3.777796 11.631079 11.431683 29 C 9.340702 8.603737 3.756219 10.622167 9.967679 30 C 10.389076 9.843685 4.267622 11.710030 11.220754 31 C 11.727418 11.051834 5.697013 13.031863 12.416594 32 H 2.753920 3.832464 4.316582 3.980421 4.803248 33 H 4.122446 4.470816 3.570072 5.448028 5.721975 34 H 2.914793 4.173427 4.657460 4.199270 5.170894 35 H 4.579862 3.813020 4.066257 5.604472 4.979508 36 H 3.405857 2.965036 5.338910 4.190260 3.825070 37 H 4.581051 4.600178 4.332210 5.546784 5.559269 38 H 3.984461 2.885442 4.844996 5.035189 4.196732 39 H 3.352777 1.084464 6.519206 3.869825 2.151562 40 H 2.154554 3.869190 8.635763 1.083780 3.413403 41 H 3.845091 2.167367 8.854895 3.402778 1.084561 42 H 3.316720 4.598912 7.064395 3.955776 5.098714 43 H 7.547686 8.272068 2.218150 8.899707 9.537153 44 H 5.461516 4.629227 7.980404 5.938701 5.163158 45 H 9.233667 9.480849 2.741201 10.605504 10.828770 46 H 7.242454 6.469287 2.659850 8.498602 7.836135 47 H 11.216970 11.087229 4.657331 12.584784 12.469892 48 H 9.665543 8.670947 4.626316 10.889430 9.998780 21 22 23 24 25 21 C 0.000000 22 C 6.825176 0.000000 23 C 4.713798 8.820785 0.000000 24 C 7.807823 2.538196 9.735805 0.000000 25 C 2.086456 7.638321 5.231832 7.962341 0.000000 26 C 8.910479 3.036306 11.050018 1.402751 9.137996 27 C 7.909280 3.766189 9.655551 1.402996 7.705300 28 C 9.945641 4.417375 12.136943 2.424393 9.959365 29 C 9.056391 4.950163 10.877014 2.424381 8.658283 30 C 10.014928 5.216381 12.062679 2.800119 9.744584 31 C 11.243994 6.622183 13.321771 4.229539 10.822187 32 H 4.794937 4.236352 4.838302 5.688421 5.922339 33 H 3.253463 3.760946 6.105835 4.568829 3.887184 34 H 2.649697 4.450329 5.155362 5.915366 4.131559 35 H 6.296469 4.862257 5.744755 4.853035 6.445237 36 H 5.965834 5.804170 4.341042 6.371071 6.410207 37 H 6.875444 4.703485 5.955925 5.380513 7.494789 38 H 3.677341 5.577220 5.089501 5.509233 3.140624 39 H 4.578564 7.200838 3.377344 7.303198 4.141992 40 H 4.608522 8.508609 2.163202 9.947122 5.903399 41 H 5.545263 9.382663 2.145225 9.744570 5.239332 42 H 1.080819 6.883906 4.799574 8.189685 3.146438 43 H 7.554082 1.081048 9.791560 2.946812 8.431124 44 H 3.131292 8.473979 5.779875 8.548385 1.081036 45 H 9.104857 2.747006 11.315084 2.163252 9.557725 46 H 7.242831 4.021117 8.730742 2.146167 6.928786 47 H 10.834932 5.085872 13.139135 3.409993 10.907871 48 H 9.348592 5.891267 11.011172 3.410030 8.717559 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386427 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453382 1.429422 32 H 6.813225 6.126229 8.077309 7.504465 8.383431 33 H 5.683090 4.819725 6.764248 6.054487 6.927065 34 H 6.965064 6.346857 8.177132 7.655790 8.485105 35 H 6.172745 4.650596 7.109591 5.830330 6.966613 36 H 7.656135 6.331357 8.708022 7.563902 8.671665 37 H 6.517137 5.586023 7.614824 6.830797 7.755669 38 H 6.852641 5.113920 7.689433 6.183316 7.402079 39 H 8.698087 6.868177 9.566559 7.931486 9.229653 40 H 11.132527 10.166391 12.354921 11.488464 12.522091 41 H 11.131430 9.359376 12.045109 10.421795 11.726099 42 H 9.227346 8.454257 10.345795 9.660438 10.545964 43 H 2.935378 4.308822 4.267097 5.311027 5.297219 44 H 9.726243 8.140546 10.438701 8.973563 10.097032 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409799 2.157474 48 H 3.876148 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238327 3.318472 0.000000 34 H 9.845502 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255806 4.713275 0.000000 36 H 9.946410 2.506727 4.733741 4.533272 1.776454 37 H 9.063143 2.488742 4.898478 4.857325 1.774752 38 H 8.562999 4.032641 2.547380 3.469928 3.467153 39 H 10.368895 4.279436 4.505827 4.629353 3.472646 40 H 13.870777 4.519243 6.127350 4.671387 6.490548 41 H 12.856731 5.778101 6.575074 6.176293 5.531659 42 H 11.823647 4.719357 3.650925 2.549126 6.701429 43 H 6.632350 5.176367 4.580329 5.216316 5.924737 44 H 11.079061 6.855833 4.775706 5.182992 7.043042 45 H 4.584757 6.848556 5.916223 7.000616 6.630362 46 H 4.602418 5.546940 4.307105 5.827724 3.809052 47 H 2.670549 8.961741 7.668929 9.029355 8.125014 48 H 2.672844 8.031241 6.531325 8.177525 6.058455 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964557 4.810607 0.000000 39 H 3.081181 4.634562 2.417973 0.000000 40 H 5.014514 6.217106 6.009888 4.953523 0.000000 41 H 4.478901 6.250619 4.754098 2.505922 4.300761 42 H 6.201198 7.013112 4.499985 5.239774 4.198433 43 H 6.851318 5.681493 6.554663 8.256406 9.349839 44 H 7.084250 8.241199 3.660986 4.503355 6.693408 45 H 7.965656 6.714244 7.399015 9.219557 11.192491 46 H 5.501214 4.985434 4.180648 5.836441 9.387941 47 H 9.694061 8.522984 8.729760 10.630682 13.272372 48 H 7.810838 7.252994 6.257828 7.893434 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425164 7.546594 0.000000 44 H 5.448607 4.162932 9.269414 0.000000 45 H 11.588281 9.300080 2.293874 10.228258 0.000000 46 H 8.327668 7.851341 4.769603 7.336176 4.296035 47 H 13.103422 11.190404 4.728486 11.396000 2.463269 48 H 10.347341 10.043490 6.330158 8.910766 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489711 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864030 0.0632084 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840345939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296737519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000190 -0.000000220 2 9 0.000000071 -0.000000040 0.000000289 3 9 -0.000000253 0.000000850 0.000000486 4 8 -0.000000170 0.000000151 0.000000256 5 7 0.000000285 -0.000000142 0.000001179 6 7 -0.000000626 -0.000000324 -0.000000186 7 7 0.000000129 -0.000000024 0.000000672 8 7 0.000000535 -0.000000154 0.000000910 9 7 -0.000000250 -0.000000513 -0.000000519 10 6 -0.000000079 0.000000227 0.000000044 11 6 0.000000126 -0.000000428 -0.000000030 12 6 0.000000166 -0.000000114 0.000000235 13 6 -0.000000042 0.000000347 0.000000122 14 6 -0.000000353 0.000000412 -0.000000370 15 6 0.000000300 -0.000000193 -0.000000768 16 6 0.000000273 0.000000330 0.000000054 17 6 -0.000000204 0.000000587 0.000000397 18 6 -0.000000101 -0.000000178 -0.000000634 19 6 -0.000000191 0.000000381 0.000000382 20 6 -0.000000025 0.000000828 0.000000377 21 6 0.000000337 0.000000278 0.000000403 22 6 0.000000184 -0.000001040 -0.000000328 23 6 -0.000000175 0.000000733 0.000000326 24 6 0.000000164 -0.000000470 -0.000000313 25 6 -0.000000020 0.000000926 0.000001093 26 6 0.000000190 -0.000000668 -0.000000610 27 6 -0.000000191 -0.000000196 -0.000000440 28 6 0.000000005 -0.000000746 -0.000000641 29 6 -0.000000133 -0.000000125 -0.000000545 30 6 -0.000000068 -0.000000545 -0.000000282 31 6 0.000000375 -0.000000270 -0.000000802 32 1 -0.000000038 -0.000000084 -0.000000289 33 1 0.000000247 -0.000000176 0.000000257 34 1 0.000000284 -0.000000145 0.000000206 35 1 -0.000000368 0.000000270 -0.000000379 36 1 -0.000000327 0.000000381 -0.000000347 37 1 -0.000000347 0.000000147 -0.000000659 38 1 -0.000000026 0.000000322 0.000000293 39 1 -0.000000280 0.000000691 0.000000284 40 1 -0.000000044 0.000000321 0.000000393 41 1 -0.000000312 0.000001016 0.000000479 42 1 0.000000515 -0.000000129 0.000000648 43 1 0.000000334 -0.000000961 -0.000000409 44 1 0.000000300 0.000000426 0.000001116 45 1 0.000000114 -0.000000936 -0.000000680 46 1 -0.000000179 0.000000023 -0.000000285 47 1 0.000000082 -0.000000898 -0.000000759 48 1 -0.000000150 0.000000042 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000099 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 23 DE= 4.00D-11 DEPred=-1.82D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00179 0.00310 0.00362 0.00536 0.00604 Eigenvalues --- 0.00838 0.00994 0.01280 0.01350 0.01509 Eigenvalues --- 0.01816 0.01841 0.01885 0.02042 0.02061 Eigenvalues --- 0.02098 0.02122 0.02131 0.02165 0.02169 Eigenvalues --- 0.02180 0.02181 0.02196 0.02202 0.02208 Eigenvalues --- 0.02223 0.02244 0.02253 0.02255 0.02272 Eigenvalues --- 0.02446 0.02492 0.02511 0.02803 0.03969 Eigenvalues --- 0.04170 0.04872 0.05101 0.05353 0.05622 Eigenvalues --- 0.05669 0.05705 0.05926 0.06399 0.06627 Eigenvalues --- 0.07392 0.07923 0.08294 0.09222 0.12593 Eigenvalues --- 0.14649 0.15505 0.15723 0.15909 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16020 0.16080 0.16211 0.16708 0.17133 Eigenvalues --- 0.17247 0.19240 0.20340 0.22011 0.22258 Eigenvalues --- 0.22641 0.22766 0.23355 0.23855 0.24034 Eigenvalues --- 0.24472 0.24577 0.24815 0.24982 0.25029 Eigenvalues --- 0.25204 0.25311 0.25863 0.26253 0.27609 Eigenvalues --- 0.27904 0.28836 0.29608 0.30794 0.31732 Eigenvalues --- 0.32851 0.33028 0.34222 0.34435 0.34454 Eigenvalues --- 0.34502 0.34562 0.34768 0.34841 0.35332 Eigenvalues --- 0.35345 0.35351 0.35458 0.35477 0.35501 Eigenvalues --- 0.35600 0.35891 0.35931 0.36049 0.36207 Eigenvalues --- 0.37091 0.41091 0.41561 0.42383 0.42811 Eigenvalues --- 0.43390 0.44670 0.44807 0.45371 0.46163 Eigenvalues --- 0.46464 0.46939 0.47009 0.47408 0.47646 Eigenvalues --- 0.48116 0.49280 0.49528 0.50293 0.52184 Eigenvalues --- 0.53194 0.53685 0.55067 0.56278 0.60859 Eigenvalues --- 0.64481 0.65472 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.57745082D-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= 1.78933758D-03 Quartic linear search produced a step of -0.83895. Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 R32 2.59490 0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62294 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 0.00000 -0.00000 2.04245 R39 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04289 R40 2.65081 0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 -0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 -0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07232 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20930 -0.00000 -0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A55 2.14054 -0.00000 -0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.655441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671837 2.621707 2 9 0 -3.554162 -0.958768 1.771969 3 9 0 -6.963786 -0.889613 -1.441923 4 8 0 -0.771347 0.245906 -1.229457 5 7 0 -2.101962 1.983028 0.745692 6 7 0 1.547137 -1.083000 0.259975 7 7 0 -1.827003 2.687789 -0.372892 8 7 0 -3.686357 3.488535 0.624274 9 7 0 8.584630 0.992342 -1.721463 10 6 0 -1.491788 -0.228677 -0.118120 11 6 0 -0.879070 -1.600221 0.290948 12 6 0 -1.349056 0.787610 1.042874 13 6 0 -2.971508 -0.419826 -0.464533 14 6 0 -0.803575 -2.548632 -0.906784 15 6 0 0.480109 -1.430936 0.907699 16 6 0 -3.931948 -0.771249 0.483800 17 6 0 -3.423576 -0.236797 -1.772292 18 6 0 2.643290 -0.980273 1.083771 19 6 0 -5.275576 -0.934679 0.187759 20 6 0 -4.761713 -0.391409 -2.121644 21 6 0 -3.218913 2.462682 1.314807 22 6 0 2.395876 -1.261427 2.404873 23 6 0 -5.668771 -0.737680 -1.129730 24 6 0 3.928006 -0.574166 0.501538 25 6 0 -2.805258 3.579433 -0.398392 26 6 0 5.127243 -0.656782 1.224528 27 6 0 3.959570 -0.086083 -0.813444 28 6 0 6.326039 -0.253780 0.657968 29 6 0 5.153738 0.318147 -1.390282 30 6 0 6.345012 0.238222 -0.655514 31 6 0 7.579636 0.653829 -1.243920 32 1 0 -1.545340 -2.022943 1.050771 33 1 0 -0.293422 1.048732 1.149651 34 1 0 -1.717342 0.385039 1.985316 35 1 0 -0.124130 -2.144614 -1.658512 36 1 0 -1.791737 -2.677209 -1.356489 37 1 0 -0.434540 -3.527922 -0.590875 38 1 0 -0.965735 1.199975 -1.302749 39 1 0 -2.690570 0.027768 -2.526460 40 1 0 -5.988684 -1.203342 0.958393 41 1 0 -5.104454 -0.247465 -3.140507 42 1 0 -3.640777 2.041839 2.216524 43 1 0 3.077523 -1.238502 3.243620 44 1 0 -2.874525 4.321611 -1.181344 45 1 0 5.129667 -1.051998 2.235708 46 1 0 3.029789 -0.028329 -1.369639 47 1 0 7.251794 -0.321667 1.220376 48 1 0 5.173427 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440682 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998685 3.437483 6.055994 2.947769 0.000000 6 N 2.562567 5.322106 8.681571 3.059374 4.790864 7 N 5.881578 4.569561 6.350368 2.794800 1.350378 8 N 7.089614 4.594908 5.846272 4.737958 2.188973 9 N 9.349289 12.781282 15.664391 9.398592 11.012336 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124261 6.366441 2.394038 3.813388 12 C 3.595797 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402103 2.813290 4.995241 15 C 1.751118 4.152740 7.824661 2.990882 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317149 17 C 6.224928 3.619403 3.615024 2.749908 3.607566 18 C 2.538546 6.235583 9.933945 4.302823 5.604718 19 C 6.536339 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575353 21 C 5.875431 3.468098 5.732496 4.168688 1.342215 22 C 1.714180 5.991254 10.126172 5.050911 5.788774 23 C 7.489449 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.598997 11.068319 5.074719 6.554339 25 C 7.021852 5.085921 6.193116 3.992476 2.086160 26 C 4.709569 8.703889 12.383745 6.452150 7.710984 27 C 4.964232 7.993879 10.970886 4.760762 6.591987 28 C 6.083331 9.967767 13.469717 7.361042 8.720217 29 C 6.283833 9.351891 12.177673 5.927707 7.744636 30 C 6.763163 10.262510 13.379632 7.139469 8.738368 31 C 8.188649 11.647211 14.626433 8.360952 9.972896 32 H 2.800027 2.384944 6.071039 3.308501 4.055946 33 H 3.263173 3.879402 7.413986 2.555992 2.075309 34 H 3.271467 2.285879 6.394988 3.353958 2.058681 35 H 4.393230 4.993952 6.957214 2.513476 5.170052 36 H 4.824478 3.980758 5.472923 3.098699 5.121837 37 H 3.893429 4.681413 7.093378 3.842265 5.910776 38 H 5.155366 4.562238 6.353138 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326633 3.857004 40 H 6.952592 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598972 4.761444 5.393756 42 H 5.761690 3.034596 5.746306 4.830506 2.129497 43 H 2.451893 6.798769 11.086204 6.084873 6.591279 44 H 7.968118 6.088216 6.629240 4.586616 3.127186 45 H 4.444326 8.696702 12.641318 6.965190 7.982980 46 H 4.883529 7.354171 10.030881 3.813592 5.903816 47 H 6.790837 10.838765 14.473877 8.408008 9.645190 48 H 7.106841 9.817246 12.278597 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599963 10.634626 12.740117 0.000000 10 C 3.179291 2.946702 4.380062 10.275981 0.000000 11 C 2.480919 4.441429 5.821288 10.016626 1.556886 12 C 3.535541 2.417334 3.596275 10.313175 1.549554 13 C 4.624162 3.312939 4.119683 11.709758 1.531703 14 C 3.005869 5.362141 6.863087 10.066806 2.545157 15 C 1.295822 4.891480 6.452981 8.858218 2.527075 16 C 5.492510 4.138800 4.269169 12.831141 2.571201 17 C 5.436373 3.613941 4.437418 12.071055 2.543257 18 C 1.375043 5.963227 7.761818 6.860034 4.371306 19 C 6.824708 5.032819 4.720274 14.123167 3.861224 20 C 6.778791 4.599144 4.873441 13.423852 3.838360 21 C 6.033222 2.199186 1.322011 12.276175 3.504233 22 C 2.313607 6.414436 7.919989 7.772180 4.748263 23 C 7.356621 5.202483 4.986721 14.370197 4.327774 24 C 2.446590 6.672713 8.631287 5.392571 5.466032 25 C 6.412104 1.323881 1.352939 11.754705 4.038002 26 C 3.732182 7.880320 9.758252 4.832390 6.767388 27 C 2.822393 6.432175 8.561841 4.835151 5.497373 28 C 4.866611 8.728550 10.688971 3.509380 7.856294 29 C 4.206439 7.441843 9.605054 3.512156 6.788256 30 C 5.059975 8.535928 10.622181 2.592457 7.869067 31 C 6.455177 9.663361 11.766405 1.163035 9.183516 32 H 3.327502 4.929214 5.928089 10.926734 2.142094 33 H 2.953552 2.712290 4.211967 9.330932 2.162197 34 H 3.973509 3.297852 3.919329 10.965385 2.202718 35 H 2.756946 5.282491 7.045065 9.256725 2.813203 36 H 4.037640 5.454532 6.747548 11.012166 2.760224 37 H 3.260158 6.373503 7.828254 10.151672 3.496611 38 H 3.737460 1.954484 4.043848 9.561794 1.929021 39 H 5.191935 3.529776 4.784937 11.344979 2.702396 40 H 7.569073 5.850882 5.236989 14.979457 4.725561 41 H 7.516985 5.197798 5.490198 13.818171 4.710259 42 H 6.364524 3.226779 2.151805 12.886806 3.901789 43 H 3.356844 7.249089 8.657708 7.743186 5.761913 44 H 7.130100 2.102444 2.147869 11.945208 4.873143 45 H 4.091332 8.317815 10.046662 5.636958 7.075452 46 H 2.442587 5.653249 7.839045 5.658782 4.695859 47 H 5.834818 9.696385 11.598108 3.486759 8.845928 48 H 4.840886 7.556549 9.770844 3.491782 7.107894 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481197 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366454 5.851266 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878695 5.821726 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798993 2.525110 3.396485 5.990208 5.385978 22 C 3.912637 4.480861 6.144152 4.781260 2.437299 23 C 5.069866 5.070173 2.796202 5.196094 6.514633 24 C 4.919869 5.476757 6.968530 5.316930 3.575894 25 C 5.569040 3.462953 4.003259 6.466714 6.132154 26 C 6.151215 6.637900 8.276403 6.579984 4.721817 27 C 5.188904 5.691288 6.947875 5.362873 4.108237 28 C 7.339019 7.754981 9.366534 7.651548 5.968497 29 C 6.549919 6.958949 8.211044 6.628858 5.493889 30 C 7.514188 7.898419 9.341683 7.676717 6.294983 31 C 8.887422 9.217856 10.634229 8.980403 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741322 1.088989 2.867491 4.219673 3.047592 35 H 2.160253 4.170835 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698745 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724200 3.888080 2.128570 3.580774 4.896373 40 H 5.168283 5.049473 3.426655 5.672217 6.472994 41 H 5.608806 5.716211 3.426369 5.364928 6.998280 42 H 4.959785 2.864006 3.700781 6.235158 5.545709 43 H 4.950126 5.342567 7.142228 5.831399 3.498588 44 H 6.420091 4.445600 4.796295 7.180840 6.979217 45 H 6.339365 6.839653 8.562709 6.878846 4.850319 46 H 4.528528 5.065595 6.081781 4.610948 3.695192 47 H 8.283084 8.673905 10.361683 8.623987 6.869059 48 H 7.013779 7.379094 8.447618 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605863 6.746608 0.000000 19 C 1.385527 2.785452 7.969527 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414279 4.106002 6.802408 4.128215 4.726020 22 C 6.631151 7.236338 1.373161 7.992092 8.513364 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862445 7.702589 1.467792 9.215984 9.078860 25 C 4.579971 4.102869 7.257714 5.179117 4.750254 26 C 9.090144 9.070491 2.508880 10.458048 10.443120 27 C 8.026727 7.446673 2.476205 9.327939 8.824137 28 C 10.272507 10.047957 3.777795 11.631087 11.431686 29 C 9.340699 8.603732 3.756219 10.622164 9.967674 30 C 10.389080 9.843685 4.267621 11.710033 11.220754 31 C 11.727422 11.051835 5.697012 13.031866 12.416595 32 H 2.753923 3.832462 4.316582 3.980423 4.803246 33 H 4.122446 4.470816 3.570082 5.448029 5.721976 34 H 2.914796 4.173432 4.657465 4.199274 5.170899 35 H 4.579859 3.813011 4.066254 5.604468 4.979497 36 H 3.405855 2.965029 5.338907 4.190256 3.825062 37 H 4.581052 4.600172 4.332204 5.546784 5.559262 38 H 3.984458 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635766 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316712 4.598914 7.064404 3.955770 5.098715 43 H 7.547690 8.272066 2.218150 8.899712 9.537151 44 H 5.461508 4.629229 7.980414 5.938693 5.163159 45 H 9.233681 9.480852 2.741198 10.605514 10.828771 46 H 7.242441 6.469274 2.659850 8.498591 7.836124 47 H 11.216985 11.087235 4.657331 12.584796 12.469897 48 H 9.665535 8.670939 4.626316 10.889424 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713797 8.820786 0.000000 24 C 7.807836 2.538195 9.735805 0.000000 25 C 2.086456 7.638325 5.231829 7.962355 0.000000 26 C 8.910529 3.036309 11.050023 1.402751 9.138050 27 C 7.909253 3.766182 9.655546 1.402996 7.705269 28 C 9.945688 4.417375 12.136948 2.424392 9.959417 29 C 9.056369 4.950157 10.877011 2.424381 8.658259 30 C 10.014941 5.216377 12.062680 2.800118 9.744600 31 C 11.244007 6.622179 13.321773 4.229538 10.822204 32 H 4.794934 4.236353 4.838302 5.688421 5.922338 33 H 3.253464 3.760949 6.105836 4.568841 3.887185 34 H 2.649697 4.450331 5.155366 5.915373 4.131559 35 H 6.296466 4.862258 5.744747 4.853033 6.445236 36 H 5.965830 5.804170 4.341035 6.371069 6.410206 37 H 6.875441 4.703484 5.955921 5.380506 7.494788 38 H 3.677341 5.577220 5.089498 5.509240 3.140625 39 H 4.578568 7.200834 3.377344 7.303194 4.141999 40 H 4.608513 8.508615 2.163202 9.947126 5.903390 41 H 5.545267 9.382660 2.145225 9.744566 5.239337 42 H 1.080819 6.883911 4.799573 8.189697 3.146438 43 H 7.554084 1.081048 9.791562 2.946808 8.431125 44 H 3.131292 8.473983 5.779871 8.548400 1.081036 45 H 9.104934 2.747014 11.315089 2.163251 9.557806 46 H 7.242766 4.021109 8.730732 2.146168 6.928711 47 H 10.835000 5.085874 13.139143 3.409993 10.907946 48 H 9.348544 5.891260 11.011167 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386427 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683132 4.819698 6.764285 6.054466 6.927074 34 H 6.965094 6.346838 8.177159 7.655774 8.485110 35 H 6.172721 4.650623 7.109572 5.830354 6.966614 36 H 7.656113 6.331379 8.708004 7.563922 8.671666 37 H 6.517098 5.586053 7.614791 6.830823 7.755665 38 H 6.852668 5.113902 7.689459 6.183302 7.402087 39 H 8.698087 6.868169 9.566561 7.931481 9.229652 40 H 11.132537 10.166387 12.354931 11.488462 12.522095 41 H 11.131428 9.359370 12.045108 10.421790 11.726097 42 H 9.227393 8.454232 10.345839 9.660417 10.545976 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726299 8.140514 10.438756 8.973538 10.097050 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238336 3.318473 0.000000 34 H 9.845508 2.588694 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733743 4.533273 1.776454 37 H 9.063141 2.488743 4.898480 4.857326 1.774752 38 H 8.563008 4.032642 2.547380 3.469929 3.467152 39 H 10.368895 4.279434 4.505828 4.629357 3.472635 40 H 13.870781 4.519246 6.127351 4.671390 6.490545 41 H 12.856730 5.778099 6.575075 6.176298 5.531646 42 H 11.823659 4.719352 3.650926 2.549126 6.701425 43 H 6.632341 5.176370 4.580329 5.216316 5.924738 44 H 11.079080 6.855832 4.775706 5.182992 7.043041 45 H 4.584758 6.848542 5.916289 7.000665 6.630320 46 H 4.602418 5.546952 4.307042 5.827680 3.809109 47 H 2.670548 8.961734 7.668982 9.029395 8.124985 48 H 2.672844 8.031252 6.531285 8.177495 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081174 4.634554 2.417973 0.000000 40 H 5.014511 6.217107 6.009884 4.953523 0.000000 41 H 4.478892 6.250609 4.754097 2.505922 4.300761 42 H 6.201192 7.013108 4.499985 5.239778 4.198424 43 H 6.851319 5.681495 6.554661 8.256402 9.349846 44 H 7.084249 8.241198 3.660987 4.503362 6.693397 45 H 7.965615 6.714176 7.399052 9.219557 11.192505 46 H 5.501259 4.985499 4.180600 5.836428 9.387931 47 H 9.694032 8.522935 8.729796 10.630686 13.272386 48 H 7.810874 7.253041 6.257800 7.893427 11.812406 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425161 7.546597 0.000000 44 H 5.448611 4.162932 9.269414 0.000000 45 H 11.588278 9.300155 2.293897 10.228342 0.000000 46 H 8.327659 7.851281 4.769587 7.336099 4.296034 47 H 13.103422 11.190468 4.728492 11.396079 2.463271 48 H 10.347336 10.043445 6.330142 8.910707 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840842068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297233084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000043 -0.000000445 -0.000000298 2 9 0.000000079 -0.000000031 0.000000219 3 9 -0.000000242 0.000000861 0.000000488 4 8 -0.000000124 0.000000210 0.000000163 5 7 0.000000262 -0.000000044 0.000000886 6 7 -0.000000361 -0.000000188 -0.000000223 7 7 0.000000200 0.000000168 0.000000675 8 7 0.000000504 0.000000060 0.000000996 9 7 -0.000000189 -0.000000481 -0.000000554 10 6 -0.000000056 0.000000175 0.000000095 11 6 0.000000022 -0.000000159 -0.000000139 12 6 0.000000181 -0.000000119 0.000000245 13 6 -0.000000056 0.000000334 0.000000173 14 6 -0.000000320 0.000000300 -0.000000378 15 6 0.000000148 -0.000000192 -0.000000548 16 6 0.000000114 0.000000263 0.000000176 17 6 -0.000000193 0.000000623 0.000000324 18 6 -0.000000008 -0.000000328 -0.000000522 19 6 -0.000000140 0.000000405 0.000000329 20 6 -0.000000160 0.000000808 0.000000383 21 6 0.000000305 0.000000114 0.000000594 22 6 0.000000166 -0.000000867 -0.000000415 23 6 -0.000000124 0.000000717 0.000000397 24 6 0.000000068 -0.000000488 -0.000000404 25 6 0.000000112 0.000000541 0.000000985 26 6 0.000000077 -0.000000628 -0.000000595 27 6 -0.000000139 -0.000000275 -0.000000403 28 6 -0.000000006 -0.000000753 -0.000000549 29 6 -0.000000169 -0.000000175 -0.000000495 30 6 -0.000000083 -0.000000487 -0.000000432 31 6 0.000000316 -0.000000311 -0.000000761 32 1 -0.000000059 -0.000000083 -0.000000243 33 1 0.000000240 -0.000000186 0.000000249 34 1 0.000000244 -0.000000204 0.000000229 35 1 -0.000000347 0.000000297 -0.000000379 36 1 -0.000000345 0.000000393 -0.000000339 37 1 -0.000000352 0.000000143 -0.000000642 38 1 -0.000000008 0.000000334 0.000000324 39 1 -0.000000242 0.000000698 0.000000278 40 1 -0.000000011 0.000000326 0.000000372 41 1 -0.000000307 0.000001025 0.000000461 42 1 0.000000446 -0.000000117 0.000000705 43 1 0.000000265 -0.000000940 -0.000000463 44 1 0.000000286 0.000000448 0.000001117 45 1 0.000000133 -0.000000879 -0.000000662 46 1 -0.000000141 0.000000000 -0.000000290 47 1 0.000000119 -0.000000876 -0.000000731 48 1 -0.000000146 0.000000016 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000046 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 24 DE= -8.19D-12 DEPred=-3.66D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00157 0.00322 0.00365 0.00538 0.00604 Eigenvalues --- 0.00842 0.01001 0.01304 0.01349 0.01509 Eigenvalues --- 0.01815 0.01837 0.01874 0.02036 0.02060 Eigenvalues --- 0.02068 0.02123 0.02130 0.02165 0.02169 Eigenvalues --- 0.02174 0.02180 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02252 0.02255 0.02271 Eigenvalues --- 0.02442 0.02498 0.02511 0.02801 0.03975 Eigenvalues --- 0.04171 0.04874 0.05090 0.05364 0.05621 Eigenvalues --- 0.05668 0.05705 0.05927 0.06406 0.06641 Eigenvalues --- 0.07382 0.07934 0.08296 0.09229 0.12580 Eigenvalues --- 0.14638 0.15452 0.15775 0.15913 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16020 0.16081 0.16205 0.16741 0.17149 Eigenvalues --- 0.17267 0.19229 0.20330 0.22024 0.22288 Eigenvalues --- 0.22660 0.22848 0.23365 0.23896 0.24044 Eigenvalues --- 0.24456 0.24564 0.24814 0.24975 0.25026 Eigenvalues --- 0.25184 0.25298 0.25863 0.26269 0.27616 Eigenvalues --- 0.27887 0.28883 0.29609 0.30826 0.31722 Eigenvalues --- 0.32817 0.33004 0.34225 0.34438 0.34452 Eigenvalues --- 0.34507 0.34557 0.34768 0.34836 0.35328 Eigenvalues --- 0.35341 0.35352 0.35459 0.35480 0.35508 Eigenvalues --- 0.35611 0.35891 0.35936 0.36028 0.36196 Eigenvalues --- 0.37074 0.41080 0.41569 0.42365 0.42788 Eigenvalues --- 0.43398 0.44694 0.44868 0.45368 0.46103 Eigenvalues --- 0.46465 0.47002 0.47067 0.47425 0.47637 Eigenvalues --- 0.48102 0.49241 0.49515 0.50429 0.52117 Eigenvalues --- 0.53165 0.53698 0.54943 0.56277 0.60792 Eigenvalues --- 0.64587 0.65600 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.30655506D-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= 1.57270327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 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0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.957012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671848 2.621704 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963785 -0.889609 -1.441926 4 8 0 -0.771347 0.245909 -1.229455 5 7 0 -2.101962 1.983028 0.745698 6 7 0 1.547136 -1.082996 0.259976 7 7 0 -1.827002 2.687793 -0.372883 8 7 0 -3.686360 3.488532 0.624280 9 7 0 8.584630 0.992340 -1.721467 10 6 0 -1.491788 -0.228675 -0.118118 11 6 0 -0.879070 -1.600220 0.290946 12 6 0 -1.349056 0.787610 1.042877 13 6 0 -2.971509 -0.419824 -0.464533 14 6 0 -0.803574 -2.548629 -0.906787 15 6 0 0.480109 -1.430937 0.907698 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423575 -0.236794 -1.772291 18 6 0 2.643291 -0.980276 1.083770 19 6 0 -5.275577 -0.934676 0.187757 20 6 0 -4.761712 -0.391406 -2.121646 21 6 0 -3.218917 2.462677 1.314811 22 6 0 2.395879 -1.261442 2.404870 23 6 0 -5.668771 -0.737676 -1.129732 24 6 0 3.928006 -0.574166 0.501537 25 6 0 -2.805258 3.579437 -0.398383 26 6 0 5.127240 -0.656755 1.224537 27 6 0 3.959574 -0.086109 -0.813453 28 6 0 6.326035 -0.253754 0.657976 29 6 0 5.153741 0.318121 -1.390292 30 6 0 6.345012 0.238222 -0.655516 31 6 0 7.579636 0.653827 -1.243924 32 1 0 -1.545340 -2.022944 1.050769 33 1 0 -0.293422 1.048732 1.149655 34 1 0 -1.717343 0.385037 1.985319 35 1 0 -0.124129 -2.144608 -1.658515 36 1 0 -1.791737 -2.677204 -1.356493 37 1 0 -0.434540 -3.527919 -0.590882 38 1 0 -0.965735 1.199979 -1.302745 39 1 0 -2.690568 0.027771 -2.526459 40 1 0 -5.988686 -1.203339 0.958390 41 1 0 -5.104452 -0.247462 -3.140509 42 1 0 -3.640783 2.041831 2.216524 43 1 0 3.077527 -1.238529 3.243616 44 1 0 -2.874523 4.321617 -1.181332 45 1 0 5.129661 -1.051948 2.235725 46 1 0 3.029795 -0.028373 -1.369655 47 1 0 7.251788 -0.321621 1.220391 48 1 0 5.173433 0.698110 -2.406818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561882 4.266599 6.299273 0.000000 5 N 4.998691 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059372 4.790861 7 N 5.881583 4.569560 6.350371 2.794802 1.350379 8 N 7.089621 4.594903 5.846268 4.737957 2.188973 9 N 9.349291 12.781285 15.664389 9.398593 11.012339 10 C 3.820458 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366442 2.394038 3.813388 12 C 3.595802 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952134 4.155616 6.402103 2.813289 4.995241 15 C 1.751118 4.152743 7.824662 2.990882 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224930 3.619404 3.615024 2.749906 3.607567 18 C 2.538546 6.235586 9.933946 4.302824 5.604720 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575354 21 C 5.875438 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991260 10.126175 5.050915 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862262 24 C 3.978296 7.599000 11.068319 5.074720 6.554340 25 C 7.021858 5.085919 6.193118 3.992478 2.086161 26 C 4.709569 8.703888 12.383745 6.452147 7.710973 27 C 4.964233 7.993885 10.970887 4.760767 6.592002 28 C 6.083332 9.967767 13.469715 7.361039 8.720208 29 C 6.283835 9.351896 12.177673 5.927711 7.744650 30 C 6.763165 10.262513 13.379631 7.139470 8.738371 31 C 8.188651 11.647214 14.626432 8.360953 9.972899 32 H 2.800027 2.384949 6.071040 3.308501 4.055947 33 H 3.263179 3.879403 7.413987 2.555993 2.075309 34 H 3.271472 2.285878 6.394990 3.353958 2.058681 35 H 4.393228 4.993955 6.957214 2.513475 5.170052 36 H 4.824477 3.980761 5.472923 3.098697 5.121836 37 H 3.893426 4.681417 7.093377 3.842264 5.910776 38 H 5.155369 4.562238 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326631 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334069 5.200172 2.598972 4.761442 5.393758 42 H 5.761697 3.034587 5.746298 4.830504 2.129497 43 H 2.451893 6.798776 11.086208 6.084880 6.591292 44 H 7.968124 6.088214 6.629242 4.586618 3.127187 45 H 4.444326 8.696700 12.641318 6.965186 7.982959 46 H 4.883531 7.354180 10.030882 3.813603 5.903845 47 H 6.790837 10.838764 14.473875 8.408004 9.645174 48 H 7.106842 9.817253 12.278596 6.077095 8.032480 6 7 8 9 10 6 N 0.000000 7 N 5.099428 0.000000 8 N 6.958525 2.256707 0.000000 9 N 7.599964 10.634628 12.740121 0.000000 10 C 3.179289 2.946704 4.380061 10.275982 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535538 2.417335 3.596275 10.313178 1.549554 13 C 4.624161 3.312941 4.119681 11.709758 1.531703 14 C 3.005870 5.362143 6.863085 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492510 4.138800 4.269165 12.831142 2.571201 17 C 5.436371 3.613945 4.437417 12.071053 2.543256 18 C 1.375043 5.963228 7.761820 6.860035 4.371306 19 C 6.824708 5.032820 4.720269 14.123168 3.861225 20 C 6.778789 4.599148 4.873439 13.423849 3.838359 21 C 6.033220 2.199185 1.322011 12.276180 3.504232 22 C 2.313607 6.414444 7.919999 7.772183 4.748266 23 C 7.356620 5.202485 4.986717 14.370196 4.327774 24 C 2.446590 6.672714 8.631289 5.392572 5.466032 25 C 6.412101 1.323881 1.352939 11.754708 4.038003 26 C 3.732184 7.880307 9.758240 4.832391 6.767385 27 C 2.822390 6.432192 8.561859 4.835151 5.497378 28 C 4.866613 8.728539 10.688961 3.509380 7.856291 29 C 4.206437 7.441857 9.605071 3.512157 6.788260 30 C 5.059975 8.535929 10.622185 2.592457 7.869068 31 C 6.455178 9.663362 11.766410 1.163035 9.183517 32 H 3.327502 4.929215 5.928088 10.926734 2.142094 33 H 2.953548 2.712289 4.211967 9.330934 2.162198 34 H 3.973506 3.297852 3.919329 10.965387 2.202718 35 H 2.756947 5.282492 7.045063 9.256722 2.813203 36 H 4.037641 5.454533 6.747545 11.012163 2.760224 37 H 3.260161 6.373504 7.828253 10.151669 3.496611 38 H 3.737457 1.954486 4.043847 9.561794 1.929021 39 H 5.191932 3.529781 4.784937 11.344977 2.702396 40 H 7.569074 5.850882 5.236983 14.979458 4.725561 41 H 7.516983 5.197802 5.490197 13.818167 4.710258 42 H 6.364521 3.226778 2.151805 12.886812 3.901786 43 H 3.356844 7.249102 8.657725 7.743191 5.761919 44 H 7.130097 2.102444 2.147869 11.945209 4.873145 45 H 4.091337 8.317792 10.046639 5.636958 7.075447 46 H 2.442581 5.653281 7.839077 5.658782 4.695868 47 H 5.834821 9.696366 11.598090 3.486759 8.845924 48 H 4.840883 7.556574 9.770872 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857402 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878697 5.821728 20 C 4.728291 4.801093 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069867 5.070174 2.796202 5.196094 6.514634 24 C 4.919869 5.476757 6.968531 5.316929 3.575894 25 C 5.569041 3.462954 4.003261 6.466714 6.132155 26 C 6.151217 6.637891 8.276401 6.579991 4.721818 27 C 5.188902 5.691300 6.947878 5.362862 4.108235 28 C 7.339020 7.754974 9.366532 7.651553 5.968499 29 C 6.549916 6.958959 8.211046 6.628849 5.493888 30 C 7.514188 7.898421 9.341684 7.676715 6.294983 31 C 8.887421 9.217858 10.634229 8.980401 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608764 34 H 2.741322 1.088989 2.867491 4.219673 3.047593 35 H 2.160253 4.170835 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772948 3.728033 39 H 3.724198 3.888080 2.128570 3.580770 4.896371 40 H 5.168285 5.049473 3.426655 5.672219 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700775 6.235154 5.545709 43 H 4.950125 5.342578 7.142233 5.831395 3.498588 44 H 6.420093 4.445600 4.796297 7.180841 6.979218 45 H 6.339370 6.839638 8.562706 6.878861 4.850322 46 H 4.528523 5.065617 6.081786 4.610928 3.695189 47 H 8.283087 8.673893 10.361679 8.623996 6.869060 48 H 7.013775 7.379110 8.447622 6.965344 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802410 4.128209 4.726017 22 C 6.631155 7.236340 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862446 7.702588 1.467792 9.215985 9.078859 25 C 4.579970 4.102872 7.257716 5.179117 4.750257 26 C 9.090143 9.070489 2.508881 10.458047 10.443118 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340702 8.603732 3.756219 10.622167 9.967673 30 C 10.389081 9.843684 4.267621 11.710034 11.220752 31 C 11.727424 11.051833 5.697013 13.031867 12.416593 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470817 3.570084 5.448029 5.721976 34 H 2.914796 4.173432 4.657466 4.199274 5.170900 35 H 4.579861 3.813009 4.066253 5.604469 4.979496 36 H 3.405857 2.965027 5.338907 4.190257 3.825060 37 H 4.581054 4.600170 4.332204 5.546786 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064407 3.955761 5.098710 43 H 7.547696 8.272069 2.218150 8.899717 9.537155 44 H 5.461509 4.629234 7.980415 5.938694 5.163163 45 H 9.233679 9.480850 2.741200 10.605514 10.828770 46 H 7.242447 6.469276 2.659850 8.498596 7.836125 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665540 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713792 8.820789 0.000000 24 C 7.807839 2.538196 9.735806 0.000000 25 C 2.086456 7.638334 5.231830 7.962356 0.000000 26 C 8.910519 3.036308 11.050022 1.402751 9.138036 27 C 7.909270 3.766186 9.655547 1.402996 7.705287 28 C 9.945680 4.417375 12.136946 2.424393 9.959405 29 C 9.056385 4.950160 10.877011 2.424381 8.658275 30 C 10.014945 5.216379 12.062679 2.800119 9.744602 31 C 11.244012 6.622182 13.321772 4.229539 10.822206 32 H 4.794933 4.236353 4.838303 5.688421 5.922339 33 H 3.253465 3.760958 6.105836 4.568842 3.887185 34 H 2.649698 4.450338 5.155367 5.915373 4.131559 35 H 6.296464 4.862255 5.744747 4.853032 6.445236 36 H 5.965827 5.804167 4.341035 6.371068 6.410207 37 H 6.875439 4.703479 5.955921 5.380506 7.494789 38 H 3.677341 5.577225 5.089498 5.509240 3.140627 39 H 4.578567 7.200834 3.377344 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947128 5.903388 41 H 5.545265 9.382662 2.145224 9.744564 5.239341 42 H 1.080819 6.883921 4.799565 8.189700 3.146438 43 H 7.554100 1.081048 9.791566 2.946810 8.431139 44 H 3.131292 8.473991 5.779873 8.548400 1.081036 45 H 9.104913 2.747010 11.315088 2.163252 9.557782 46 H 7.242796 4.021113 8.730735 2.146168 6.928744 47 H 10.834985 5.085873 13.139141 3.409993 10.907926 48 H 9.348569 5.891264 11.011168 3.410030 8.717531 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683122 4.819713 6.764277 6.054479 6.927076 34 H 6.965086 6.346848 8.177152 7.655783 8.485112 35 H 6.172728 4.650611 7.109577 5.830343 6.966611 36 H 7.656119 6.331369 8.708009 7.563913 8.671664 37 H 6.517109 5.586038 7.614800 6.830810 7.755663 38 H 6.852660 5.113911 7.689452 6.183310 7.402087 39 H 8.698084 6.868169 9.566557 7.931479 9.229649 40 H 11.132537 10.166391 12.354931 11.488465 12.522096 41 H 11.131426 9.359368 12.045105 10.421788 11.726094 42 H 9.227385 8.454248 10.345832 9.660432 10.545981 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726284 8.140532 10.438743 8.973554 10.097051 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238338 3.318474 0.000000 34 H 9.845510 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255808 4.713274 0.000000 36 H 9.946410 2.506726 4.733743 4.533273 1.776454 37 H 9.063138 2.488743 4.898481 4.857326 1.774752 38 H 8.563008 4.032642 2.547380 3.469929 3.467150 39 H 10.368893 4.279432 4.505828 4.629357 3.472631 40 H 13.870783 4.519249 6.127351 4.671391 6.490547 41 H 12.856727 5.778098 6.575076 6.176299 5.531643 42 H 11.823665 4.719350 3.650928 2.549127 6.701422 43 H 6.632346 5.176369 4.580343 5.216326 5.924735 44 H 11.079082 6.855834 4.775705 5.182992 7.043042 45 H 4.584758 6.848547 5.916269 7.000650 6.630334 46 H 4.602419 5.546947 4.307070 5.827699 3.809085 47 H 2.670549 8.961737 7.668968 9.029384 8.124994 48 H 2.672845 8.031248 6.531305 8.177510 6.058479 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964557 4.810606 0.000000 39 H 3.081170 4.634550 2.417974 0.000000 40 H 5.014514 6.217110 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239775 4.198414 43 H 6.851316 5.681487 6.554669 8.256404 9.349851 44 H 7.084251 8.241199 3.660989 4.503368 6.693397 45 H 7.965629 6.714199 7.399040 9.219554 11.192504 46 H 5.501240 4.985471 4.180620 5.836429 9.387936 47 H 9.694041 8.522950 8.729785 10.630682 13.272385 48 H 7.810859 7.253020 6.257813 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425164 7.546613 0.000000 44 H 5.448617 4.162932 9.269428 0.000000 45 H 11.588277 9.300136 2.293886 10.228317 0.000000 46 H 8.327658 7.851308 4.769594 7.336134 4.296035 47 H 13.103419 11.190455 4.728489 11.396057 2.463270 48 H 10.347334 10.043469 6.330150 8.910736 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838302026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294693206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1434 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000000783 -0.000000362 2 9 0.000000143 -0.000000039 0.000000183 3 9 -0.000000202 0.000000873 0.000000493 4 8 -0.000000006 0.000000404 0.000000168 5 7 0.000000202 0.000000121 0.000000328 6 7 0.000000025 -0.000000278 -0.000000381 7 7 0.000000336 0.000000330 0.000000824 8 7 0.000000319 0.000000331 0.000001191 9 7 -0.000000057 -0.000000434 -0.000000620 10 6 -0.000000140 0.000000253 0.000000062 11 6 -0.000000106 0.000000003 -0.000000218 12 6 0.000000139 -0.000000124 0.000000248 13 6 -0.000000093 0.000000309 0.000000366 14 6 -0.000000309 0.000000257 -0.000000369 15 6 -0.000000139 -0.000000097 -0.000000297 16 6 0.000000034 0.000000254 0.000000148 17 6 -0.000000204 0.000000609 0.000000247 18 6 0.000000173 -0.000000583 -0.000000302 19 6 -0.000000111 0.000000407 0.000000286 20 6 -0.000000191 0.000000816 0.000000362 21 6 0.000000327 -0.000000015 0.000000868 22 6 0.000000045 -0.000000454 -0.000000512 23 6 -0.000000172 0.000000678 0.000000490 24 6 0.000000000 -0.000000479 -0.000000473 25 6 0.000000391 -0.000000054 0.000000786 26 6 -0.000000015 -0.000000704 -0.000000619 27 6 -0.000000031 -0.000000213 -0.000000289 28 6 0.000000069 -0.000000700 -0.000000645 29 6 -0.000000145 -0.000000183 -0.000000459 30 6 -0.000000106 -0.000000465 -0.000000509 31 6 0.000000003 -0.000000421 -0.000000601 32 1 -0.000000097 -0.000000081 -0.000000209 33 1 0.000000204 -0.000000211 0.000000224 34 1 0.000000247 -0.000000234 0.000000277 35 1 -0.000000329 0.000000310 -0.000000388 36 1 -0.000000353 0.000000392 -0.000000328 37 1 -0.000000338 0.000000120 -0.000000625 38 1 0.000000003 0.000000295 0.000000327 39 1 -0.000000253 0.000000711 0.000000261 40 1 0.000000009 0.000000335 0.000000352 41 1 -0.000000306 0.000001032 0.000000446 42 1 0.000000380 -0.000000142 0.000000779 43 1 0.000000153 -0.000000857 -0.000000563 44 1 0.000000260 0.000000480 0.000001109 45 1 0.000000152 -0.000000887 -0.000000687 46 1 -0.000000117 0.000000004 -0.000000297 47 1 0.000000114 -0.000000893 -0.000000737 48 1 -0.000000143 0.000000009 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000045 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 25 DE= -1.46D-11 DEPred=-5.96D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00316 0.00363 0.00535 0.00592 Eigenvalues --- 0.00836 0.00999 0.01294 0.01349 0.01510 Eigenvalues --- 0.01811 0.01840 0.01874 0.02041 0.02060 Eigenvalues --- 0.02077 0.02123 0.02130 0.02165 0.02169 Eigenvalues --- 0.02172 0.02180 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02243 0.02253 0.02257 0.02272 Eigenvalues --- 0.02444 0.02495 0.02511 0.02800 0.03963 Eigenvalues --- 0.04177 0.04873 0.05096 0.05365 0.05620 Eigenvalues --- 0.05668 0.05706 0.05926 0.06406 0.06630 Eigenvalues --- 0.07380 0.07924 0.08292 0.09227 0.12562 Eigenvalues --- 0.14627 0.15407 0.15746 0.15907 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16081 0.16200 0.16729 0.17151 Eigenvalues --- 0.17273 0.19238 0.20329 0.22020 0.22253 Eigenvalues --- 0.22658 0.22775 0.23354 0.23859 0.24046 Eigenvalues --- 0.24461 0.24563 0.24810 0.24975 0.25028 Eigenvalues --- 0.25176 0.25300 0.25860 0.26266 0.27612 Eigenvalues --- 0.27835 0.28887 0.29612 0.30776 0.31752 Eigenvalues --- 0.32904 0.32984 0.34223 0.34441 0.34450 Eigenvalues --- 0.34529 0.34555 0.34770 0.34832 0.35328 Eigenvalues --- 0.35341 0.35351 0.35459 0.35483 0.35513 Eigenvalues --- 0.35622 0.35894 0.35940 0.36039 0.36191 Eigenvalues --- 0.37023 0.41122 0.41570 0.42398 0.42775 Eigenvalues --- 0.43373 0.44696 0.44785 0.45366 0.46103 Eigenvalues --- 0.46463 0.46991 0.47049 0.47418 0.47642 Eigenvalues --- 0.48147 0.49211 0.49510 0.50436 0.52233 Eigenvalues --- 0.53166 0.53701 0.54916 0.56264 0.60687 Eigenvalues --- 0.64615 0.65903 1.26183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.10234882D-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= 1.80650019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00339 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22160 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19236 0.00000 0.00000 -0.00000 -0.00000 1.19236 D37 -2.93744 0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83596 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 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3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00001 0.00001 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95723 0.00000 0.00000 0.00004 0.00004 -2.95720 D90 0.18735 0.00000 0.00000 0.00004 0.00004 0.18739 D91 0.20195 0.00000 0.00000 0.00004 0.00004 0.20199 D92 -2.93666 0.00000 0.00000 0.00004 0.00004 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.233294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671839 2.621708 2 9 0 -3.554163 -0.958762 1.771971 3 9 0 -6.963785 -0.889621 -1.441923 4 8 0 -0.771347 0.245909 -1.229455 5 7 0 -2.101965 1.983031 0.745692 6 7 0 1.547138 -1.082996 0.259977 7 7 0 -1.827004 2.687793 -0.372892 8 7 0 -3.686365 3.488532 0.624267 9 7 0 8.584633 0.992338 -1.721464 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600217 0.290950 12 6 0 -1.349058 0.787615 1.042875 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548629 -0.906781 15 6 0 0.480109 -1.430932 0.907701 16 6 0 -3.931948 -0.771247 0.483801 17 6 0 -3.423575 -0.236799 -1.772291 18 6 0 2.643292 -0.980273 1.083772 19 6 0 -5.275576 -0.934680 0.187759 20 6 0 -4.761712 -0.391415 -2.121645 21 6 0 -3.218921 2.462681 1.314802 22 6 0 2.395879 -1.261429 2.404873 23 6 0 -5.668770 -0.737684 -1.129730 24 6 0 3.928008 -0.574167 0.501538 25 6 0 -2.805264 3.579432 -0.398397 26 6 0 5.127246 -0.656794 1.224524 27 6 0 3.959570 -0.086073 -0.813439 28 6 0 6.326042 -0.253794 0.657964 29 6 0 5.153738 0.318157 -1.390278 30 6 0 6.345014 0.238220 -0.655514 31 6 0 7.579638 0.653826 -1.243921 32 1 0 -1.545340 -2.022939 1.050774 33 1 0 -0.293424 1.048739 1.149651 34 1 0 -1.717343 0.385045 1.985318 35 1 0 -0.124130 -2.144609 -1.658510 36 1 0 -1.791737 -2.677207 -1.356485 37 1 0 -0.434538 -3.527918 -0.590873 38 1 0 -0.965735 1.199978 -1.302747 39 1 0 -2.690569 0.027765 -2.526460 40 1 0 -5.988684 -1.203342 0.958394 41 1 0 -5.104453 -0.247474 -3.140508 42 1 0 -3.640786 2.041837 2.216517 43 1 0 3.077527 -1.238507 3.243620 44 1 0 -2.874531 4.321609 -1.181349 45 1 0 5.129671 -1.052020 2.235700 46 1 0 3.029787 -0.028309 -1.369631 47 1 0 7.251799 -0.321691 1.220368 48 1 0 5.173425 0.698175 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561882 4.266598 6.299274 0.000000 5 N 4.998693 3.437481 6.055996 2.947769 0.000000 6 N 2.562567 5.322107 8.681570 3.059374 4.790865 7 N 5.881584 4.569560 6.350373 2.794801 1.350378 8 N 7.089623 4.594902 5.846267 4.737955 2.188973 9 N 9.349290 12.781284 15.664392 9.398595 11.012343 10 C 3.820459 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124262 6.366440 2.394038 3.813388 12 C 3.595804 2.905840 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422606 2.827448 14 C 3.952135 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152741 7.824660 2.990882 4.283515 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224930 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235585 9.933946 4.302825 5.604724 19 C 6.536341 2.339567 2.346901 4.867275 4.346969 20 C 7.380441 4.115860 2.357828 4.138260 4.575355 21 C 5.875439 3.468092 5.732492 4.168685 1.342215 22 C 1.714180 5.991258 10.126173 5.050914 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.598999 11.068319 5.074721 6.554345 25 C 7.021859 5.085918 6.193116 3.992474 2.086161 26 C 4.709569 8.703893 12.383746 6.452154 7.710995 27 C 4.964231 7.993879 10.970886 4.760762 6.591986 28 C 6.083331 9.967770 13.469718 7.361045 8.720228 29 C 6.283833 9.351891 12.177674 5.927707 7.744636 30 C 6.763164 10.262512 13.379633 7.139472 8.738374 31 C 8.188649 11.647213 14.626434 8.360955 9.972902 32 H 2.800027 2.384946 6.071037 3.308501 4.055947 33 H 3.263181 3.879402 7.413987 2.555992 2.075308 34 H 3.271474 2.285878 6.394990 3.353958 2.058681 35 H 4.393228 4.993952 6.957210 2.513475 5.170051 36 H 4.824477 3.980759 5.472919 3.098699 5.121836 37 H 3.893425 4.681416 7.093375 3.842265 5.910776 38 H 5.155369 4.562238 6.353140 0.976425 2.469877 39 H 6.418762 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030388 41 H 8.334069 5.200171 2.598972 4.761445 5.393759 42 H 5.761699 3.034588 5.746299 4.830503 2.129497 43 H 2.451894 6.798773 11.086206 6.084876 6.591288 44 H 7.968125 6.088212 6.629240 4.586614 3.127186 45 H 4.444326 8.696707 12.641320 6.965195 7.982995 46 H 4.883529 7.354169 10.030880 3.813589 5.903809 47 H 6.790837 10.838770 14.473879 8.408013 9.645204 48 H 7.106841 9.817245 12.278597 6.077087 8.032453 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634632 12.740126 0.000000 10 C 3.179292 2.946703 4.380059 10.275984 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313180 1.549554 13 C 4.624162 3.312940 4.119678 11.709760 1.531703 14 C 3.005869 5.362142 6.863082 10.066806 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527076 16 C 5.492510 4.138801 4.269164 12.831143 2.571201 17 C 5.436373 3.613945 4.437414 12.071057 2.543257 18 C 1.375043 5.963232 7.761825 6.860034 4.371308 19 C 6.824708 5.032821 4.720268 14.123169 3.861225 20 C 6.778790 4.599149 4.873437 13.423853 3.838359 21 C 6.033224 2.199185 1.322011 12.276184 3.504231 22 C 2.313607 6.414443 7.919999 7.772181 4.748266 23 C 7.356620 5.202487 4.986716 14.370199 4.327774 24 C 2.446590 6.672719 8.631295 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754714 4.038000 26 C 3.732181 7.880330 9.758267 4.832391 6.767392 27 C 2.822394 6.432174 8.561841 4.835151 5.497373 28 C 4.866611 8.728560 10.688987 3.509380 7.856298 29 C 4.206440 7.441842 9.605055 3.512157 6.788257 30 C 5.059975 8.535934 10.622190 2.592457 7.869069 31 C 6.455178 9.663366 11.766415 1.163035 9.183519 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953554 2.712288 4.211967 9.330936 2.162197 34 H 3.973510 3.297852 3.919329 10.965388 2.202718 35 H 2.756946 5.282491 7.045060 9.256725 2.813202 36 H 4.037640 5.454532 6.747542 11.012166 2.760224 37 H 3.260157 6.373503 7.828251 10.151669 3.496611 38 H 3.737461 1.954484 4.043845 9.561797 1.929021 39 H 5.191934 3.529781 4.784934 11.344981 2.702397 40 H 7.569074 5.850883 5.236983 14.979459 4.725561 41 H 7.516984 5.197803 5.490195 13.818172 4.710259 42 H 6.364525 3.226779 2.151805 12.886815 3.901785 43 H 3.356844 7.249097 8.657721 7.743186 5.761917 44 H 7.130101 2.102444 2.147869 11.945216 4.873142 45 H 4.091331 8.317829 10.046682 5.636958 7.075457 46 H 2.442588 5.653240 7.839037 5.658782 4.695857 47 H 5.834818 9.696399 11.598128 3.486759 8.845933 48 H 4.840888 7.556543 9.770839 3.491782 7.107894 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481197 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821726 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912638 4.480867 6.144154 4.781258 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569038 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637908 8.276406 6.579979 4.721816 27 C 5.188905 5.691288 6.947875 5.362875 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958948 8.211044 6.628860 5.493889 30 C 7.514188 7.898423 9.341685 7.676716 6.294983 31 C 8.887422 9.217860 10.634231 8.980402 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168283 5.049473 3.426655 5.672216 6.472994 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420090 4.445600 4.796293 7.180837 6.979217 45 H 6.339364 6.839665 8.562712 6.878839 4.850318 46 H 4.528530 5.065589 6.081779 4.610954 3.695193 47 H 8.283083 8.673915 10.361686 8.623981 6.869058 48 H 7.013780 7.379091 8.447618 6.965364 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105998 6.802415 4.128210 4.726017 22 C 6.631153 7.236340 1.373161 7.992095 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702590 1.467792 9.215985 9.078861 25 C 4.579968 4.102867 7.257720 5.179115 4.750253 26 C 9.090147 9.070493 2.508880 10.458050 10.443121 27 C 8.026728 7.446673 2.476205 9.327939 8.824137 28 C 10.272510 10.047959 3.777795 11.631090 11.431687 29 C 9.340699 8.603732 3.756219 10.622165 9.967674 30 C 10.389082 9.843686 4.267621 11.710035 11.220755 31 C 11.727425 11.051837 5.697012 13.031869 12.416596 32 H 2.753923 3.832461 4.316581 3.980423 4.803245 33 H 4.122446 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579858 3.813007 4.066253 5.604466 4.979493 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581052 4.600169 4.332201 5.546783 5.559258 38 H 3.984458 2.885442 4.845003 5.035186 4.196733 39 H 3.352777 1.084464 6.519202 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316704 4.598908 7.064411 3.955761 5.098709 43 H 7.547693 8.272068 2.218150 8.899715 9.537153 44 H 5.461506 4.629228 7.980420 5.938691 5.163159 45 H 9.233685 9.480854 2.741198 10.605517 10.828773 46 H 7.242440 6.469272 2.659850 8.498590 7.836123 47 H 11.216989 11.087237 4.657331 12.584799 12.469898 48 H 9.665535 8.670939 4.626316 10.889423 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807844 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962362 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138063 27 C 7.909253 3.766182 9.655546 1.402996 7.705268 28 C 9.945702 4.417375 12.136949 2.424392 9.959431 29 C 9.056370 4.950156 10.877011 2.424381 8.658259 30 C 10.014949 5.216377 12.062681 2.800118 9.744608 31 C 11.244016 6.622180 13.321775 4.229539 10.822212 32 H 4.794932 4.236353 4.838301 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568846 3.887185 34 H 2.649698 4.450337 5.155368 5.915376 4.131559 35 H 6.296462 4.862256 5.744744 4.853032 6.445232 36 H 5.965825 5.804168 4.341032 6.371068 6.410203 37 H 6.875439 4.703480 5.955918 5.380503 7.494786 38 H 3.677339 5.577224 5.089500 5.509243 3.140623 39 H 4.578566 7.200835 3.377343 7.303195 4.141998 40 H 4.608507 8.508617 2.163202 9.947128 5.903387 41 H 5.545264 9.382661 2.145225 9.744566 5.239337 42 H 1.080819 6.883921 4.799566 8.189705 3.146438 43 H 7.554097 1.081048 9.791564 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548407 1.081036 45 H 9.104953 2.747015 11.315090 2.163251 9.557824 46 H 7.242759 4.021108 8.730731 2.146168 6.928702 47 H 10.835018 5.085875 13.139145 3.409993 10.907964 48 H 9.348541 5.891259 11.011167 3.410030 8.717498 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819697 6.764295 6.054466 6.927079 34 H 6.965102 6.346836 8.177165 7.655773 8.485113 35 H 6.172717 4.650626 7.109569 5.830356 6.966613 36 H 7.656109 6.331382 8.708001 7.563925 8.671665 37 H 6.517089 5.586055 7.614783 6.830824 7.755662 38 H 6.852673 5.113901 7.689465 6.183302 7.402090 39 H 8.698089 6.868169 9.566563 7.931481 9.229653 40 H 11.132540 10.166387 12.354934 11.488463 12.522096 41 H 11.131429 9.359370 12.045109 10.421790 11.726098 42 H 9.227408 8.454232 10.345853 9.660418 10.545985 43 H 2.935385 4.308808 4.267098 5.311013 5.297210 44 H 9.726313 8.140513 10.438771 8.973537 10.097057 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238341 3.318474 0.000000 34 H 9.845511 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063138 2.488744 4.898481 4.857327 1.774752 38 H 8.563011 4.032642 2.547378 3.469928 3.467151 39 H 10.368897 4.279432 4.505828 4.629358 3.472630 40 H 13.870783 4.519246 6.127351 4.671391 6.490544 41 H 12.856732 5.778097 6.575076 6.176300 5.531641 42 H 11.823668 4.719349 3.650929 2.549127 6.701421 43 H 6.632341 5.176370 4.580339 5.216323 5.924737 44 H 11.079089 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916304 7.000675 6.630313 46 H 4.602419 5.546954 4.307035 5.827675 3.809117 47 H 2.670549 8.961733 7.668994 9.029404 8.124980 48 H 2.672845 8.031253 6.531281 8.177492 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478887 6.250604 4.754099 2.505922 4.300761 42 H 6.201186 7.013104 4.499983 5.239774 4.198415 43 H 6.851317 5.681490 6.554665 8.256404 9.349849 44 H 7.084246 8.241196 3.660986 4.503361 6.693395 45 H 7.965608 6.714164 7.399060 9.219559 11.192508 46 H 5.501265 4.985506 4.180594 5.836426 9.387930 47 H 9.694027 8.522925 8.729803 10.630688 13.272390 48 H 7.810879 7.253046 6.257796 7.893427 11.812406 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425163 7.546610 0.000000 44 H 5.448612 4.162932 9.269425 0.000000 45 H 11.588278 9.300174 2.293900 10.228361 0.000000 46 H 8.327658 7.851274 4.769585 7.336090 4.296034 47 H 13.103423 11.190487 4.728493 11.396098 2.463272 48 H 10.347336 10.043442 6.330141 8.910700 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838444785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294835715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 2856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000000274 -0.000000290 2 9 0.000000070 -0.000000033 0.000000179 3 9 -0.000000213 0.000000872 0.000000498 4 8 -0.000000136 0.000000213 0.000000156 5 7 0.000000273 0.000000043 0.000000789 6 7 -0.000000246 -0.000000092 -0.000000268 7 7 0.000000043 -0.000000024 0.000000556 8 7 0.000000286 -0.000000005 0.000000877 9 7 -0.000000109 -0.000000447 -0.000000591 10 6 0.000000003 0.000000124 0.000000102 11 6 -0.000000098 -0.000000018 -0.000000155 12 6 0.000000218 -0.000000110 0.000000295 13 6 -0.000000059 0.000000341 0.000000177 14 6 -0.000000292 0.000000236 -0.000000419 15 6 0.000000149 -0.000000441 -0.000000503 16 6 0.000000036 0.000000261 0.000000206 17 6 -0.000000157 0.000000624 0.000000339 18 6 -0.000000053 -0.000000285 -0.000000485 19 6 -0.000000054 0.000000407 0.000000356 20 6 -0.000000191 0.000000816 0.000000380 21 6 0.000000420 0.000000087 0.000000709 22 6 0.000000198 -0.000000980 -0.000000448 23 6 -0.000000167 0.000000698 0.000000402 24 6 0.000000046 -0.000000423 -0.000000425 25 6 0.000000366 0.000000690 0.000001186 26 6 0.000000102 -0.000000698 -0.000000612 27 6 -0.000000108 -0.000000199 -0.000000413 28 6 0.000000034 -0.000000672 -0.000000618 29 6 -0.000000071 -0.000000216 -0.000000449 30 6 -0.000000019 -0.000000451 -0.000000502 31 6 0.000000014 -0.000000426 -0.000000619 32 1 -0.000000045 -0.000000057 -0.000000235 33 1 0.000000239 -0.000000221 0.000000253 34 1 0.000000238 -0.000000226 0.000000232 35 1 -0.000000344 0.000000303 -0.000000376 36 1 -0.000000346 0.000000395 -0.000000332 37 1 -0.000000354 0.000000144 -0.000000622 38 1 -0.000000028 0.000000333 0.000000316 39 1 -0.000000216 0.000000713 0.000000270 40 1 -0.000000007 0.000000328 0.000000353 41 1 -0.000000313 0.000001031 0.000000448 42 1 0.000000427 -0.000000104 0.000000709 43 1 0.000000250 -0.000000934 -0.000000479 44 1 0.000000282 0.000000455 0.000001100 45 1 0.000000121 -0.000000869 -0.000000662 46 1 -0.000000125 -0.000000033 -0.000000284 47 1 0.000000087 -0.000000862 -0.000000742 48 1 -0.000000154 -0.000000014 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001186 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 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 26 DE= 2.32D-11 DEPred=-9.23D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00330 0.00367 0.00537 0.00595 Eigenvalues --- 0.00839 0.00998 0.01313 0.01359 0.01509 Eigenvalues --- 0.01816 0.01836 0.01882 0.02044 0.02061 Eigenvalues --- 0.02106 0.02123 0.02130 0.02166 0.02169 Eigenvalues --- 0.02174 0.02180 0.02196 0.02203 0.02209 Eigenvalues --- 0.02223 0.02243 0.02253 0.02258 0.02272 Eigenvalues --- 0.02445 0.02496 0.02511 0.02798 0.03962 Eigenvalues --- 0.04185 0.04871 0.05093 0.05370 0.05621 Eigenvalues --- 0.05668 0.05706 0.05931 0.06416 0.06645 Eigenvalues --- 0.07379 0.07929 0.08301 0.09228 0.12558 Eigenvalues --- 0.14629 0.15389 0.15767 0.15915 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16023 0.16081 0.16195 0.16753 0.17157 Eigenvalues --- 0.17247 0.19244 0.20352 0.22028 0.22269 Eigenvalues --- 0.22674 0.22802 0.23368 0.23868 0.24055 Eigenvalues --- 0.24472 0.24565 0.24813 0.24984 0.25036 Eigenvalues --- 0.25169 0.25310 0.25860 0.26262 0.27626 Eigenvalues --- 0.27813 0.28912 0.29629 0.30806 0.31725 Eigenvalues --- 0.32909 0.32996 0.34224 0.34442 0.34450 Eigenvalues --- 0.34544 0.34554 0.34769 0.34830 0.35335 Eigenvalues --- 0.35341 0.35351 0.35459 0.35480 0.35517 Eigenvalues --- 0.35631 0.35893 0.35943 0.36036 0.36185 Eigenvalues --- 0.37031 0.41148 0.41573 0.42389 0.42798 Eigenvalues --- 0.43381 0.44716 0.44789 0.45364 0.46091 Eigenvalues --- 0.46464 0.47001 0.47103 0.47418 0.47654 Eigenvalues --- 0.48156 0.49186 0.49525 0.50602 0.52246 Eigenvalues --- 0.53179 0.53703 0.54853 0.56279 0.60720 Eigenvalues --- 0.64652 0.66027 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.69264006D-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= 1.44024233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.784111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671849 2.621702 2 9 0 -3.554165 -0.958771 1.771966 3 9 0 -6.963785 -0.889603 -1.441930 4 8 0 -0.771346 0.245911 -1.229454 5 7 0 -2.101961 1.983025 0.745704 6 7 0 1.547136 -1.082995 0.259974 7 7 0 -1.827001 2.687793 -0.372876 8 7 0 -3.686359 3.488529 0.624289 9 7 0 8.584629 0.992336 -1.721471 10 6 0 -1.491788 -0.228676 -0.118119 11 6 0 -0.879070 -1.600221 0.290943 12 6 0 -1.349056 0.787606 1.042879 13 6 0 -2.971508 -0.419823 -0.464534 14 6 0 -0.803575 -2.548629 -0.906791 15 6 0 0.480109 -1.430940 0.907695 16 6 0 -3.931950 -0.771248 0.483797 17 6 0 -3.423574 -0.236789 -1.772292 18 6 0 2.643290 -0.980275 1.083770 19 6 0 -5.275577 -0.934676 0.187754 20 6 0 -4.761711 -0.391399 -2.121647 21 6 0 -3.218916 2.462673 1.314817 22 6 0 2.395878 -1.261445 2.404868 23 6 0 -5.668771 -0.737672 -1.129735 24 6 0 3.928005 -0.574165 0.501537 25 6 0 -2.805255 3.579438 -0.398372 26 6 0 5.127235 -0.656730 1.224545 27 6 0 3.959577 -0.086132 -0.813463 28 6 0 6.326031 -0.253729 0.657984 29 6 0 5.153744 0.318096 -1.390303 30 6 0 6.345011 0.238221 -0.655518 31 6 0 7.579636 0.653825 -1.243927 32 1 0 -1.545340 -2.022946 1.050765 33 1 0 -0.293422 1.048727 1.149658 34 1 0 -1.717342 0.385030 1.985320 35 1 0 -0.124130 -2.144608 -1.658519 36 1 0 -1.791738 -2.677204 -1.356497 37 1 0 -0.434540 -3.527920 -0.590887 38 1 0 -0.965733 1.199981 -1.302741 39 1 0 -2.690567 0.027778 -2.526459 40 1 0 -5.988686 -1.203340 0.958386 41 1 0 -5.104451 -0.247451 -3.140510 42 1 0 -3.640783 2.041824 2.216529 43 1 0 3.077526 -1.238535 3.243615 44 1 0 -2.874521 4.321621 -1.181318 45 1 0 5.129655 -1.051901 2.235742 46 1 0 3.029801 -0.028414 -1.369671 47 1 0 7.251780 -0.321577 1.220405 48 1 0 5.173438 0.698066 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266599 6.299273 0.000000 5 N 4.998686 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322107 8.681570 3.059370 4.790858 7 N 5.881578 4.569560 6.350369 2.794803 1.350379 8 N 7.089615 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781286 15.664388 9.398591 11.012340 10 C 3.820456 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366442 2.394038 3.813387 12 C 3.595797 2.905840 6.364942 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402104 2.813290 4.995241 15 C 1.751118 4.152743 7.824662 2.990881 4.283512 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607566 18 C 2.538546 6.235586 9.933946 4.302822 5.604717 19 C 6.536341 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138258 4.575353 21 C 5.875432 3.468091 5.732491 4.168687 1.342215 22 C 1.714180 5.991259 10.126175 5.050914 5.788780 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978296 7.598999 11.068318 5.074718 6.554337 25 C 7.021852 5.085920 6.193118 3.992479 2.086161 26 C 4.709569 8.703885 12.383743 6.452142 7.710958 27 C 4.964234 7.993889 10.970887 4.760770 6.592014 28 C 6.083332 9.967764 13.469713 7.361034 8.720196 29 C 6.283836 9.351899 12.177673 5.927713 7.744661 30 C 6.763166 10.262513 13.379630 7.139468 8.738370 31 C 8.188652 11.647214 14.626430 8.360951 9.972899 32 H 2.800026 2.384948 6.071041 3.308501 4.055945 33 H 3.263174 3.879403 7.413987 2.555993 2.075309 34 H 3.271467 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993954 6.957214 2.513476 5.170053 36 H 4.824478 3.980760 5.472924 3.098699 5.121837 37 H 3.893428 4.681416 7.093379 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326631 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200172 2.598972 4.761442 5.393757 42 H 5.761691 3.034585 5.746297 4.830504 2.129497 43 H 2.451892 6.798775 11.086208 6.084878 6.591290 44 H 7.968119 6.088214 6.629243 4.586619 3.127187 45 H 4.444326 8.696694 12.641317 6.965179 7.982936 46 H 4.883532 7.354186 10.030884 3.813612 5.903870 47 H 6.790837 10.838759 14.473872 8.407997 9.645155 48 H 7.106844 9.817258 12.278596 6.077100 8.032501 6 7 8 9 10 6 N 0.000000 7 N 5.099426 0.000000 8 N 6.958522 2.256708 0.000000 9 N 7.599963 10.634629 12.740123 0.000000 10 C 3.179288 2.946703 4.380060 10.275982 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556885 12 C 3.535536 2.417334 3.596275 10.313178 1.549554 13 C 4.624160 3.312940 4.119680 11.709757 1.531703 14 C 3.005872 5.362143 6.863085 10.066803 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492509 4.138800 4.269163 12.831141 2.571201 17 C 5.436371 3.613944 4.437415 12.071051 2.543256 18 C 1.375043 5.963224 7.761817 6.860035 4.371305 19 C 6.824707 5.032819 4.720267 14.123167 3.861225 20 C 6.778789 4.599146 4.873437 13.423847 3.838359 21 C 6.033217 2.199185 1.322011 12.276181 3.504231 22 C 2.313607 6.414441 7.919995 7.772185 4.748265 23 C 7.356619 5.202484 4.986715 14.370195 4.327774 24 C 2.446590 6.672711 8.631286 5.392572 5.466031 25 C 6.412099 1.323882 1.352939 11.754708 4.038003 26 C 3.732186 7.880291 9.758223 4.832391 6.767381 27 C 2.822388 6.432205 8.561873 4.835151 5.497381 28 C 4.866614 8.728525 10.688947 3.509380 7.856287 29 C 4.206435 7.441870 9.605085 3.512157 6.788263 30 C 5.059975 8.535929 10.622185 2.592457 7.869067 31 C 6.455178 9.663362 11.766411 1.163035 9.183517 32 H 3.327502 4.929214 5.928086 10.926734 2.142093 33 H 2.953545 2.712289 4.211968 9.330935 2.162198 34 H 3.973504 3.297852 3.919329 10.965388 2.202718 35 H 2.756949 5.282494 7.045063 9.256721 2.813203 36 H 4.037642 5.454534 6.747546 11.012163 2.760224 37 H 3.260163 6.373505 7.828252 10.151668 3.496611 38 H 3.737455 1.954487 4.043848 9.561792 1.929021 39 H 5.191932 3.529780 4.784936 11.344974 2.702396 40 H 7.569074 5.850881 5.236981 14.979458 4.725561 41 H 7.516983 5.197800 5.490195 13.818164 4.710258 42 H 6.364519 3.226778 2.151805 12.886814 3.901785 43 H 3.356844 7.249100 8.657722 7.743194 5.761918 44 H 7.130095 2.102444 2.147869 11.945209 4.873146 45 H 4.091340 8.317768 10.046611 5.636957 7.075441 46 H 2.442577 5.653309 7.839105 5.658782 4.695876 47 H 5.834823 9.696346 11.598067 3.486759 8.845918 48 H 4.840881 7.556597 9.770896 3.491783 7.107905 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070398 0.000000 15 C 1.502134 2.878552 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857401 4.481198 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366452 5.851266 4.278194 2.216631 19 C 4.447795 4.372078 2.449344 4.878696 5.821728 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798990 2.525110 3.396481 5.990206 5.385977 22 C 3.912637 4.480865 6.144154 4.781258 2.437299 23 C 5.069867 5.070174 2.796202 5.196095 6.514634 24 C 4.919869 5.476755 6.968529 5.316930 3.575894 25 C 5.569041 3.462954 4.003262 6.466716 6.132154 26 C 6.151219 6.637880 8.276398 6.579999 4.721820 27 C 5.188900 5.691309 6.947880 5.362855 4.108234 28 C 7.339022 7.754965 9.366529 7.651560 5.968499 29 C 6.549914 6.958967 8.211047 6.628842 5.493887 30 C 7.514187 7.898421 9.341683 7.676715 6.294983 31 C 8.887421 9.217858 10.634228 8.980400 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174950 2.608763 34 H 2.741320 1.088989 2.867491 4.219672 3.047591 35 H 2.160253 4.170835 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698745 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128569 3.580773 4.896372 40 H 5.168285 5.049473 3.426655 5.672219 6.472996 41 H 5.608806 5.716212 3.426368 5.364928 6.998279 42 H 4.959781 2.864006 3.700775 6.235153 5.545708 43 H 4.950125 5.342575 7.142232 5.831395 3.498588 44 H 6.420093 4.445600 4.796298 7.180844 6.979217 45 H 6.339375 6.839620 8.562701 6.878875 4.850326 46 H 4.528520 5.065636 6.081791 4.610912 3.695187 47 H 8.283089 8.673879 10.361675 8.624006 6.869062 48 H 7.013772 7.379125 8.447625 6.965332 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.105999 6.802407 4.128209 4.726016 22 C 6.631154 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862445 7.702587 1.467792 9.215984 9.078858 25 C 4.579971 4.102873 7.257712 5.179118 4.750257 26 C 9.090140 9.070486 2.508881 10.458045 10.443116 27 C 8.026733 7.446675 2.476205 9.327943 8.824137 28 C 10.272503 10.047951 3.777796 11.631084 11.431681 29 C 9.340704 8.603732 3.756219 10.622168 9.967673 30 C 10.389080 9.843682 4.267622 11.710033 11.220750 31 C 11.727423 11.051832 5.697013 13.031866 12.416591 32 H 2.753925 3.832463 4.316582 3.980426 4.803248 33 H 4.122447 4.470816 3.570080 5.448029 5.721976 34 H 2.914796 4.173432 4.657463 4.199275 5.170899 35 H 4.579860 3.813010 4.066255 5.604468 4.979496 36 H 3.405856 2.965030 5.338908 4.190257 3.825062 37 H 4.581054 4.600172 4.332206 5.546786 5.559262 38 H 3.984458 2.885441 4.844997 5.035186 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064403 3.955760 5.098708 43 H 7.547695 8.272069 2.218151 8.899717 9.537155 44 H 5.461509 4.629234 7.980411 5.938694 5.163164 45 H 9.233675 9.480847 2.741200 10.605511 10.828768 46 H 7.242452 6.469279 2.659850 8.498599 7.836127 47 H 11.216979 11.087228 4.657331 12.584790 12.469890 48 H 9.665543 8.670941 4.626317 10.889429 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820789 0.000000 24 C 7.807836 2.538196 9.735805 0.000000 25 C 2.086456 7.638330 5.231831 7.962352 0.000000 26 C 8.910503 3.036307 11.050020 1.402751 9.138018 27 C 7.909282 3.766188 9.655548 1.402996 7.705301 28 C 9.945667 4.417375 12.136944 2.424393 9.959390 29 C 9.056397 4.950162 10.877011 2.424381 8.658288 30 C 10.014945 5.216380 12.062678 2.800119 9.744600 31 C 11.244013 6.622183 13.321771 4.229540 10.822206 32 H 4.794931 4.236352 4.838305 5.688421 5.922339 33 H 3.253466 3.760955 6.105836 4.568839 3.887184 34 H 2.649697 4.450335 5.155368 5.915371 4.131559 35 H 6.296464 4.862256 5.744747 4.853034 6.445239 36 H 5.965827 5.804168 4.341036 6.371069 6.410210 37 H 6.875439 4.703480 5.955922 5.380508 7.494791 38 H 3.677342 5.577223 5.089498 5.509236 3.140628 39 H 4.578566 7.200834 3.377344 7.303191 4.142004 40 H 4.608506 8.508619 2.163202 9.947128 5.903389 41 H 5.545264 9.382661 2.145225 9.744563 5.239342 42 H 1.080819 6.883918 4.799564 8.189698 3.146438 43 H 7.554097 1.081048 9.791566 2.946811 8.431136 44 H 3.131292 8.473988 5.779874 8.548397 1.081036 45 H 9.104887 2.747007 11.315086 2.163252 9.557754 46 H 7.242821 4.021116 8.730737 2.146168 6.928773 47 H 10.834964 5.085872 13.139137 3.409993 10.907902 48 H 9.348591 5.891267 11.011168 3.410030 8.717556 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683108 4.819724 6.764266 6.054489 6.927076 34 H 6.965076 6.346856 8.177144 7.655791 8.485112 35 H 6.172737 4.650602 7.109584 5.830335 6.966611 36 H 7.656127 6.331362 8.708015 7.563906 8.671664 37 H 6.517122 5.586027 7.614809 6.830800 7.755663 38 H 6.852650 5.113917 7.689443 6.183315 7.402085 39 H 8.698081 6.868169 9.566554 7.931479 9.229647 40 H 11.132535 10.166392 12.354929 11.488467 12.522096 41 H 11.131425 9.359368 12.045103 10.421786 11.726092 42 H 9.227370 8.454260 10.345820 9.660444 10.545981 43 H 2.935379 4.308820 4.267097 5.311024 5.297217 44 H 9.726266 8.140546 10.438726 8.973568 10.097049 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238339 3.318472 0.000000 34 H 9.845511 2.588692 1.779431 0.000000 35 H 8.206773 3.061839 4.255808 4.713274 0.000000 36 H 9.946409 2.506726 4.733743 4.533272 1.776454 37 H 9.063138 2.488743 4.898480 4.857324 1.774752 38 H 8.563006 4.032641 2.547379 3.469929 3.467152 39 H 10.368890 4.279433 4.505827 4.629357 3.472633 40 H 13.870782 4.519249 6.127351 4.671391 6.490546 41 H 12.856725 5.778100 6.575075 6.176299 5.531645 42 H 11.823666 4.719347 3.650929 2.549126 6.701421 43 H 6.632349 5.176368 4.580340 5.216324 5.924735 44 H 11.079081 6.855834 4.775705 5.182992 7.043045 45 H 4.584757 6.848551 5.916247 7.000632 6.630349 46 H 4.602419 5.546944 4.307094 5.827715 3.809067 47 H 2.670549 8.961739 7.668951 9.029371 8.125005 48 H 2.672845 8.031245 6.531322 8.177523 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081174 4.634553 2.417973 0.000000 40 H 5.014513 6.217110 6.009885 4.953523 0.000000 41 H 4.478892 6.250609 4.754097 2.505922 4.300761 42 H 6.201186 7.013103 4.499984 5.239773 4.198413 43 H 6.851316 5.681487 6.554667 8.256404 9.349851 44 H 7.084254 8.241202 3.660991 4.503368 6.693397 45 H 7.965643 6.714221 7.399026 9.219552 11.192501 46 H 5.501226 4.985449 4.180637 5.836431 9.387940 47 H 9.694051 8.522965 8.729772 10.630678 13.272382 48 H 7.810847 7.253003 6.257824 7.893426 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425164 7.546610 0.000000 44 H 5.448618 4.162932 9.269425 0.000000 45 H 11.588276 9.300111 2.293877 10.228287 0.000000 46 H 8.327658 7.851331 4.769600 7.336164 4.296035 47 H 13.103416 11.190436 4.728487 11.396032 2.463270 48 H 10.347332 10.043490 6.330155 8.910763 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840156069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296547222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2467 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2982 209. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000319 -0.000001167 -0.000000449 2 9 0.000000152 -0.000000058 0.000000225 3 9 -0.000000099 0.000000874 0.000000518 4 8 0.000000001 0.000000369 0.000000120 5 7 0.000000311 -0.000000081 0.000000253 6 7 0.000000208 -0.000000502 -0.000000460 7 7 0.000000582 0.000000771 0.000000967 8 7 0.000000704 0.000000605 0.000001351 9 7 0.000000072 -0.000000394 -0.000000680 10 6 -0.000000041 0.000000260 0.000000060 11 6 -0.000000043 -0.000000108 -0.000000260 12 6 0.000000122 -0.000000130 0.000000262 13 6 0.000000016 0.000000329 0.000000399 14 6 -0.000000318 0.000000297 -0.000000323 15 6 -0.000000368 0.000000308 -0.000000099 16 6 -0.000000123 0.000000217 0.000000232 17 6 -0.000000294 0.000000613 0.000000084 18 6 0.000000271 -0.000000688 -0.000000301 19 6 -0.000000105 0.000000421 0.000000230 20 6 -0.000000232 0.000000796 0.000000408 21 6 0.000000004 0.000000077 0.000000790 22 6 -0.000000040 -0.000000130 -0.000000512 23 6 -0.000000215 0.000000692 0.000000472 24 6 -0.000000077 -0.000000512 -0.000000578 25 6 -0.000000058 -0.000000492 0.000000541 26 6 0.000000006 -0.000000691 -0.000000597 27 6 0.000000077 -0.000000192 -0.000000308 28 6 0.000000154 -0.000000641 -0.000000868 29 6 -0.000000024 -0.000000164 -0.000000310 30 6 -0.000000004 -0.000000414 -0.000000625 31 6 -0.000000462 -0.000000570 -0.000000372 32 1 -0.000000127 -0.000000119 -0.000000219 33 1 0.000000201 -0.000000172 0.000000219 34 1 0.000000228 -0.000000235 0.000000304 35 1 -0.000000312 0.000000332 -0.000000409 36 1 -0.000000374 0.000000405 -0.000000332 37 1 -0.000000341 0.000000131 -0.000000622 38 1 -0.000000023 0.000000306 0.000000359 39 1 -0.000000233 0.000000700 0.000000259 40 1 0.000000021 0.000000340 0.000000343 41 1 -0.000000288 0.000001029 0.000000467 42 1 0.000000379 -0.000000185 0.000000808 43 1 0.000000160 -0.000000836 -0.000000554 44 1 0.000000285 0.000000449 0.000001148 45 1 0.000000148 -0.000000931 -0.000000669 46 1 -0.000000122 0.000000020 -0.000000275 47 1 0.000000071 -0.000000918 -0.000000734 48 1 -0.000000168 -0.000000008 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001351 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000097 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 27 DE= -2.59D-11 DEPred=-1.78D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00308 0.00361 0.00536 0.00577 Eigenvalues --- 0.00835 0.00997 0.01287 0.01378 0.01511 Eigenvalues --- 0.01813 0.01857 0.01876 0.02043 0.02061 Eigenvalues --- 0.02122 0.02129 0.02154 0.02165 0.02170 Eigenvalues --- 0.02180 0.02191 0.02196 0.02205 0.02216 Eigenvalues --- 0.02223 0.02244 0.02252 0.02260 0.02273 Eigenvalues --- 0.02446 0.02494 0.02511 0.02797 0.03970 Eigenvalues --- 0.04195 0.04873 0.05084 0.05394 0.05618 Eigenvalues --- 0.05668 0.05706 0.05926 0.06406 0.06619 Eigenvalues --- 0.07373 0.07925 0.08287 0.09228 0.12531 Eigenvalues --- 0.14625 0.15345 0.15748 0.15905 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16022 0.16079 0.16194 0.16737 0.17150 Eigenvalues --- 0.17308 0.19297 0.20319 0.22009 0.22234 Eigenvalues --- 0.22631 0.22755 0.23355 0.23870 0.24044 Eigenvalues --- 0.24474 0.24549 0.24810 0.24977 0.25034 Eigenvalues --- 0.25152 0.25298 0.25858 0.26276 0.27621 Eigenvalues --- 0.27772 0.28906 0.29631 0.30786 0.31719 Eigenvalues --- 0.32894 0.32999 0.34221 0.34443 0.34449 Eigenvalues --- 0.34551 0.34556 0.34765 0.34829 0.35335 Eigenvalues --- 0.35343 0.35350 0.35459 0.35479 0.35520 Eigenvalues --- 0.35637 0.35894 0.35941 0.36033 0.36185 Eigenvalues --- 0.37013 0.41210 0.41584 0.42411 0.42784 Eigenvalues --- 0.43347 0.44711 0.44749 0.45343 0.46101 Eigenvalues --- 0.46460 0.46976 0.47095 0.47417 0.47652 Eigenvalues --- 0.48125 0.49153 0.49522 0.50627 0.52232 Eigenvalues --- 0.53152 0.53690 0.54844 0.56265 0.60688 Eigenvalues --- 0.64685 0.66125 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.94889665D-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= 1.89892838D-03 Quartic linear search produced a step of -0.23577. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 -0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77373 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 0.00000 0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.978449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671885 2.621693 2 9 0 -3.554160 -0.958773 1.771969 3 9 0 -6.963789 -0.889606 -1.441918 4 8 0 -0.771350 0.245914 -1.229458 5 7 0 -2.101959 1.983028 0.745702 6 7 0 1.547136 -1.082992 0.259974 7 7 0 -1.826995 2.687798 -0.372877 8 7 0 -3.686354 3.488536 0.624286 9 7 0 8.584628 0.992344 -1.721465 10 6 0 -1.491789 -0.228673 -0.118121 11 6 0 -0.879070 -1.600219 0.290938 12 6 0 -1.349055 0.787609 1.042877 13 6 0 -2.971510 -0.419821 -0.464533 14 6 0 -0.803575 -2.548623 -0.906799 15 6 0 0.480108 -1.430941 0.907691 16 6 0 -3.931949 -0.771248 0.483801 17 6 0 -3.423580 -0.236787 -1.772289 18 6 0 2.643291 -0.980282 1.083769 19 6 0 -5.275577 -0.934678 0.187761 20 6 0 -4.761718 -0.391398 -2.121641 21 6 0 -3.218914 2.462678 1.314814 22 6 0 2.395879 -1.261466 2.404865 23 6 0 -5.668774 -0.737673 -1.129726 24 6 0 3.928006 -0.574168 0.501539 25 6 0 -2.805253 3.579439 -0.398378 26 6 0 5.127233 -0.656712 1.224554 27 6 0 3.959580 -0.086151 -0.813467 28 6 0 6.326028 -0.253710 0.657993 29 6 0 5.153747 0.318081 -1.390305 30 6 0 6.345011 0.238224 -0.655515 31 6 0 7.579635 0.653830 -1.243922 32 1 0 -1.545341 -2.022947 1.050758 33 1 0 -0.293420 1.048729 1.149655 34 1 0 -1.717341 0.385034 1.985318 35 1 0 -0.124130 -2.144599 -1.658525 36 1 0 -1.791737 -2.677196 -1.356506 37 1 0 -0.434541 -3.527915 -0.590898 38 1 0 -0.965733 1.199985 -1.302742 39 1 0 -2.690575 0.027782 -2.526458 40 1 0 -5.988683 -1.203344 0.958395 41 1 0 -5.104460 -0.247450 -3.140502 42 1 0 -3.640781 2.041830 2.216526 43 1 0 3.077528 -1.238569 3.243612 44 1 0 -2.874517 4.321621 -1.181325 45 1 0 5.129651 -1.051868 2.235757 46 1 0 3.029807 -0.028446 -1.369680 47 1 0 7.251775 -0.321543 1.220421 48 1 0 5.173443 0.698039 -2.406842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561894 4.266599 6.299273 0.000000 5 N 4.998713 3.437486 6.055997 2.947769 0.000000 6 N 2.562566 5.322103 8.681571 3.059375 4.790856 7 N 5.881603 4.569566 6.350379 2.794801 1.350379 8 N 7.089643 4.594911 5.846273 4.737954 2.188973 9 N 9.349293 12.781280 15.664392 9.398594 11.012335 10 C 3.820469 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366440 2.394038 3.813388 12 C 3.595822 2.905841 6.364943 2.406383 1.443678 13 C 4.991033 2.373160 4.136940 2.422605 2.827449 14 C 3.952127 4.155616 6.402103 2.813287 4.995240 15 C 1.751119 4.152739 7.824661 2.990886 4.283515 16 C 5.221351 1.355458 3.593669 3.736209 3.317152 17 C 6.224936 3.619404 3.615024 2.749907 3.607567 18 C 2.538547 6.235582 9.933947 4.302831 5.604721 19 C 6.536342 2.339566 2.346901 4.867275 4.346971 20 C 7.380444 4.115860 2.357828 4.138259 4.575355 21 C 5.875460 3.468098 5.732493 4.168684 1.342215 22 C 1.714180 5.991256 10.126174 5.050925 5.788792 23 C 7.489453 3.597265 1.340750 4.996214 4.862265 24 C 3.978297 7.598995 11.068321 5.074725 6.554338 25 C 7.021879 5.085925 6.193122 3.992473 2.086161 26 C 4.709569 8.703878 12.383744 6.452146 7.710949 27 C 4.964236 7.993888 10.970893 4.760779 6.592023 28 C 6.083333 9.967757 13.469715 7.361038 8.720187 29 C 6.283837 9.351898 12.177679 5.927720 7.744665 30 C 6.763167 10.262508 13.379634 7.139473 8.738367 31 C 8.188652 11.647209 14.626434 8.360954 9.972894 32 H 2.800025 2.384946 6.071035 3.308501 4.055949 33 H 3.263203 3.879403 7.413988 2.555994 2.075308 34 H 3.271492 2.285878 6.394988 3.353958 2.058681 35 H 4.393222 4.993955 6.957217 2.513473 5.170051 36 H 4.824471 3.980763 5.472923 3.098694 5.121836 37 H 3.893412 4.681416 7.093376 3.842263 5.910776 38 H 5.155382 4.562240 6.353143 0.976425 2.469876 39 H 6.418769 4.493945 4.503131 2.326632 3.857005 40 H 6.952594 2.578492 2.609744 5.840172 5.030391 41 H 8.334072 5.200172 2.598972 4.761443 5.393758 42 H 5.761719 3.034592 5.746296 4.830502 2.129497 43 H 2.451892 6.798772 11.086208 6.084891 6.591307 44 H 7.968145 6.088220 6.629249 4.586612 3.127186 45 H 4.444326 8.696686 12.641318 6.965183 7.982922 46 H 4.883534 7.354189 10.030891 3.813624 5.903887 47 H 6.790837 10.838750 14.473873 8.407999 9.645141 48 H 7.106845 9.817258 12.278603 6.077106 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099423 0.000000 8 N 6.958520 2.256708 0.000000 9 N 7.599962 10.634621 12.740115 0.000000 10 C 3.179289 2.946704 4.380060 10.275981 0.000000 11 C 2.480919 4.441430 5.821288 10.016623 1.556886 12 C 3.535534 2.417334 3.596275 10.313174 1.549554 13 C 4.624161 3.312945 4.119681 11.709758 1.531703 14 C 3.005873 5.362141 6.863084 10.066801 2.545156 15 C 1.295822 4.891481 6.452982 8.858218 2.527077 16 C 5.492508 4.138807 4.269170 12.831140 2.571202 17 C 5.436374 3.613949 4.437415 12.071057 2.543257 18 C 1.375044 5.963228 7.761821 6.860035 4.371309 19 C 6.824707 5.032828 4.720275 14.123167 3.861225 20 C 6.778792 4.599154 4.873439 13.423853 3.838360 21 C 6.033215 2.199186 1.322011 12.276175 3.504231 22 C 2.313607 6.414453 7.920009 7.772186 4.748271 23 C 7.356620 5.202493 4.986721 14.370198 4.327775 24 C 2.446589 6.672710 8.631286 5.392572 5.466033 25 C 6.412096 1.323881 1.352939 11.754702 4.038000 26 C 3.732188 7.880280 9.758212 4.832391 6.767381 27 C 2.822385 6.432213 8.561882 4.835151 5.497385 28 C 4.866615 8.728514 10.688935 3.509380 7.856287 29 C 4.206432 7.441874 9.605090 3.512156 6.788265 30 C 5.059974 8.535923 10.622180 2.592457 7.869067 31 C 6.455176 9.663355 11.766404 1.163035 9.183516 32 H 3.327502 4.929217 5.928090 10.926733 2.142094 33 H 2.953542 2.712287 4.211967 9.330930 2.162198 34 H 3.973502 3.297852 3.919330 10.965384 2.202718 35 H 2.756950 5.282490 7.045060 9.256719 2.813203 36 H 4.037644 5.454532 6.747544 11.012160 2.760223 37 H 3.260165 6.373503 7.828252 10.151667 3.496611 38 H 3.737456 1.954484 4.043844 9.561791 1.929022 39 H 5.191937 3.529782 4.784932 11.344982 2.702396 40 H 7.569072 5.850890 5.236992 14.979456 4.725561 41 H 7.516987 5.197808 5.490195 13.818173 4.710259 42 H 6.364518 3.226779 2.151805 12.886808 3.901785 43 H 3.356844 7.249116 8.657741 7.743198 5.761926 44 H 7.130091 2.102444 2.147869 11.945202 4.873142 45 H 4.091345 8.317752 10.046594 5.636956 7.075440 46 H 2.442571 5.653328 7.839124 5.658782 4.695883 47 H 5.834824 9.696329 11.598049 3.486759 8.845916 48 H 4.840876 7.556606 9.770906 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070398 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857402 4.481197 17 C 3.548293 3.643927 1.395742 3.599734 4.883347 18 C 3.663323 4.366456 5.851269 4.278194 2.216632 19 C 4.447793 4.372079 2.449344 4.878697 5.821726 20 C 4.728291 4.801093 2.439602 4.668656 6.142820 21 C 4.798992 2.525110 3.396481 5.990206 5.385980 22 C 3.912637 4.480876 6.144158 4.781255 2.437299 23 C 5.069866 5.070174 2.796202 5.196095 6.514633 24 C 4.919870 5.476755 6.968532 5.316930 3.575894 25 C 5.569039 3.462953 4.003260 6.466710 6.132155 26 C 6.151221 6.637874 8.276398 6.580006 4.721822 27 C 5.188897 5.691315 6.947885 5.362847 4.108232 28 C 7.339023 7.754958 9.366529 7.651565 5.968501 29 C 6.549912 6.958970 8.211051 6.628835 5.493885 30 C 7.514187 7.898418 9.341684 7.676714 6.294983 31 C 8.887420 9.217854 10.634229 8.980399 7.705776 32 H 1.095419 2.817412 2.626800 2.158375 2.115038 33 H 2.845577 1.092680 3.454621 4.174949 2.608766 34 H 2.741322 1.088989 2.867490 4.219674 3.047594 35 H 2.160253 4.170834 3.536673 1.090859 2.731278 36 H 2.169542 4.237673 2.698745 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223115 2.412243 2.710997 3.772947 3.728035 39 H 3.724199 3.888080 2.128570 3.580772 4.896375 40 H 5.168283 5.049474 3.426655 5.672219 6.472993 41 H 5.608805 5.716212 3.426368 5.364927 6.998280 42 H 4.959784 2.864006 3.700773 6.235155 5.545711 43 H 4.950125 5.342589 7.142236 5.831390 3.498588 44 H 6.420091 4.445600 4.796297 7.180837 6.979217 45 H 6.339380 6.839610 8.562702 6.878888 4.850330 46 H 4.528515 5.065649 6.081798 4.610896 3.695183 47 H 8.283091 8.673869 10.361674 8.624014 6.869064 48 H 7.013767 7.379130 8.447629 6.965320 6.127486 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746612 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090463 2.427455 0.000000 21 C 3.414276 4.105996 6.802412 4.128212 4.726015 22 C 6.631154 7.236345 1.373161 7.992095 8.513369 23 C 2.370899 2.388446 8.605164 1.388952 1.388003 24 C 7.862445 7.702593 1.467792 9.215984 9.078864 25 C 4.579974 4.102869 7.257716 5.179122 4.750256 26 C 9.090138 9.070491 2.508881 10.458043 10.443120 27 C 8.026736 7.446683 2.476205 9.327946 8.824145 28 C 10.272501 10.047956 3.777796 11.631082 11.431685 29 C 9.340705 8.603739 3.756219 10.622170 9.967680 30 C 10.389080 9.843688 4.267622 11.710033 11.220756 31 C 11.727422 11.051837 5.697013 13.031866 12.416597 32 H 2.753922 3.832460 4.316582 3.980421 4.803243 33 H 4.122447 4.470817 3.570084 5.448030 5.721977 34 H 2.914795 4.173431 4.657466 4.199273 5.170898 35 H 4.579862 3.813012 4.066255 5.604471 4.979499 36 H 3.405858 2.965026 5.338908 4.190259 3.825060 37 H 4.581053 4.600170 4.332204 5.546784 5.559260 38 H 3.984461 2.885445 4.845003 5.035190 4.196736 39 H 3.352777 1.084464 6.519207 3.869825 2.151562 40 H 2.154554 3.869190 8.635766 1.083780 3.413403 41 H 3.845090 2.167367 8.854895 3.402778 1.084561 42 H 3.316704 4.598904 7.064408 3.955761 5.098705 43 H 7.547695 8.272075 2.218151 8.899715 9.537159 44 H 5.461513 4.629232 7.980416 5.938700 5.163165 45 H 9.233671 9.480852 2.741202 10.605508 10.828772 46 H 7.242457 6.469289 2.659850 8.498604 7.836136 47 H 11.216975 11.087231 4.657331 12.584787 12.469894 48 H 9.665546 8.670949 4.626316 10.889433 9.998781 21 22 23 24 25 21 C 0.000000 22 C 6.825200 0.000000 23 C 4.713793 8.820789 0.000000 24 C 7.807836 2.538197 9.735808 0.000000 25 C 2.086456 7.638344 5.231833 7.962353 0.000000 26 C 8.910494 3.036306 11.050021 1.402751 9.138009 27 C 7.909291 3.766190 9.655553 1.402996 7.705311 28 C 9.945657 4.417375 12.136945 2.424393 9.959380 29 C 9.056402 4.950164 10.877016 2.424381 8.658294 30 C 10.014941 5.216382 12.062682 2.800119 9.744597 31 C 11.244008 6.622185 13.321774 4.229540 10.822200 32 H 4.794935 4.236351 4.838299 5.688421 5.922339 33 H 3.253466 3.760969 6.105837 4.568839 3.887184 34 H 2.649699 4.450344 5.155366 5.915371 4.131559 35 H 6.296462 4.862253 5.744750 4.853034 6.445231 36 H 5.965826 5.804165 4.341036 6.371069 6.410202 37 H 6.875440 4.703473 5.955920 5.380507 7.494786 38 H 3.677338 5.577233 5.089503 5.509241 3.140622 39 H 4.578562 7.200842 3.377344 7.303200 4.141997 40 H 4.608511 8.508615 2.163202 9.947125 5.903395 41 H 5.545261 9.382666 2.145224 9.744570 5.239339 42 H 1.080819 6.883930 4.799563 8.189698 3.146438 43 H 7.554115 1.081048 9.791567 2.946813 8.431156 44 H 3.131292 8.474002 5.779878 8.548397 1.081036 45 H 9.104872 2.747005 11.315086 2.163252 9.557739 46 H 7.242839 4.021118 8.730744 2.146167 6.928793 47 H 10.834949 5.085872 13.139138 3.409993 10.907886 48 H 9.348600 5.891269 11.011175 3.410030 8.717567 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386427 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504465 8.383431 33 H 5.683099 4.819732 6.764257 6.054492 6.927072 34 H 6.965069 6.346861 8.177137 7.655793 8.485109 35 H 6.172744 4.650593 7.109589 5.830328 6.966610 36 H 7.656133 6.331355 8.708020 7.563900 8.671663 37 H 6.517131 5.586016 7.614817 6.830791 7.755663 38 H 6.852648 5.113927 7.689441 6.183322 7.402086 39 H 8.698089 6.868179 9.566562 7.931488 9.229655 40 H 11.132531 10.166394 12.354925 11.488467 12.522094 41 H 11.131431 9.359377 12.045110 10.421796 11.726101 42 H 9.227361 8.454268 10.345811 9.660449 10.545978 43 H 2.935378 4.308824 4.267098 5.311029 5.297221 44 H 9.726256 8.140556 10.438715 8.973574 10.097045 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876503 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876148 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238334 3.318476 0.000000 34 H 9.845507 2.588698 1.779431 0.000000 35 H 8.206771 3.061839 4.255805 4.713274 0.000000 36 H 9.946408 2.506726 4.733742 4.533274 1.776454 37 H 9.063137 2.488743 4.898480 4.857327 1.774752 38 H 8.563006 4.032642 2.547378 3.469927 3.467149 39 H 10.368898 4.279431 4.505829 4.629356 3.472635 40 H 13.870781 4.519244 6.127351 4.671389 6.490549 41 H 12.856733 5.778095 6.575077 6.176297 5.531647 42 H 11.823661 4.719353 3.650929 2.549128 6.701421 43 H 6.632353 5.176367 4.580358 5.216335 5.924731 44 H 11.079075 6.855833 4.775704 5.182992 7.043036 45 H 4.584757 6.848557 5.916234 7.000622 6.630362 46 H 4.602418 5.546939 4.307110 5.827726 3.809049 47 H 2.670549 8.961742 7.668939 9.029361 8.125013 48 H 2.672844 8.031241 6.531328 8.177527 6.058453 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964556 4.810605 0.000000 39 H 3.081169 4.634551 2.417978 0.000000 40 H 5.014515 6.217108 6.009888 4.953523 0.000000 41 H 4.478888 6.250606 4.754103 2.505922 4.300761 42 H 6.201187 7.013106 4.499981 5.239769 4.198416 43 H 6.851312 5.681478 6.554680 8.256413 9.349847 44 H 7.084246 8.241195 3.660985 4.503362 6.693405 45 H 7.965655 6.714240 7.399022 9.219559 11.192495 46 H 5.501212 4.985428 4.180654 5.836443 9.387943 47 H 9.694058 8.522978 8.729768 10.630685 13.272376 48 H 7.810836 7.252987 6.257833 7.893436 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425169 7.546628 0.000000 44 H 5.448617 4.162932 9.269445 0.000000 45 H 11.588282 9.300097 2.293870 10.228272 0.000000 46 H 8.327669 7.851347 4.769605 7.336184 4.296035 47 H 13.103423 11.190421 4.728486 11.396015 2.463269 48 H 10.347343 10.043498 6.330161 8.910774 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489711 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864028 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832449174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8288840990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000048 -0.000000316 2 9 0.000000092 -0.000000019 0.000000105 3 9 -0.000000258 0.000000873 0.000000487 4 8 -0.000000026 0.000000287 0.000000234 5 7 0.000000271 0.000000129 0.000000851 6 7 -0.000000260 -0.000000075 -0.000000305 7 7 -0.000000115 -0.000000333 0.000000365 8 7 -0.000000010 -0.000000351 0.000000738 9 7 -0.000000177 -0.000000483 -0.000000551 10 6 -0.000000130 0.000000104 0.000000120 11 6 -0.000000125 0.000000030 -0.000000162 12 6 0.000000234 -0.000000188 0.000000296 13 6 -0.000000153 0.000000352 0.000000200 14 6 -0.000000302 0.000000224 -0.000000467 15 6 0.000000227 -0.000000732 -0.000000456 16 6 0.000000104 0.000000277 0.000000163 17 6 -0.000000063 0.000000603 0.000000466 18 6 -0.000000154 -0.000000318 -0.000000525 19 6 0.000000022 0.000000402 0.000000420 20 6 -0.000000176 0.000000832 0.000000331 21 6 0.000000561 0.000000188 0.000000801 22 6 0.000000213 -0.000001059 -0.000000393 23 6 -0.000000213 0.000000679 0.000000414 24 6 0.000000082 -0.000000336 -0.000000354 25 6 0.000000702 0.000001037 0.000001449 26 6 0.000000172 -0.000000853 -0.000000627 27 6 -0.000000187 -0.000000015 -0.000000391 28 6 0.000000006 -0.000000685 -0.000000551 29 6 -0.000000138 -0.000000220 -0.000000531 30 6 -0.000000057 -0.000000496 -0.000000419 31 6 0.000000244 -0.000000319 -0.000000743 32 1 -0.000000034 -0.000000031 -0.000000230 33 1 0.000000232 -0.000000245 0.000000239 34 1 0.000000257 -0.000000199 0.000000217 35 1 -0.000000361 0.000000285 -0.000000363 36 1 -0.000000327 0.000000382 -0.000000329 37 1 -0.000000349 0.000000136 -0.000000623 38 1 -0.000000044 0.000000342 0.000000267 39 1 -0.000000241 0.000000719 0.000000260 40 1 -0.000000026 0.000000329 0.000000349 41 1 -0.000000324 0.000001036 0.000000419 42 1 0.000000462 -0.000000077 0.000000676 43 1 0.000000262 -0.000000900 -0.000000479 44 1 0.000000268 0.000000472 0.000001066 45 1 0.000000109 -0.000000919 -0.000000688 46 1 -0.000000135 -0.000000049 -0.000000298 47 1 0.000000100 -0.000000872 -0.000000739 48 1 -0.000000149 0.000000008 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000085 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 DE= 7.91D-11 DEPred=-2.98D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00319 0.00363 0.00537 0.00591 Eigenvalues --- 0.00844 0.00999 0.01289 0.01385 0.01511 Eigenvalues --- 0.01814 0.01855 0.01876 0.02044 0.02061 Eigenvalues --- 0.02122 0.02130 0.02162 0.02167 0.02170 Eigenvalues --- 0.02180 0.02196 0.02198 0.02205 0.02223 Eigenvalues --- 0.02243 0.02245 0.02253 0.02264 0.02315 Eigenvalues --- 0.02444 0.02497 0.02511 0.02798 0.03968 Eigenvalues --- 0.04209 0.04873 0.05081 0.05375 0.05619 Eigenvalues --- 0.05668 0.05706 0.05928 0.06424 0.06626 Eigenvalues --- 0.07367 0.07936 0.08292 0.09233 0.12537 Eigenvalues --- 0.14628 0.15324 0.15755 0.15916 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16080 0.16192 0.16744 0.17154 Eigenvalues --- 0.17262 0.19284 0.20345 0.22019 0.22253 Eigenvalues --- 0.22650 0.22780 0.23364 0.23856 0.24048 Eigenvalues --- 0.24460 0.24546 0.24806 0.24986 0.25043 Eigenvalues --- 0.25155 0.25311 0.25859 0.26269 0.27625 Eigenvalues --- 0.27762 0.28907 0.29640 0.30757 0.31715 Eigenvalues --- 0.32895 0.33005 0.34219 0.34443 0.34449 Eigenvalues --- 0.34550 0.34568 0.34763 0.34828 0.35333 Eigenvalues --- 0.35343 0.35350 0.35459 0.35475 0.35521 Eigenvalues --- 0.35640 0.35895 0.35941 0.36036 0.36183 Eigenvalues --- 0.36993 0.41195 0.41589 0.42414 0.42794 Eigenvalues --- 0.43344 0.44689 0.44761 0.45338 0.46101 Eigenvalues --- 0.46461 0.46984 0.47094 0.47413 0.47656 Eigenvalues --- 0.48118 0.49155 0.49534 0.50654 0.52261 Eigenvalues --- 0.53166 0.53685 0.54817 0.56266 0.60651 Eigenvalues --- 0.64663 0.66232 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.73913049D-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= 1.65869756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 -0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00144 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07232 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D2 -3.11969 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00001 -0.00001 -2.84074 D6 -0.75671 -0.00000 0.00000 -0.00001 -0.00001 -0.75672 D7 1.35659 -0.00000 0.00000 -0.00001 -0.00001 1.35658 D8 3.00336 0.00000 0.00000 0.00001 0.00001 3.00337 D9 0.01532 0.00000 0.00000 0.00001 0.00001 0.01533 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 -0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00406 D21 3.12029 0.00000 0.00000 -0.00000 -0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00339 -0.00000 0.00000 -0.00001 -0.00001 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00001 -0.00001 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91269 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00001 -0.00001 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22160 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19236 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93743 0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24456 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83596 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21378 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 -0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97745 -0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 -0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98061 -0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 -0.00000 -0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88759 -0.00000 0.00000 -0.00002 -0.00002 1.88757 D64 -1.23548 -0.00000 0.00000 -0.00001 -0.00001 -1.23549 D65 -2.23419 -0.00000 0.00000 -0.00002 -0.00002 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-0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00001 -0.00001 0.00380 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12844 -0.00000 0.00000 -0.00001 -0.00001 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95728 0.00000 0.00000 0.00007 0.00007 -2.95721 D90 0.18730 0.00000 0.00000 0.00007 0.00007 0.18737 D91 0.20189 0.00000 0.00000 0.00007 0.00007 0.20197 D92 -2.93671 0.00000 0.00000 0.00007 0.00007 -2.93664 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12288 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.016540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621708 2 9 0 -3.554164 -0.958762 1.771970 3 9 0 -6.963784 -0.889618 -1.441928 4 8 0 -0.771346 0.245910 -1.229455 5 7 0 -2.101965 1.983029 0.745696 6 7 0 1.547137 -1.082993 0.259977 7 7 0 -1.827007 2.687793 -0.372887 8 7 0 -3.686365 3.488530 0.624275 9 7 0 8.584633 0.992334 -1.721467 10 6 0 -1.491788 -0.228674 -0.118118 11 6 0 -0.879069 -1.600217 0.290949 12 6 0 -1.349057 0.787613 1.042876 13 6 0 -2.971508 -0.419824 -0.464533 14 6 0 -0.803574 -2.548629 -0.906783 15 6 0 0.480109 -1.430933 0.907699 16 6 0 -3.931949 -0.771246 0.483799 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643291 -0.980272 1.083771 19 6 0 -5.275576 -0.934678 0.187757 20 6 0 -4.761711 -0.391413 -2.121647 21 6 0 -3.218920 2.462678 1.314808 22 6 0 2.395879 -1.261435 2.404871 23 6 0 -5.668770 -0.737682 -1.129733 24 6 0 3.928007 -0.574165 0.501538 25 6 0 -2.805262 3.579436 -0.398387 26 6 0 5.127243 -0.656776 1.224530 27 6 0 3.959572 -0.086088 -0.813446 28 6 0 6.326040 -0.253777 0.657969 29 6 0 5.153740 0.318140 -1.390285 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653823 -1.243924 32 1 0 -1.545340 -2.022940 1.050772 33 1 0 -0.293424 1.048737 1.149653 34 1 0 -1.717342 0.385041 1.985318 35 1 0 -0.124131 -2.144609 -1.658512 36 1 0 -1.791737 -2.677207 -1.356487 37 1 0 -0.434537 -3.527918 -0.590875 38 1 0 -0.965735 1.199979 -1.302746 39 1 0 -2.690568 0.027767 -2.526461 40 1 0 -5.988685 -1.203341 0.958390 41 1 0 -5.104450 -0.247471 -3.140510 42 1 0 -3.640785 2.041832 2.216522 43 1 0 3.077528 -1.238518 3.243618 44 1 0 -2.874530 4.321615 -1.181337 45 1 0 5.129667 -1.051986 2.235711 46 1 0 3.029791 -0.028336 -1.369642 47 1 0 7.251794 -0.321662 1.220377 48 1 0 5.173430 0.698145 -2.406805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998686 3.437478 6.055995 2.947770 0.000000 6 N 2.562567 5.322107 8.681569 3.059371 4.790862 7 N 5.881579 4.569557 6.350370 2.794802 1.350378 8 N 7.089616 4.594898 5.846268 4.737957 2.188973 9 N 9.349291 12.781286 15.664391 9.398594 11.012345 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813387 12 C 3.595798 2.905839 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995240 15 C 1.751119 4.152742 7.824660 2.990881 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235586 9.933945 4.302823 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575355 21 C 5.875432 3.468089 5.732494 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050914 5.788783 23 C 7.489450 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599000 11.068319 5.074720 6.554344 25 C 7.021853 5.085916 6.193119 3.992478 2.086161 26 C 4.709569 8.703891 12.383745 6.452150 7.710986 27 C 4.964232 7.993883 10.970886 4.760764 6.591995 28 C 6.083332 9.967770 13.469717 7.361042 8.720221 29 C 6.283834 9.351894 12.177673 5.927709 7.744645 30 C 6.763164 10.262513 13.379632 7.139471 8.738376 31 C 8.188650 11.647215 14.626433 8.360954 9.972904 32 H 2.800027 2.384948 6.071039 3.308501 4.055945 33 H 3.263175 3.879402 7.413988 2.555992 2.075309 34 H 3.271467 2.285878 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980759 5.472919 3.098701 5.121837 37 H 3.893428 4.681417 7.093376 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326633 3.857008 40 H 6.952594 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393760 42 H 5.761691 3.034583 5.746301 4.830504 2.129496 43 H 2.451893 6.798776 11.086208 6.084878 6.591292 44 H 7.968120 6.088211 6.629243 4.586618 3.127186 45 H 4.444327 8.696705 12.641319 6.965190 7.982980 46 H 4.883530 7.354175 10.030881 3.813595 5.903826 47 H 6.790837 10.838768 14.473877 8.408008 9.645193 48 H 7.106841 9.817250 12.278596 6.077091 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099430 0.000000 8 N 6.958526 2.256708 0.000000 9 N 7.599964 10.634636 12.740130 0.000000 10 C 3.179290 2.946702 4.380060 10.275984 0.000000 11 C 2.480918 4.441429 5.821286 10.016626 1.556886 12 C 3.535539 2.417334 3.596275 10.313181 1.549554 13 C 4.624160 3.312939 4.119679 11.709759 1.531703 14 C 3.005870 5.362142 6.863083 10.066805 2.545157 15 C 1.295822 4.891481 6.452980 8.858219 2.527075 16 C 5.492510 4.138798 4.269162 12.831143 2.571201 17 C 5.436371 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761822 6.860034 4.371307 19 C 6.824707 5.032818 4.720267 14.123169 3.861225 20 C 6.778788 4.599147 4.873440 13.423851 3.838359 21 C 6.033221 2.199185 1.322011 12.276186 3.504231 22 C 2.313607 6.414445 7.919999 7.772182 4.748266 23 C 7.356619 5.202484 4.986717 14.370198 4.327774 24 C 2.446590 6.672719 8.631294 5.392572 5.466033 25 C 6.412103 1.323881 1.352939 11.754716 4.038002 26 C 3.732183 7.880322 9.758257 4.832391 6.767389 27 C 2.822392 6.432185 8.561852 4.835151 5.497376 28 C 4.866612 8.728554 10.688978 3.509380 7.856295 29 C 4.206439 7.441853 9.605066 3.512157 6.788259 30 C 5.059976 8.535936 10.622192 2.592457 7.869069 31 C 6.455178 9.663370 11.766418 1.163035 9.183519 32 H 3.327502 4.929214 5.928085 10.926735 2.142094 33 H 2.953550 2.712289 4.211967 9.330938 2.162198 34 H 3.973506 3.297852 3.919329 10.965389 2.202718 35 H 2.756948 5.282492 7.045062 9.256724 2.813202 36 H 4.037642 5.454534 6.747544 11.012166 2.760225 37 H 3.260159 6.373504 7.828252 10.151667 3.496611 38 H 3.737458 1.954486 4.043848 9.561798 1.929021 39 H 5.191932 3.529781 4.784938 11.344979 2.702396 40 H 7.569073 5.850879 5.236980 14.979460 4.725561 41 H 7.516982 5.197802 5.490199 13.818169 4.710258 42 H 6.364521 3.226778 2.151805 12.886817 3.901785 43 H 3.356844 7.249102 8.657725 7.743189 5.761919 44 H 7.130099 2.102444 2.147869 11.945219 4.873144 45 H 4.091334 8.317815 10.046663 5.636958 7.075452 46 H 2.442585 5.653261 7.839057 5.658782 4.695863 47 H 5.834819 9.696388 11.598114 3.486759 8.845929 48 H 4.840886 7.556562 9.770858 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502133 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643928 1.395742 3.599732 4.883345 18 C 3.663322 4.366456 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798991 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919870 5.476759 6.968531 5.316929 3.575894 25 C 5.569041 3.462954 4.003260 6.466715 6.132155 26 C 6.151215 6.637901 8.276404 6.579984 4.721817 27 C 5.188904 5.691294 6.947877 5.362870 4.108237 28 C 7.339019 7.754983 9.366535 7.651548 5.968498 29 C 6.549919 6.958954 8.211045 6.628856 5.493889 30 C 7.514188 7.898424 9.341685 7.676716 6.294983 31 C 8.887422 9.217861 10.634231 8.980402 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170835 3.536669 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864005 3.700775 6.235152 5.545708 43 H 4.950125 5.342577 7.142232 5.831395 3.498589 44 H 6.420093 4.445600 4.796296 7.180842 6.979218 45 H 6.339367 6.839653 8.562709 6.878849 4.850320 46 H 4.528528 5.065602 6.081782 4.610944 3.695192 47 H 8.283085 8.673906 10.361683 8.623987 6.869059 48 H 7.013779 7.379101 8.447620 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.106001 6.802412 4.128209 4.726019 22 C 6.631155 7.236340 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579969 4.102873 7.257718 5.179116 4.750258 26 C 9.090146 9.070491 2.508880 10.458049 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272509 10.047956 3.777795 11.631089 11.431685 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697013 13.031868 12.416594 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570086 5.448030 5.721977 34 H 2.914797 4.173434 4.657466 4.199276 5.170901 35 H 4.579858 3.813006 4.066255 5.604465 4.979491 36 H 3.405855 2.965027 5.338907 4.190254 3.825058 37 H 4.581053 4.600169 4.332202 5.546784 5.559259 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598910 7.064407 3.955761 5.098712 43 H 7.547695 8.272069 2.218150 8.899717 9.537154 44 H 5.461506 4.629234 7.980418 5.938692 5.163164 45 H 9.233682 9.480852 2.741199 10.605516 10.828771 46 H 7.242443 6.469274 2.659850 8.498593 7.836124 47 H 11.216987 11.087234 4.657331 12.584797 12.469896 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713794 8.820789 0.000000 24 C 7.807842 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231831 7.962360 0.000000 26 C 8.910533 3.036309 11.050023 1.402751 9.138052 27 C 7.909262 3.766184 9.655547 1.402996 7.705279 28 C 9.945694 4.417375 12.136948 2.424393 9.959422 29 C 9.056380 4.950158 10.877011 2.424381 8.658270 30 C 10.014950 5.216378 12.062681 2.800118 9.744609 31 C 11.244018 6.622181 13.321774 4.229539 10.822214 32 H 4.794930 4.236352 4.838302 5.688421 5.922338 33 H 3.253465 3.760959 6.105836 4.568844 3.887184 34 H 2.649698 4.450337 5.155369 5.915374 4.131559 35 H 6.296463 4.862256 5.744743 4.853033 6.445236 36 H 5.965827 5.804167 4.341032 6.371068 6.410209 37 H 6.875439 4.703478 5.955919 5.380503 7.494789 38 H 3.677342 5.577225 5.089499 5.509242 3.140628 39 H 4.578569 7.200835 3.377344 7.303193 4.142005 40 H 4.608506 8.508619 2.163202 9.947128 5.903387 41 H 5.545268 9.382661 2.145225 9.744564 5.239344 42 H 1.080819 6.883920 4.799567 8.189702 3.146438 43 H 7.554099 1.081048 9.791566 2.946809 8.431139 44 H 3.131292 8.473992 5.779873 8.548406 1.081036 45 H 9.104935 2.747013 11.315089 2.163252 9.557806 46 H 7.242777 4.021111 8.730733 2.146168 6.928723 47 H 10.835005 5.085874 13.139143 3.409993 10.907949 48 H 9.348557 5.891262 11.011167 3.410030 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683134 4.819705 6.764288 6.054473 6.927079 34 H 6.965094 6.346842 8.177159 7.655779 8.485113 35 H 6.172723 4.650621 7.109573 5.830352 6.966614 36 H 7.656114 6.331378 8.708005 7.563921 8.671665 37 H 6.517097 5.586047 7.614789 6.830817 7.755661 38 H 6.852668 5.113906 7.689460 6.183307 7.402090 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132539 10.166389 12.354933 11.488464 12.522097 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227397 8.454240 10.345845 9.660426 10.545985 43 H 2.935383 4.308812 4.267098 5.311017 5.297213 44 H 9.726302 8.140525 10.438761 8.973549 10.097059 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238342 3.318474 0.000000 34 H 9.845512 2.588693 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713274 0.000000 36 H 9.946412 2.506726 4.733744 4.533272 1.776454 37 H 9.063136 2.488744 4.898481 4.857325 1.774752 38 H 8.563011 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279432 4.505828 4.629359 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490544 41 H 12.856729 5.778097 6.575076 6.176301 5.531639 42 H 11.823669 4.719347 3.650928 2.549126 6.701420 43 H 6.632344 5.176369 4.580342 5.216324 5.924736 44 H 11.079091 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848543 5.916288 7.000663 6.630324 46 H 4.602419 5.546952 4.307051 5.827685 3.809105 47 H 2.670549 8.961734 7.668984 9.029395 8.124987 48 H 2.672845 8.031252 6.531293 8.177501 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239776 4.198413 43 H 6.851316 5.681487 6.554668 8.256404 9.349851 44 H 7.084252 8.241200 3.660990 4.503369 6.693395 45 H 7.965618 6.714179 7.399051 9.219556 11.192506 46 H 5.501256 4.985491 4.180606 5.836427 9.387933 47 H 9.694033 8.522934 8.729796 10.630685 13.272388 48 H 7.810872 7.253034 6.257805 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448619 4.162932 9.269428 0.000000 45 H 11.588277 9.300156 2.293893 10.228342 0.000000 46 H 8.327657 7.851290 4.769590 7.336112 4.296035 47 H 13.103421 11.190473 4.728491 11.396082 2.463271 48 H 10.347334 10.043457 6.330145 8.910722 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839512964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295903911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000001 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2297 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2214 2145. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000246 -0.000001169 -0.000000501 2 9 0.000000074 -0.000000037 0.000000144 3 9 -0.000000207 0.000000868 0.000000508 4 8 -0.000000105 0.000000326 0.000000098 5 7 0.000000224 -0.000000034 0.000000499 6 7 -0.000000004 -0.000000503 -0.000000391 7 7 0.000000592 0.000000660 0.000001045 8 7 0.000000786 0.000000641 0.000001364 9 7 -0.000000076 -0.000000435 -0.000000609 10 6 -0.000000031 0.000000090 0.000000130 11 6 -0.000000117 0.000000059 -0.000000247 12 6 0.000000101 -0.000000027 0.000000267 13 6 -0.000000049 0.000000355 0.000000147 14 6 -0.000000265 0.000000211 -0.000000362 15 6 -0.000000106 0.000000277 -0.000000193 16 6 -0.000000046 0.000000214 0.000000296 17 6 -0.000000166 0.000000624 0.000000296 18 6 0.000000066 -0.000000659 -0.000000498 19 6 -0.000000017 0.000000415 0.000000356 20 6 -0.000000252 0.000000801 0.000000403 21 6 0.000000183 -0.000000185 0.000000656 22 6 0.000000061 -0.000000213 -0.000000321 23 6 -0.000000133 0.000000715 0.000000370 24 6 0.000000038 -0.000000485 -0.000000480 25 6 -0.000000254 -0.000000276 0.000000475 26 6 0.000000074 -0.000000694 -0.000000586 27 6 -0.000000100 -0.000000198 -0.000000389 28 6 0.000000035 -0.000000678 -0.000000621 29 6 -0.000000062 -0.000000202 -0.000000378 30 6 -0.000000025 -0.000000433 -0.000000590 31 6 -0.000000057 -0.000000445 -0.000000581 32 1 -0.000000070 -0.000000100 -0.000000243 33 1 0.000000208 -0.000000196 0.000000227 34 1 0.000000229 -0.000000241 0.000000263 35 1 -0.000000329 0.000000326 -0.000000383 36 1 -0.000000352 0.000000415 -0.000000315 37 1 -0.000000362 0.000000156 -0.000000622 38 1 -0.000000023 0.000000284 0.000000341 39 1 -0.000000219 0.000000701 0.000000275 40 1 -0.000000008 0.000000329 0.000000346 41 1 -0.000000309 0.000001033 0.000000454 42 1 0.000000379 -0.000000115 0.000000770 43 1 0.000000205 -0.000000842 -0.000000506 44 1 0.000000302 0.000000472 0.000001126 45 1 0.000000120 -0.000000873 -0.000000670 46 1 -0.000000125 -0.000000047 -0.000000287 47 1 0.000000106 -0.000000860 -0.000000730 48 1 -0.000000158 -0.000000026 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000438 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 0.000000068 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 29 DE= -4.77D-11 DEPred=-4.02D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00333 0.00368 0.00535 0.00582 Eigenvalues --- 0.00839 0.00999 0.01314 0.01381 0.01510 Eigenvalues --- 0.01814 0.01875 0.01882 0.02043 0.02061 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02170 Eigenvalues --- 0.02180 0.02196 0.02204 0.02207 0.02223 Eigenvalues --- 0.02243 0.02252 0.02254 0.02267 0.02424 Eigenvalues --- 0.02485 0.02495 0.02517 0.02798 0.03980 Eigenvalues --- 0.04243 0.04879 0.05093 0.05399 0.05621 Eigenvalues --- 0.05670 0.05707 0.05934 0.06423 0.06647 Eigenvalues --- 0.07367 0.07927 0.08301 0.09233 0.12540 Eigenvalues --- 0.14639 0.15385 0.15781 0.15915 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16082 0.16191 0.16765 0.17142 Eigenvalues --- 0.17301 0.19290 0.20354 0.22029 0.22262 Eigenvalues --- 0.22667 0.22797 0.23373 0.23886 0.24062 Eigenvalues --- 0.24480 0.24561 0.24808 0.24983 0.25040 Eigenvalues --- 0.25155 0.25304 0.25861 0.26270 0.27633 Eigenvalues --- 0.27762 0.28919 0.29639 0.30788 0.31726 Eigenvalues --- 0.32933 0.33026 0.34224 0.34445 0.34449 Eigenvalues --- 0.34553 0.34577 0.34764 0.34828 0.35340 Eigenvalues --- 0.35342 0.35353 0.35459 0.35475 0.35524 Eigenvalues --- 0.35649 0.35894 0.35948 0.36031 0.36188 Eigenvalues --- 0.37022 0.41190 0.41581 0.42407 0.42797 Eigenvalues --- 0.43362 0.44746 0.44748 0.45375 0.46085 Eigenvalues --- 0.46462 0.47002 0.47163 0.47428 0.47660 Eigenvalues --- 0.48174 0.49134 0.49555 0.50778 0.52285 Eigenvalues --- 0.53167 0.53703 0.54830 0.56267 0.60653 Eigenvalues --- 0.64726 0.66347 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.52795964D-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: 0.63417 0.36583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 -0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 -0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 -0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 0.00000 -0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A13 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 -0.00000 0.00000 -0.00000 1.91802 A15 1.93896 0.00000 -0.00000 0.00000 0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 -0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 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0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 -0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 -0.00000 0.00000 1.92215 A58 2.11054 0.00000 -0.00000 0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 0.00000 2.12650 A64 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 -0.00000 0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 -0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 0.00000 2.09832 A71 2.07682 0.00000 -0.00000 0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 0.00000 2.10687 A73 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-3.13815 D115 3.13985 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.497710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671848 2.621703 2 9 0 -3.554165 -0.958769 1.771967 3 9 0 -6.963784 -0.889610 -1.441931 4 8 0 -0.771346 0.245913 -1.229453 5 7 0 -2.101964 1.983027 0.745703 6 7 0 1.547137 -1.082997 0.259974 7 7 0 -1.827004 2.687794 -0.372877 8 7 0 -3.686363 3.488530 0.624287 9 7 0 8.584632 0.992333 -1.721470 10 6 0 -1.491788 -0.228674 -0.118118 11 6 0 -0.879070 -1.600219 0.290945 12 6 0 -1.349057 0.787609 1.042879 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803574 -2.548627 -0.906789 15 6 0 0.480109 -1.430937 0.907696 16 6 0 -3.931949 -0.771248 0.483797 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643291 -0.980275 1.083770 19 6 0 -5.275577 -0.934678 0.187753 20 6 0 -4.761710 -0.391403 -2.121648 21 6 0 -3.218919 2.462675 1.314816 22 6 0 2.395878 -1.261436 2.404870 23 6 0 -5.668770 -0.737676 -1.129736 24 6 0 3.928007 -0.574166 0.501537 25 6 0 -2.805262 3.579435 -0.398377 26 6 0 5.127239 -0.656746 1.224540 27 6 0 3.959576 -0.086120 -0.813458 28 6 0 6.326034 -0.253746 0.657978 29 6 0 5.153744 0.318108 -1.390298 30 6 0 6.345013 0.238218 -0.655518 31 6 0 7.579638 0.653822 -1.243926 32 1 0 -1.545340 -2.022943 1.050767 33 1 0 -0.293424 1.048732 1.149658 34 1 0 -1.717343 0.385034 1.985320 35 1 0 -0.124131 -2.144605 -1.658517 36 1 0 -1.791737 -2.677203 -1.356494 37 1 0 -0.434539 -3.527917 -0.590884 38 1 0 -0.965735 1.199983 -1.302741 39 1 0 -2.690567 0.027776 -2.526459 40 1 0 -5.988685 -1.203343 0.958386 41 1 0 -5.104449 -0.247457 -3.140511 42 1 0 -3.640784 2.041827 2.216529 43 1 0 3.077525 -1.238519 3.243618 44 1 0 -2.874529 4.321617 -1.181325 45 1 0 5.129659 -1.051929 2.235732 46 1 0 3.029799 -0.028391 -1.369663 47 1 0 7.251786 -0.321606 1.220396 48 1 0 5.173437 0.698089 -2.406827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947770 0.000000 6 N 2.562566 5.322108 8.681570 3.059373 4.790864 7 N 5.881581 4.569559 6.350370 2.794802 1.350379 8 N 7.089619 4.594901 5.846269 4.737957 2.188973 9 N 9.349292 12.781287 15.664389 9.398593 11.012345 10 C 3.820458 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155614 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990882 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933945 4.302823 5.604721 19 C 6.536342 2.339566 2.346901 4.867274 4.346967 20 C 7.380441 4.115860 2.357828 4.138259 4.575354 21 C 5.875435 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788778 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599000 11.068318 5.074719 6.554342 25 C 7.021856 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993888 10.970887 4.760769 6.592012 28 C 6.083332 9.967767 13.469715 7.361037 8.720207 29 C 6.283835 9.351899 12.177673 5.927713 7.744660 30 C 6.763165 10.262514 13.379630 7.139470 8.738375 31 C 8.188651 11.647215 14.626431 8.360953 9.972904 32 H 2.800026 2.384948 6.071040 3.308501 4.055945 33 H 3.263177 3.879402 7.413987 2.555992 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957210 2.513476 5.170053 36 H 4.824477 3.980758 5.472920 3.098701 5.121837 37 H 3.893426 4.681416 7.093376 3.842266 5.910776 38 H 5.155368 4.562238 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761695 3.034587 5.746301 4.830504 2.129496 43 H 2.451893 6.798774 11.086207 6.084875 6.591286 44 H 7.968122 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965182 7.982952 46 H 4.883532 7.354184 10.030883 3.813608 5.903860 47 H 6.790837 10.838763 14.473874 8.408001 9.645170 48 H 7.106843 9.817256 12.278596 6.077098 8.032494 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599963 10.634635 12.740129 0.000000 10 C 3.179291 2.946703 4.380060 10.275983 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535541 2.417334 3.596275 10.313182 1.549554 13 C 4.624161 3.312940 4.119681 11.709758 1.531703 14 C 3.005870 5.362143 6.863085 10.066803 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831142 2.571201 17 C 5.436372 3.613945 4.437417 12.071053 2.543256 18 C 1.375043 5.963228 7.761821 6.860035 4.371306 19 C 6.824708 5.032819 4.720269 14.123168 3.861225 20 C 6.778789 4.599147 4.873440 13.423848 3.838359 21 C 6.033223 2.199185 1.322011 12.276186 3.504232 22 C 2.313607 6.414439 7.919994 7.772183 4.748264 23 C 7.356620 5.202485 4.986718 14.370196 4.327774 24 C 2.446590 6.672716 8.631291 5.392572 5.466033 25 C 6.412104 1.323881 1.352939 11.754716 4.038001 26 C 3.732185 7.880304 9.758237 4.832391 6.767384 27 C 2.822389 6.432202 8.561870 4.835151 5.497380 28 C 4.866613 8.728537 10.688960 3.509380 7.856291 29 C 4.206436 7.441868 9.605083 3.512157 6.788263 30 C 5.059975 8.535934 10.622190 2.592457 7.869069 31 C 6.455178 9.663368 11.766416 1.163035 9.183518 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953552 2.712289 4.211967 9.330939 2.162198 34 H 3.973508 3.297852 3.919329 10.965391 2.202718 35 H 2.756947 5.282493 7.045063 9.256721 2.813203 36 H 4.037641 5.454534 6.747545 11.012163 2.760225 37 H 3.260158 6.373504 7.828252 10.151666 3.496611 38 H 3.737460 1.954486 4.043848 9.561796 1.929021 39 H 5.191933 3.529781 4.784938 11.344976 2.702396 40 H 7.569074 5.850881 5.236983 14.979459 4.725561 41 H 7.516983 5.197802 5.490198 13.818166 4.710258 42 H 6.364524 3.226778 2.151805 12.886818 3.901786 43 H 3.356844 7.249095 8.657717 7.743192 5.761916 44 H 7.130100 2.102444 2.147869 11.945218 4.873143 45 H 4.091338 8.317785 10.046630 5.636957 7.075445 46 H 2.442580 5.653298 7.839094 5.658782 4.695873 47 H 5.834821 9.696362 11.598085 3.486759 8.845922 48 H 4.840882 7.556590 9.770888 3.491782 7.107904 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476759 6.968531 5.316929 3.575894 25 C 5.569040 3.462953 4.003258 6.466714 6.132154 26 C 6.151218 6.637889 8.276400 6.579994 4.721819 27 C 5.188901 5.691307 6.947880 5.362859 4.108235 28 C 7.339021 7.754973 9.366532 7.651555 5.968499 29 C 6.549916 6.958966 8.211047 6.628845 5.493887 30 C 7.514187 7.898424 9.341684 7.676714 6.294983 31 C 8.887421 9.217862 10.634229 8.980400 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580772 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979217 45 H 6.339372 6.839632 8.562704 6.878866 4.850324 46 H 4.528522 5.065629 6.081789 4.610921 3.695188 47 H 8.283087 8.673890 10.361678 8.623999 6.869061 48 H 7.013774 7.379120 8.447624 6.965338 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.106000 6.802411 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862446 7.702587 1.467792 9.215985 9.078859 25 C 4.579967 4.102869 7.257716 5.179114 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026733 7.446674 2.476205 9.327943 8.824137 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340704 8.603732 3.756219 10.622168 9.967673 30 C 10.389082 9.843683 4.267621 11.710034 11.220751 31 C 11.727424 11.051833 5.697013 13.031868 12.416592 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570084 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579858 3.813007 4.066255 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064407 3.955763 5.098712 43 H 7.547694 8.272067 2.218150 8.899715 9.537153 44 H 5.461506 4.629231 7.980416 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242450 6.469277 2.659850 8.498598 7.836126 47 H 11.216982 11.087230 4.657331 12.584793 12.469892 48 H 9.665542 8.670941 4.626316 10.889429 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807841 2.538196 9.735805 0.000000 25 C 2.086456 7.638330 5.231827 7.962359 0.000000 26 C 8.910515 3.036308 11.050021 1.402751 9.138033 27 C 7.909279 3.766186 9.655548 1.402996 7.705298 28 C 9.945678 4.417375 12.136945 2.424393 9.959405 29 C 9.056395 4.950160 10.877011 2.424381 8.658287 30 C 10.014950 5.216379 12.062679 2.800119 9.744608 31 C 11.244018 6.622182 13.321772 4.229539 10.822214 32 H 4.794931 4.236352 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568844 3.887185 34 H 2.649697 4.450334 5.155369 5.915375 4.131559 35 H 6.296464 4.862257 5.744744 4.853033 6.445236 36 H 5.965827 5.804169 4.341033 6.371068 6.410206 37 H 6.875439 4.703481 5.955920 5.380505 7.494788 38 H 3.677341 5.577222 5.089498 5.509240 3.140626 39 H 4.578568 7.200833 3.377344 7.303192 4.142001 40 H 4.608507 8.508618 2.163202 9.947128 5.903386 41 H 5.545267 9.382660 2.145225 9.744563 5.239339 42 H 1.080819 6.883916 4.799568 8.189702 3.146438 43 H 7.554093 1.081048 9.791564 2.946810 8.431132 44 H 3.131292 8.473987 5.779870 8.548404 1.081036 45 H 9.104905 2.747010 11.315087 2.163252 9.557774 46 H 7.242811 4.021114 8.730736 2.146168 6.928762 47 H 10.834980 5.085873 13.139139 3.409993 10.907922 48 H 9.348584 5.891265 11.011168 3.410030 8.717549 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683119 4.819722 6.764275 6.054488 6.927080 34 H 6.965084 6.346854 8.177151 7.655790 8.485115 35 H 6.172732 4.650607 7.109580 5.830339 6.966611 36 H 7.656122 6.331366 8.708011 7.563910 8.671664 37 H 6.517113 5.586032 7.614802 6.830803 7.755661 38 H 6.852658 5.113917 7.689450 6.183315 7.402089 39 H 8.698083 6.868169 9.566556 7.931479 9.229648 40 H 11.132537 10.166392 12.354930 11.488466 12.522097 41 H 11.131425 9.359368 12.045104 10.421787 11.726093 42 H 9.227381 8.454257 10.345831 9.660442 10.545985 43 H 2.935381 4.308817 4.267098 5.311021 5.297216 44 H 9.726282 8.140544 10.438742 8.973567 10.097057 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238343 3.318473 0.000000 34 H 9.845513 2.588693 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713274 0.000000 36 H 9.946409 2.506726 4.733744 4.533272 1.776454 37 H 9.063135 2.488744 4.898481 4.857325 1.774752 38 H 8.563010 4.032642 2.547379 3.469929 3.467152 39 H 10.368892 4.279433 4.505827 4.629358 3.472630 40 H 13.870783 4.519248 6.127351 4.671392 6.490544 41 H 12.856726 5.778099 6.575076 6.176300 5.531641 42 H 11.823670 4.719348 3.650928 2.549126 6.701422 43 H 6.632347 5.176369 4.580336 5.216320 5.924738 44 H 11.079090 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848549 5.916262 7.000644 6.630341 46 H 4.602419 5.546946 4.307084 5.827709 3.809077 47 H 2.670549 8.961737 7.668964 9.029381 8.124999 48 H 2.672845 8.031247 6.531316 8.177518 6.058473 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499984 5.239776 4.198416 43 H 6.851317 5.681491 6.554664 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965634 6.714207 7.399036 9.219553 11.192503 46 H 5.501235 4.985460 4.180630 5.836430 9.387938 47 H 9.694045 8.522954 8.729782 10.630680 13.272384 48 H 7.810854 7.253010 6.257821 7.893426 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300128 2.293884 10.228309 0.000000 46 H 8.327658 7.851322 4.769596 7.336152 4.296035 47 H 13.103418 11.190450 4.728489 11.396053 2.463270 48 H 10.347333 10.043483 6.330151 8.910755 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838387512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294778658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3247 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3080 363. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000000355 -0.000000266 2 9 0.000000105 -0.000000045 0.000000192 3 9 -0.000000175 0.000000870 0.000000509 4 8 -0.000000043 0.000000272 0.000000124 5 7 0.000000322 0.000000057 0.000000647 6 7 0.000000009 -0.000000140 -0.000000319 7 7 0.000000099 0.000000094 0.000000535 8 7 0.000000248 0.000000041 0.000000887 9 7 -0.000000054 -0.000000433 -0.000000620 10 6 -0.000000015 0.000000183 0.000000100 11 6 -0.000000082 -0.000000133 -0.000000255 12 6 0.000000148 -0.000000091 0.000000286 13 6 -0.000000035 0.000000333 0.000000255 14 6 -0.000000326 0.000000277 -0.000000393 15 6 -0.000000005 -0.000000328 -0.000000353 16 6 -0.000000037 0.000000236 0.000000240 17 6 -0.000000214 0.000000625 0.000000236 18 6 0.000000009 -0.000000335 -0.000000407 19 6 -0.000000082 0.000000415 0.000000305 20 6 -0.000000225 0.000000804 0.000000401 21 6 0.000000359 0.000000097 0.000000828 22 6 0.000000195 -0.000000829 -0.000000547 23 6 -0.000000166 0.000000699 0.000000417 24 6 0.000000001 -0.000000451 -0.000000458 25 6 0.000000457 0.000000506 0.000001136 26 6 -0.000000048 -0.000000706 -0.000000607 27 6 -0.000000096 -0.000000248 -0.000000291 28 6 0.000000057 -0.000000761 -0.000000503 29 6 -0.000000250 -0.000000174 -0.000000490 30 6 -0.000000101 -0.000000467 -0.000000507 31 6 0.000000154 -0.000000366 -0.000000679 32 1 -0.000000098 -0.000000094 -0.000000219 33 1 0.000000227 -0.000000193 0.000000237 34 1 0.000000244 -0.000000240 0.000000268 35 1 -0.000000328 0.000000318 -0.000000392 36 1 -0.000000359 0.000000401 -0.000000333 37 1 -0.000000346 0.000000140 -0.000000614 38 1 -0.000000008 0.000000324 0.000000352 39 1 -0.000000231 0.000000695 0.000000268 40 1 0.000000000 0.000000331 0.000000350 41 1 -0.000000303 0.000001028 0.000000457 42 1 0.000000405 -0.000000123 0.000000758 43 1 0.000000196 -0.000000932 -0.000000549 44 1 0.000000273 0.000000450 0.000001101 45 1 0.000000146 -0.000000907 -0.000000704 46 1 -0.000000105 0.000000017 -0.000000271 47 1 0.000000148 -0.000000889 -0.000000742 48 1 -0.000000133 0.000000027 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001136 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000045 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 30 DE= -5.46D-12 DEPred=-2.50D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00311 0.00362 0.00538 0.00568 Eigenvalues --- 0.00834 0.00999 0.01276 0.01376 0.01511 Eigenvalues --- 0.01814 0.01863 0.01884 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02171 Eigenvalues --- 0.02180 0.02196 0.02204 0.02206 0.02223 Eigenvalues --- 0.02243 0.02252 0.02254 0.02267 0.02424 Eigenvalues --- 0.02483 0.02498 0.02518 0.02801 0.03978 Eigenvalues --- 0.04234 0.04877 0.05087 0.05393 0.05619 Eigenvalues --- 0.05670 0.05707 0.05931 0.06420 0.06627 Eigenvalues --- 0.07355 0.07929 0.08293 0.09232 0.12512 Eigenvalues --- 0.14634 0.15331 0.15757 0.15908 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16081 0.16190 0.16756 0.17144 Eigenvalues --- 0.17281 0.19300 0.20320 0.22008 0.22236 Eigenvalues --- 0.22633 0.22760 0.23359 0.23877 0.24047 Eigenvalues --- 0.24482 0.24558 0.24809 0.24981 0.25038 Eigenvalues --- 0.25148 0.25304 0.25859 0.26277 0.27628 Eigenvalues --- 0.27758 0.28904 0.29641 0.30762 0.31727 Eigenvalues --- 0.32911 0.33016 0.34223 0.34447 0.34449 Eigenvalues --- 0.34550 0.34584 0.34759 0.34827 0.35334 Eigenvalues --- 0.35341 0.35351 0.35459 0.35475 0.35525 Eigenvalues --- 0.35655 0.35895 0.35948 0.36032 0.36192 Eigenvalues --- 0.36990 0.41178 0.41594 0.42407 0.42791 Eigenvalues --- 0.43346 0.44702 0.44743 0.45355 0.46076 Eigenvalues --- 0.46463 0.46993 0.47131 0.47424 0.47656 Eigenvalues --- 0.48162 0.49121 0.49549 0.50806 0.52278 Eigenvalues --- 0.53147 0.53693 0.54816 0.56264 0.60644 Eigenvalues --- 0.64715 0.66370 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.69082917D-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= 1.79035615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.580242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671834 2.621710 2 9 0 -3.554164 -0.958756 1.771973 3 9 0 -6.963784 -0.889624 -1.441923 4 8 0 -0.771347 0.245908 -1.229456 5 7 0 -2.101965 1.983032 0.745690 6 7 0 1.547137 -1.082994 0.259978 7 7 0 -1.827005 2.687794 -0.372894 8 7 0 -3.686368 3.488530 0.624261 9 7 0 8.584633 0.992339 -1.721463 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600216 0.290952 12 6 0 -1.349057 0.787617 1.042874 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548629 -0.906778 15 6 0 0.480109 -1.430930 0.907702 16 6 0 -3.931949 -0.771244 0.483802 17 6 0 -3.423574 -0.236803 -1.772291 18 6 0 2.643292 -0.980273 1.083772 19 6 0 -5.275576 -0.934678 0.187760 20 6 0 -4.761711 -0.391420 -2.121645 21 6 0 -3.218923 2.462680 1.314798 22 6 0 2.395881 -1.261432 2.404873 23 6 0 -5.668770 -0.737686 -1.129730 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805264 3.579433 -0.398400 26 6 0 5.127248 -0.656805 1.224520 27 6 0 3.959568 -0.086062 -0.813435 28 6 0 6.326044 -0.253804 0.657960 29 6 0 5.153736 0.318169 -1.390273 30 6 0 6.345014 0.238221 -0.655514 31 6 0 7.579639 0.653827 -1.243920 32 1 0 -1.545339 -2.022937 1.050776 33 1 0 -0.293423 1.048741 1.149649 34 1 0 -1.717341 0.385048 1.985318 35 1 0 -0.124131 -2.144610 -1.658508 36 1 0 -1.791737 -2.677208 -1.356482 37 1 0 -0.434537 -3.527917 -0.590869 38 1 0 -0.965736 1.199977 -1.302749 39 1 0 -2.690568 0.027759 -2.526461 40 1 0 -5.988684 -1.203338 0.958395 41 1 0 -5.104451 -0.247482 -3.140509 42 1 0 -3.640789 2.041836 2.216512 43 1 0 3.077530 -1.238512 3.243619 44 1 0 -2.874531 4.321610 -1.181352 45 1 0 5.129674 -1.052040 2.235692 46 1 0 3.029784 -0.028289 -1.369624 47 1 0 7.251803 -0.321711 1.220361 48 1 0 5.173423 0.698196 -2.406785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561882 4.266598 6.299274 0.000000 5 N 4.998692 3.437478 6.055996 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790864 7 N 5.881584 4.569558 6.350373 2.794802 1.350379 8 N 7.089622 4.594896 5.846264 4.737954 2.188973 9 N 9.349290 12.781285 15.664393 9.398595 11.012343 10 C 3.820459 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595803 2.905839 6.364944 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155617 6.402099 2.813289 4.995240 15 C 1.751119 4.152743 7.824660 2.990882 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607569 18 C 2.538546 6.235587 9.933945 4.302825 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575356 21 C 5.875439 3.468086 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050916 5.788787 23 C 7.489451 3.597265 1.340750 4.996214 4.862264 24 C 3.978295 7.599001 11.068319 5.074722 6.554346 25 C 7.021859 5.085915 6.193117 3.992475 2.086161 26 C 4.709569 8.703895 12.383747 6.452156 7.711001 27 C 4.964231 7.993879 10.970886 4.760760 6.591980 28 C 6.083331 9.967773 13.469718 7.361047 8.720234 29 C 6.283833 9.351891 12.177673 5.927706 7.744631 30 C 6.763163 10.262513 13.379633 7.139472 8.738375 31 C 8.188649 11.647214 14.626435 8.360955 9.972903 32 H 2.800027 2.384949 6.071037 3.308501 4.055947 33 H 3.263182 3.879402 7.413988 2.555991 2.075308 34 H 3.271472 2.285879 6.394993 3.353958 2.058681 35 H 4.393229 4.993954 6.957209 2.513474 5.170051 36 H 4.824477 3.980761 5.472918 3.098700 5.121837 37 H 3.893426 4.681420 7.093374 3.842264 5.910776 38 H 5.155369 4.562237 6.353140 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326633 3.857009 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393761 42 H 5.761698 3.034579 5.746294 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084879 6.591294 44 H 7.968125 6.088209 6.629241 4.586616 3.127187 45 H 4.444326 8.696711 12.641320 6.965197 7.983005 46 H 4.883528 7.354167 10.030879 3.813585 5.903797 47 H 6.790837 10.838774 14.473879 8.408016 9.645212 48 H 7.106840 9.817244 12.278596 6.077084 8.032444 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599965 10.634632 12.740128 0.000000 10 C 3.179291 2.946703 4.380057 10.275984 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535541 2.417334 3.596275 10.313179 1.549554 13 C 4.624161 3.312941 4.119675 11.709760 1.531703 14 C 3.005869 5.362142 6.863080 10.066807 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527076 16 C 5.492510 4.138800 4.269158 12.831143 2.571201 17 C 5.436371 3.613948 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720263 14.123170 3.861225 20 C 6.778788 4.599151 4.873435 13.423853 3.838359 21 C 6.033223 2.199185 1.322011 12.276185 3.504229 22 C 2.313608 6.414448 7.920004 7.772180 4.748268 23 C 7.356619 5.202487 4.986712 14.370200 4.327774 24 C 2.446590 6.672720 8.631297 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754714 4.038000 26 C 3.732181 7.880337 9.758276 4.832391 6.767394 27 C 2.822395 6.432168 8.561835 4.835151 5.497371 28 C 4.866611 8.728566 10.688995 3.509380 7.856299 29 C 4.206440 7.441836 9.605050 3.512157 6.788255 30 C 5.059976 8.535934 10.622192 2.592457 7.869070 31 C 6.455179 9.663367 11.766417 1.163035 9.183519 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953552 2.712288 4.211968 9.330935 2.162197 34 H 3.973508 3.297852 3.919329 10.965386 2.202718 35 H 2.756947 5.282491 7.045057 9.256727 2.813202 36 H 4.037641 5.454534 6.747540 11.012168 2.760225 37 H 3.260157 6.373504 7.828249 10.151669 3.496611 38 H 3.737459 1.954486 4.043845 9.561798 1.929021 39 H 5.191932 3.529784 4.784935 11.344981 2.702396 40 H 7.569074 5.850882 5.236977 14.979460 4.725561 41 H 7.516982 5.197806 5.490194 13.818172 4.710258 42 H 6.364524 3.226778 2.151805 12.886816 3.901783 43 H 3.356844 7.249104 8.657729 7.743185 5.761920 44 H 7.130100 2.102444 2.147869 11.945217 4.873143 45 H 4.091329 8.317840 10.046696 5.636959 7.075459 46 H 2.442590 5.653227 7.839024 5.658782 4.695854 47 H 5.834817 9.696408 11.598140 3.486759 8.845935 48 H 4.840889 7.556533 9.770829 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857401 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366458 5.851268 4.278191 2.216631 19 C 4.447793 4.372079 2.449344 4.878694 5.821727 20 C 4.728289 4.801095 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396477 5.990203 5.385979 22 C 3.912638 4.480871 6.144156 4.781257 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151213 6.637912 8.276407 6.579976 4.721815 27 C 5.188906 5.691283 6.947874 5.362879 4.108238 28 C 7.339018 7.754992 9.366538 7.651541 5.968497 29 C 6.549921 6.958944 8.211043 6.628864 5.493890 30 C 7.514188 7.898423 9.341685 7.676716 6.294983 31 C 8.887423 9.217860 10.634232 8.980403 7.705778 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724197 3.888082 2.128570 3.580767 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608803 5.716214 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700770 6.235150 5.545709 43 H 4.950126 5.342579 7.142233 5.831395 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979218 45 H 6.339362 6.839672 8.562714 6.878832 4.850316 46 H 4.528532 5.065580 6.081776 4.610962 3.695194 47 H 8.283082 8.673920 10.361688 8.623977 6.869057 48 H 7.013782 7.379084 8.447616 6.965370 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414268 4.105997 6.802416 4.128205 4.726015 22 C 6.631156 7.236340 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579966 4.102870 7.257721 5.179114 4.750256 26 C 9.090149 9.070493 2.508880 10.458051 10.443120 27 C 8.026727 7.446672 2.476205 9.327938 8.824136 28 C 10.272512 10.047959 3.777795 11.631091 11.431687 29 C 9.340699 8.603731 3.756219 10.622164 9.967673 30 C 10.389082 9.843686 4.267621 11.710035 11.220754 31 C 11.727425 11.051837 5.697012 13.031869 12.416596 32 H 2.753924 3.832460 4.316581 3.980424 4.803244 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914798 4.173435 4.657468 4.199277 5.170902 35 H 4.579858 3.813004 4.066253 5.604465 4.979490 36 H 3.405856 2.965024 5.338906 4.190255 3.825056 37 H 4.581054 4.600167 4.332199 5.546785 5.559256 38 H 3.984457 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598905 7.064412 3.955755 5.098706 43 H 7.547696 8.272069 2.218150 8.899717 9.537155 44 H 5.461505 4.629232 7.980421 5.938691 5.163162 45 H 9.233687 9.480855 2.741198 10.605519 10.828772 46 H 7.242437 6.469270 2.659850 8.498588 7.836121 47 H 11.216991 11.087238 4.657330 12.584801 12.469899 48 H 9.665533 8.670938 4.626316 10.889422 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825196 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638339 5.231828 7.962363 0.000000 26 C 8.910551 3.036309 11.050025 1.402751 9.138071 27 C 7.909248 3.766181 9.655545 1.402996 7.705262 28 C 9.945709 4.417375 12.136950 2.424392 9.959438 29 C 9.056366 4.950156 10.877010 2.424381 8.658253 30 C 10.014951 5.216376 12.062681 2.800118 9.744609 31 C 11.244017 6.622179 13.321775 4.229539 10.822213 32 H 4.794930 4.236353 4.838301 5.688421 5.922337 33 H 3.253467 3.760963 6.105837 4.568846 3.887184 34 H 2.649698 4.450339 5.155370 5.915375 4.131559 35 H 6.296460 4.862256 5.744742 4.853032 6.445232 36 H 5.965823 5.804167 4.341031 6.371068 6.410204 37 H 6.875437 4.703477 5.955918 5.380501 7.494786 38 H 3.677339 5.577227 5.089500 5.509244 3.140625 39 H 4.578566 7.200835 3.377344 7.303194 4.142003 40 H 4.608502 8.508619 2.163202 9.947128 5.903385 41 H 5.545264 9.382661 2.145225 9.744565 5.239341 42 H 1.080819 6.883926 4.799561 8.189706 3.146438 43 H 7.554104 1.081048 9.791566 2.946807 8.431142 44 H 3.131292 8.473996 5.779871 8.548408 1.081036 45 H 9.104965 2.747016 11.315091 2.163251 9.557836 46 H 7.242748 4.021107 8.730730 2.146168 6.928689 47 H 10.835029 5.085875 13.139146 3.409993 10.907974 48 H 9.348532 5.891259 11.011166 3.410030 8.717487 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383433 33 H 5.683148 4.819690 6.764299 6.054460 6.927078 34 H 6.965104 6.346831 8.177167 7.655768 8.485112 35 H 6.172714 4.650631 7.109566 5.830361 6.966615 36 H 7.656106 6.331386 8.707998 7.563929 8.671666 37 H 6.517083 5.586060 7.614778 6.830829 7.755662 38 H 6.852677 5.113897 7.689468 6.183299 7.402091 39 H 8.698088 6.868168 9.566562 7.931480 9.229652 40 H 11.132541 10.166387 12.354935 11.488462 12.522097 41 H 11.131428 9.359368 12.045108 10.421789 11.726097 42 H 9.227415 8.454227 10.345860 9.660414 10.545986 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726321 8.140507 10.438778 8.973531 10.097058 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238340 3.318475 0.000000 34 H 9.845510 2.588696 1.779431 0.000000 35 H 8.206778 3.061839 4.255807 4.713274 0.000000 36 H 9.946414 2.506726 4.733744 4.533274 1.776454 37 H 9.063138 2.488744 4.898481 4.857327 1.774752 38 H 8.563012 4.032642 2.547377 3.469928 3.467149 39 H 10.368897 4.279431 4.505828 4.629359 3.472625 40 H 13.870784 4.519247 6.127352 4.671393 6.490544 41 H 12.856731 5.778096 6.575077 6.176302 5.531637 42 H 11.823670 4.719346 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580345 5.216326 5.924736 44 H 11.079090 6.855832 4.775705 5.182992 7.043038 45 H 4.584759 6.848538 5.916313 7.000681 6.630307 46 H 4.602419 5.546956 4.307022 5.827665 3.809127 47 H 2.670549 8.961732 7.669001 9.029408 8.124977 48 H 2.672845 8.031255 6.531271 8.177484 6.058510 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081168 4.634547 2.417977 0.000000 40 H 5.014511 6.217109 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754100 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198407 43 H 6.851316 5.681487 6.554669 8.256404 9.349852 44 H 7.084248 8.241197 3.660987 4.503367 6.693393 45 H 7.965602 6.714154 7.399066 9.219558 11.192510 46 H 5.501273 4.985517 4.180585 5.836424 9.387928 47 H 9.694023 8.522918 8.729808 10.630688 13.272392 48 H 7.810886 7.253054 6.257791 7.893425 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425164 7.546618 0.000000 44 H 5.448618 4.162932 9.269431 0.000000 45 H 11.588277 9.300186 2.293901 10.228373 0.000000 46 H 8.327656 7.851263 4.769584 7.336076 4.296034 47 H 13.103423 11.190497 4.728493 11.396109 2.463272 48 H 10.347335 10.043434 6.330139 8.910689 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838892834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295283624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000150 -0.000000770 -0.000000439 2 9 0.000000097 -0.000000034 0.000000148 3 9 -0.000000210 0.000000877 0.000000505 4 8 -0.000000100 0.000000312 0.000000146 5 7 0.000000144 -0.000000022 0.000000549 6 7 -0.000000156 -0.000000220 -0.000000345 7 7 0.000000347 0.000000320 0.000000755 8 7 0.000000492 0.000000274 0.000001149 9 7 -0.000000086 -0.000000437 -0.000000600 10 6 -0.000000018 0.000000102 0.000000118 11 6 -0.000000157 0.000000163 -0.000000144 12 6 0.000000231 -0.000000132 0.000000307 13 6 -0.000000092 0.000000353 0.000000180 14 6 -0.000000255 0.000000192 -0.000000417 15 6 0.000000013 -0.000000158 -0.000000332 16 6 0.000000005 0.000000245 0.000000232 17 6 -0.000000162 0.000000625 0.000000335 18 6 0.000000017 -0.000000591 -0.000000489 19 6 -0.000000026 0.000000412 0.000000366 20 6 -0.000000210 0.000000813 0.000000391 21 6 0.000000324 0.000000010 0.000000772 22 6 0.000000078 -0.000000528 -0.000000355 23 6 -0.000000181 0.000000689 0.000000378 24 6 0.000000027 -0.000000440 -0.000000455 25 6 0.000000118 0.000000167 0.000000856 26 6 0.000000163 -0.000000688 -0.000000592 27 6 -0.000000077 -0.000000175 -0.000000452 28 6 0.000000059 -0.000000635 -0.000000700 29 6 0.000000029 -0.000000215 -0.000000385 30 6 0.000000003 -0.000000430 -0.000000552 31 6 -0.000000160 -0.000000489 -0.000000537 32 1 -0.000000037 -0.000000057 -0.000000240 33 1 0.000000201 -0.000000220 0.000000245 34 1 0.000000227 -0.000000237 0.000000224 35 1 -0.000000341 0.000000305 -0.000000376 36 1 -0.000000345 0.000000406 -0.000000318 37 1 -0.000000358 0.000000135 -0.000000614 38 1 -0.000000012 0.000000322 0.000000305 39 1 -0.000000220 0.000000712 0.000000278 40 1 -0.000000010 0.000000328 0.000000347 41 1 -0.000000315 0.000001034 0.000000442 42 1 0.000000406 -0.000000108 0.000000715 43 1 0.000000218 -0.000000869 -0.000000479 44 1 0.000000295 0.000000468 0.000001105 45 1 0.000000121 -0.000000859 -0.000000660 46 1 -0.000000135 -0.000000051 -0.000000289 47 1 0.000000065 -0.000000860 -0.000000746 48 1 -0.000000165 -0.000000036 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 DE= 9.09D-13 DEPred=-1.58D-11 R=-5.76D-02 Trust test=-5.76D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00336 0.00369 0.00537 0.00583 Eigenvalues --- 0.00842 0.01000 0.01318 0.01383 0.01511 Eigenvalues --- 0.01815 0.01875 0.01883 0.02043 0.02061 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02171 Eigenvalues --- 0.02180 0.02196 0.02205 0.02208 0.02223 Eigenvalues --- 0.02243 0.02252 0.02256 0.02267 0.02419 Eigenvalues --- 0.02469 0.02495 0.02513 0.02799 0.03968 Eigenvalues --- 0.04242 0.04872 0.05090 0.05406 0.05622 Eigenvalues --- 0.05671 0.05707 0.05938 0.06425 0.06648 Eigenvalues --- 0.07355 0.07934 0.08301 0.09235 0.12533 Eigenvalues --- 0.14647 0.15343 0.15777 0.15918 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16081 0.16186 0.16769 0.17134 Eigenvalues --- 0.17287 0.19300 0.20371 0.22022 0.22257 Eigenvalues --- 0.22665 0.22790 0.23376 0.23874 0.24068 Eigenvalues --- 0.24481 0.24560 0.24805 0.24986 0.25045 Eigenvalues --- 0.25146 0.25307 0.25861 0.26261 0.27634 Eigenvalues --- 0.27755 0.28930 0.29648 0.30751 0.31718 Eigenvalues --- 0.32916 0.33057 0.34224 0.34448 0.34450 Eigenvalues --- 0.34550 0.34604 0.34760 0.34827 0.35340 Eigenvalues --- 0.35342 0.35351 0.35459 0.35472 0.35526 Eigenvalues --- 0.35656 0.35895 0.35948 0.36026 0.36192 Eigenvalues --- 0.37005 0.41214 0.41600 0.42406 0.42800 Eigenvalues --- 0.43356 0.44727 0.44752 0.45358 0.46073 Eigenvalues --- 0.46463 0.47005 0.47143 0.47427 0.47662 Eigenvalues --- 0.48159 0.49112 0.49561 0.50878 0.52282 Eigenvalues --- 0.53168 0.53697 0.54835 0.56268 0.60647 Eigenvalues --- 0.64747 0.66511 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.64923696D-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: 0.48714 0.51286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00226 D79 0.00323 -0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 0.00000 -0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D86 -3.12450 0.00000 -0.00000 0.00000 -0.00000 -3.12450 D87 3.12843 0.00000 0.00000 -0.00000 0.00000 3.12843 D88 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 -0.00003 -0.00000 -0.00003 -2.95721 D90 0.18740 -0.00000 -0.00003 -0.00000 -0.00003 0.18737 D91 0.20199 -0.00000 -0.00003 0.00000 -0.00003 0.20197 D92 -2.93661 -0.00000 -0.00003 -0.00000 -0.00003 -2.93664 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.420121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671839 2.621707 2 9 0 -3.554164 -0.958763 1.771970 3 9 0 -6.963784 -0.889617 -1.441928 4 8 0 -0.771347 0.245911 -1.229454 5 7 0 -2.101965 1.983029 0.745697 6 7 0 1.547137 -1.082995 0.259976 7 7 0 -1.827006 2.687794 -0.372885 8 7 0 -3.686366 3.488530 0.624276 9 7 0 8.584633 0.992334 -1.721467 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600217 0.290948 12 6 0 -1.349057 0.787613 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803574 -2.548627 -0.906784 15 6 0 0.480109 -1.430933 0.907699 16 6 0 -3.931949 -0.771246 0.483799 17 6 0 -3.423574 -0.236797 -1.772292 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934678 0.187756 20 6 0 -4.761710 -0.391411 -2.121647 21 6 0 -3.218921 2.462677 1.314809 22 6 0 2.395879 -1.261432 2.404872 23 6 0 -5.668770 -0.737682 -1.129733 24 6 0 3.928007 -0.574166 0.501537 25 6 0 -2.805264 3.579434 -0.398387 26 6 0 5.127243 -0.656774 1.224530 27 6 0 3.959573 -0.086093 -0.813447 28 6 0 6.326039 -0.253774 0.657970 29 6 0 5.153741 0.318136 -1.390286 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653823 -1.243924 32 1 0 -1.545340 -2.022940 1.050771 33 1 0 -0.293424 1.048737 1.149654 34 1 0 -1.717342 0.385041 1.985319 35 1 0 -0.124131 -2.144607 -1.658513 36 1 0 -1.791737 -2.677205 -1.356489 37 1 0 -0.434537 -3.527917 -0.590877 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027768 -2.526460 40 1 0 -5.988685 -1.203341 0.958390 41 1 0 -5.104450 -0.247469 -3.140510 42 1 0 -3.640786 2.041831 2.216522 43 1 0 3.077527 -1.238514 3.243618 44 1 0 -2.874531 4.321614 -1.181337 45 1 0 5.129666 -1.051982 2.235713 46 1 0 3.029792 -0.028343 -1.369645 47 1 0 7.251794 -0.321657 1.220379 48 1 0 5.173431 0.698139 -2.406807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998689 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790864 7 N 5.881581 4.569558 6.350371 2.794802 1.350379 8 N 7.089618 4.594898 5.846267 4.737956 2.188973 9 N 9.349291 12.781287 15.664391 9.398595 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990882 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235587 9.933945 4.302824 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875435 3.468089 5.732492 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074720 6.554345 25 C 7.021856 5.085915 6.193116 3.992477 2.086161 26 C 4.709569 8.703892 12.383745 6.452150 7.710986 27 C 4.964232 7.993884 10.970887 4.760765 6.591998 28 C 6.083332 9.967770 13.469717 7.361042 8.720221 29 C 6.283834 9.351895 12.177673 5.927710 7.744647 30 C 6.763164 10.262514 13.379632 7.139471 8.738376 31 C 8.188650 11.647215 14.626433 8.360954 9.972905 32 H 2.800027 2.384948 6.071038 3.308501 4.055946 33 H 3.263178 3.879402 7.413988 2.555991 2.075309 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993953 6.957209 2.513475 5.170052 36 H 4.824477 3.980760 5.472919 3.098700 5.121837 37 H 3.893427 4.681418 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857008 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393760 42 H 5.761694 3.034583 5.746300 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084876 6.591289 44 H 7.968122 6.088210 6.629240 4.586616 3.127186 45 H 4.444326 8.696704 12.641319 6.965189 7.982978 46 H 4.883530 7.354176 10.030881 3.813597 5.903831 47 H 6.790837 10.838768 14.473877 8.408008 9.645191 48 H 7.106842 9.817251 12.278597 6.077092 8.032472 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599964 10.634636 12.740131 0.000000 10 C 3.179291 2.946703 4.380059 10.275984 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535541 2.417334 3.596275 10.313182 1.549554 13 C 4.624161 3.312940 4.119679 11.709760 1.531703 14 C 3.005869 5.362142 6.863083 10.066804 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831143 2.571201 17 C 5.436371 3.613945 4.437416 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824708 5.032819 4.720266 14.123170 3.861225 20 C 6.778789 4.599148 4.873439 13.423851 3.838359 21 C 6.033223 2.199185 1.322011 12.276187 3.504231 22 C 2.313607 6.414443 7.919998 7.772182 4.748265 23 C 7.356619 5.202485 4.986716 14.370198 4.327774 24 C 2.446590 6.672719 8.631295 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754718 4.038001 26 C 3.732183 7.880321 9.758256 4.832391 6.767389 27 C 2.822392 6.432187 8.561855 4.835151 5.497376 28 C 4.866612 8.728553 10.688978 3.509380 7.856295 29 C 4.206438 7.441855 9.605069 3.512157 6.788260 30 C 5.059976 8.535936 10.622193 2.592457 7.869069 31 C 6.455178 9.663370 11.766419 1.163035 9.183519 32 H 3.327502 4.929214 5.928086 10.926735 2.142094 33 H 2.953553 2.712288 4.211968 9.330938 2.162197 34 H 3.973508 3.297852 3.919329 10.965390 2.202718 35 H 2.756947 5.282492 7.045061 9.256723 2.813202 36 H 4.037641 5.454534 6.747543 11.012165 2.760225 37 H 3.260157 6.373504 7.828251 10.151667 3.496611 38 H 3.737460 1.954486 4.043847 9.561798 1.929021 39 H 5.191932 3.529782 4.784937 11.344979 2.702396 40 H 7.569074 5.850880 5.236980 14.979460 4.725561 41 H 7.516982 5.197803 5.490198 13.818169 4.710258 42 H 6.364524 3.226778 2.151805 12.886818 3.901785 43 H 3.356844 7.249099 8.657722 7.743189 5.761917 44 H 7.130101 2.102444 2.147869 11.945221 4.873143 45 H 4.091334 8.317812 10.046661 5.636958 7.075452 46 H 2.442585 5.653266 7.839062 5.658782 4.695864 47 H 5.834819 9.696385 11.598112 3.486759 8.845929 48 H 4.840886 7.556565 9.770862 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599731 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480866 6.144154 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476760 6.968531 5.316929 3.575894 25 C 5.569039 3.462953 4.003258 6.466713 6.132155 26 C 6.151215 6.637900 8.276404 6.579985 4.721817 27 C 5.188903 5.691296 6.947877 5.362868 4.108236 28 C 7.339019 7.754982 9.366535 7.651548 5.968498 29 C 6.549918 6.958956 8.211046 6.628854 5.493888 30 C 7.514188 7.898424 9.341685 7.676715 6.294983 31 C 8.887422 9.217862 10.634231 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700775 6.235152 5.545709 43 H 4.950126 5.342574 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796294 7.180840 6.979218 45 H 6.339367 6.839651 8.562709 6.878850 4.850320 46 H 4.528527 5.065606 6.081783 4.610940 3.695191 47 H 8.283085 8.673905 10.361683 8.623988 6.869059 48 H 7.013778 7.379104 8.447621 6.965353 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.106000 6.802413 4.128208 4.726018 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579967 4.102870 7.257719 5.179114 4.750255 26 C 9.090146 9.070490 2.508880 10.458049 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272509 10.047956 3.777795 11.631089 11.431684 29 C 9.340702 8.603732 3.756219 10.622166 9.967674 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697013 13.031869 12.416594 32 H 2.753925 3.832461 4.316582 3.980424 4.803245 33 H 4.122447 4.470817 3.570087 5.448030 5.721977 34 H 2.914797 4.173434 4.657467 4.199276 5.170902 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405855 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600169 4.332201 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598909 7.064409 3.955760 5.098711 43 H 7.547695 8.272068 2.218150 8.899716 9.537153 44 H 5.461505 4.629231 7.980419 5.938690 5.163161 45 H 9.233682 9.480852 2.741199 10.605516 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216987 11.087234 4.657331 12.584797 12.469895 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807843 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231828 7.962362 0.000000 26 C 8.910533 3.036308 11.050023 1.402751 9.138052 27 C 7.909265 3.766184 9.655547 1.402996 7.705283 28 C 9.945694 4.417375 12.136948 2.424393 9.959422 29 C 9.056382 4.950158 10.877011 2.424381 8.658273 30 C 10.014951 5.216378 12.062681 2.800118 9.744610 31 C 11.244019 6.622181 13.321774 4.229539 10.822215 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568846 3.887184 34 H 2.649698 4.450336 5.155370 5.915375 4.131559 35 H 6.296462 4.862257 5.744743 4.853033 6.445234 36 H 5.965826 5.804168 4.341032 6.371068 6.410206 37 H 6.875438 4.703479 5.955919 5.380503 7.494788 38 H 3.677341 5.577224 5.089499 5.509243 3.140626 39 H 4.578568 7.200834 3.377344 7.303193 4.142002 40 H 4.608505 8.508619 2.163202 9.947128 5.903385 41 H 5.545266 9.382660 2.145225 9.744564 5.239340 42 H 1.080819 6.883920 4.799566 8.189704 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431136 44 H 3.131292 8.473991 5.779870 8.548407 1.081036 45 H 9.104933 2.747013 11.315089 2.163252 9.557804 46 H 7.242782 4.021110 8.730733 2.146168 6.928729 47 H 10.835004 5.085874 13.139143 3.409993 10.907948 48 H 9.348561 5.891262 11.011167 3.410030 8.717522 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813220 6.126234 8.077305 7.504471 8.383432 33 H 5.683133 4.819708 6.764287 6.054475 6.927080 34 H 6.965094 6.346844 8.177159 7.655780 8.485114 35 H 6.172723 4.650618 7.109573 5.830349 6.966613 36 H 7.656114 6.331376 8.708005 7.563919 8.671665 37 H 6.517098 5.586045 7.614790 6.830815 7.755660 38 H 6.852667 5.113908 7.689460 6.183308 7.402091 39 H 8.698085 6.868168 9.566559 7.931480 9.229650 40 H 11.132539 10.166390 12.354933 11.488465 12.522097 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227397 8.454243 10.345845 9.660429 10.545986 43 H 2.935383 4.308812 4.267098 5.311016 5.297213 44 H 9.726302 8.140528 10.438761 8.973552 10.097060 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238342 3.318474 0.000000 34 H 9.845513 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713274 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898481 4.857326 1.774752 38 H 8.563012 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279432 4.505828 4.629359 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490544 41 H 12.856729 5.778097 6.575076 6.176301 5.531639 42 H 11.823671 4.719347 3.650929 2.549126 6.701420 43 H 6.632344 5.176369 4.580339 5.216322 5.924737 44 H 11.079092 6.855831 4.775705 5.182992 7.043040 45 H 4.584758 6.848544 5.916287 7.000661 6.630325 46 H 4.602419 5.546951 4.307056 5.827689 3.809101 47 H 2.670549 8.961735 7.668982 9.029394 8.124988 48 H 2.672845 8.031251 6.531296 8.177503 6.058490 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201185 7.013103 4.499983 5.239776 4.198413 43 H 6.851317 5.681489 6.554666 8.256403 9.349850 44 H 7.084249 8.241198 3.660988 4.503366 6.693393 45 H 7.965619 6.714181 7.399050 9.219556 11.192506 46 H 5.501253 4.985486 4.180610 5.836427 9.387933 47 H 9.694034 8.522936 8.729795 10.630684 13.272388 48 H 7.810869 7.253030 6.257808 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425163 7.546610 0.000000 44 H 5.448616 4.162932 9.269425 0.000000 45 H 11.588277 9.300155 2.293893 10.228340 0.000000 46 H 8.327657 7.851295 4.769590 7.336117 4.296035 47 H 13.103420 11.190473 4.728491 11.396081 2.463271 48 H 10.347334 10.043461 6.330145 8.910726 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838643695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295034655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1594 1394. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000607 -0.000000345 2 9 0.000000097 -0.000000040 0.000000181 3 9 -0.000000180 0.000000873 0.000000508 4 8 -0.000000095 0.000000303 0.000000112 5 7 0.000000315 0.000000053 0.000000481 6 7 0.000000131 -0.000000178 -0.000000349 7 7 0.000000157 0.000000238 0.000000805 8 7 0.000000330 0.000000311 0.000001012 9 7 0.000000050 -0.000000395 -0.000000668 10 6 0.000000004 0.000000173 0.000000123 11 6 -0.000000129 0.000000008 -0.000000256 12 6 0.000000163 -0.000000034 0.000000305 13 6 -0.000000035 0.000000328 0.000000213 14 6 -0.000000300 0.000000223 -0.000000401 15 6 -0.000000125 -0.000000227 -0.000000242 16 6 -0.000000047 0.000000226 0.000000266 17 6 -0.000000206 0.000000628 0.000000242 18 6 0.000000070 -0.000000454 -0.000000353 19 6 -0.000000065 0.000000416 0.000000312 20 6 -0.000000236 0.000000802 0.000000406 21 6 0.000000397 -0.000000075 0.000000801 22 6 0.000000144 -0.000000629 -0.000000581 23 6 -0.000000155 0.000000703 0.000000400 24 6 -0.000000031 -0.000000452 -0.000000504 25 6 0.000000344 0.000000219 0.000000898 26 6 -0.000000015 -0.000000703 -0.000000637 27 6 -0.000000029 -0.000000217 -0.000000303 28 6 0.000000071 -0.000000688 -0.000000661 29 6 -0.000000106 -0.000000200 -0.000000384 30 6 0.000000031 -0.000000409 -0.000000607 31 6 -0.000000292 -0.000000523 -0.000000462 32 1 -0.000000075 -0.000000087 -0.000000213 33 1 0.000000198 -0.000000221 0.000000237 34 1 0.000000233 -0.000000252 0.000000256 35 1 -0.000000323 0.000000325 -0.000000391 36 1 -0.000000360 0.000000405 -0.000000327 37 1 -0.000000349 0.000000131 -0.000000611 38 1 -0.000000007 0.000000301 0.000000338 39 1 -0.000000218 0.000000703 0.000000275 40 1 0.000000002 0.000000331 0.000000352 41 1 -0.000000301 0.000001030 0.000000457 42 1 0.000000374 -0.000000125 0.000000779 43 1 0.000000171 -0.000000902 -0.000000553 44 1 0.000000266 0.000000473 0.000001110 45 1 0.000000145 -0.000000889 -0.000000689 46 1 -0.000000091 -0.000000005 -0.000000273 47 1 0.000000094 -0.000000888 -0.000000741 48 1 -0.000000155 -0.000000006 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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 32 DE= -1.32D-11 DEPred=-1.42D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00313 0.00362 0.00538 0.00567 Eigenvalues --- 0.00835 0.00998 0.01291 0.01383 0.01511 Eigenvalues --- 0.01815 0.01871 0.01883 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02172 Eigenvalues --- 0.02180 0.02196 0.02204 0.02206 0.02223 Eigenvalues --- 0.02243 0.02252 0.02255 0.02266 0.02407 Eigenvalues --- 0.02461 0.02493 0.02513 0.02798 0.03973 Eigenvalues --- 0.04235 0.04872 0.05087 0.05405 0.05620 Eigenvalues --- 0.05672 0.05707 0.05935 0.06419 0.06630 Eigenvalues --- 0.07351 0.07930 0.08293 0.09232 0.12505 Eigenvalues --- 0.14642 0.15316 0.15763 0.15905 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16080 0.16184 0.16764 0.17132 Eigenvalues --- 0.17303 0.19320 0.20328 0.22007 0.22232 Eigenvalues --- 0.22642 0.22754 0.23362 0.23871 0.24043 Eigenvalues --- 0.24491 0.24555 0.24808 0.24982 0.25041 Eigenvalues --- 0.25142 0.25305 0.25860 0.26271 0.27632 Eigenvalues --- 0.27710 0.28916 0.29648 0.30744 0.31721 Eigenvalues --- 0.32925 0.33046 0.34224 0.34449 0.34450 Eigenvalues --- 0.34549 0.34608 0.34757 0.34827 0.35338 Eigenvalues --- 0.35344 0.35351 0.35460 0.35473 0.35527 Eigenvalues --- 0.35661 0.35896 0.35949 0.36031 0.36194 Eigenvalues --- 0.36993 0.41231 0.41599 0.42418 0.42792 Eigenvalues --- 0.43326 0.44689 0.44750 0.45352 0.46089 Eigenvalues --- 0.46459 0.46982 0.47142 0.47425 0.47658 Eigenvalues --- 0.48172 0.49096 0.49563 0.50878 0.52317 Eigenvalues --- 0.53164 0.53705 0.54826 0.56262 0.60628 Eigenvalues --- 0.64770 0.66541 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.74907428D-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= 1.82864345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.310545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671837 2.621709 2 9 0 -3.554164 -0.958756 1.771973 3 9 0 -6.963784 -0.889622 -1.441923 4 8 0 -0.771347 0.245908 -1.229456 5 7 0 -2.101964 1.983032 0.745690 6 7 0 1.547137 -1.082995 0.259978 7 7 0 -1.827004 2.687794 -0.372894 8 7 0 -3.686367 3.488530 0.624262 9 7 0 8.584632 0.992340 -1.721463 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600216 0.290952 12 6 0 -1.349057 0.787616 1.042874 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548629 -0.906779 15 6 0 0.480110 -1.430931 0.907702 16 6 0 -3.931949 -0.771244 0.483802 17 6 0 -3.423575 -0.236803 -1.772291 18 6 0 2.643292 -0.980273 1.083772 19 6 0 -5.275576 -0.934678 0.187761 20 6 0 -4.761711 -0.391419 -2.121644 21 6 0 -3.218922 2.462680 1.314798 22 6 0 2.395880 -1.261432 2.404873 23 6 0 -5.668770 -0.737685 -1.129729 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805264 3.579432 -0.398400 26 6 0 5.127247 -0.656803 1.224521 27 6 0 3.959568 -0.086064 -0.813436 28 6 0 6.326044 -0.253801 0.657961 29 6 0 5.153736 0.318167 -1.390274 30 6 0 6.345014 0.238221 -0.655514 31 6 0 7.579638 0.653827 -1.243920 32 1 0 -1.545340 -2.022938 1.050776 33 1 0 -0.293423 1.048740 1.149649 34 1 0 -1.717341 0.385047 1.985318 35 1 0 -0.124131 -2.144610 -1.658509 36 1 0 -1.791737 -2.677208 -1.356483 37 1 0 -0.434537 -3.527918 -0.590870 38 1 0 -0.965736 1.199977 -1.302749 39 1 0 -2.690569 0.027760 -2.526460 40 1 0 -5.988684 -1.203338 0.958396 41 1 0 -5.104452 -0.247480 -3.140508 42 1 0 -3.640788 2.041836 2.216513 43 1 0 3.077529 -1.238511 3.243619 44 1 0 -2.874531 4.321609 -1.181352 45 1 0 5.129673 -1.052035 2.235694 46 1 0 3.029785 -0.028294 -1.369626 47 1 0 7.251802 -0.321706 1.220363 48 1 0 5.173423 0.698192 -2.406786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561883 4.266598 6.299273 0.000000 5 N 4.998694 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790864 7 N 5.881585 4.569558 6.350373 2.794802 1.350379 8 N 7.089624 4.594897 5.846264 4.737954 2.188973 9 N 9.349289 12.781285 15.664392 9.398595 11.012341 10 C 3.820459 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595804 2.905839 6.364944 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422605 2.827448 14 C 3.952134 4.155617 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990882 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224930 3.619404 3.615024 2.749907 3.607569 18 C 2.538546 6.235587 9.933945 4.302825 5.604724 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575356 21 C 5.875440 3.468086 5.732490 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050916 5.788785 23 C 7.489451 3.597265 1.340750 4.996214 4.862264 24 C 3.978295 7.599000 11.068319 5.074722 6.554345 25 C 7.021860 5.085915 6.193116 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452156 7.710999 27 C 4.964231 7.993879 10.970886 4.760761 6.591981 28 C 6.083331 9.967772 13.469718 7.361047 8.720231 29 C 6.283833 9.351891 12.177673 5.927706 7.744631 30 C 6.763163 10.262512 13.379633 7.139472 8.738373 31 C 8.188649 11.647213 14.626434 8.360955 9.972901 32 H 2.800027 2.384949 6.071037 3.308501 4.055947 33 H 3.263183 3.879402 7.413988 2.555991 2.075309 34 H 3.271473 2.285878 6.394992 3.353958 2.058681 35 H 4.393228 4.993954 6.957209 2.513474 5.170051 36 H 4.824476 3.980761 5.472918 3.098700 5.121837 37 H 3.893425 4.681419 7.093374 3.842264 5.910776 38 H 5.155370 4.562237 6.353139 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326632 3.857008 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393761 42 H 5.761700 3.034580 5.746295 4.830502 2.129497 43 H 2.451894 6.798776 11.086207 6.084879 6.591293 44 H 7.968127 6.088209 6.629240 4.586615 3.127187 45 H 4.444326 8.696710 12.641320 6.965197 7.983002 46 H 4.883528 7.354168 10.030879 3.813586 5.903799 47 H 6.790837 10.838773 14.473879 8.408015 9.645209 48 H 7.106840 9.817244 12.278596 6.077085 8.032445 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599964 10.634631 12.740126 0.000000 10 C 3.179291 2.946703 4.380058 10.275984 0.000000 11 C 2.480919 4.441430 5.821285 10.016627 1.556886 12 C 3.535541 2.417334 3.596275 10.313178 1.549554 13 C 4.624161 3.312941 4.119676 11.709760 1.531703 14 C 3.005869 5.362142 6.863081 10.066807 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527076 16 C 5.492510 4.138800 4.269159 12.831143 2.571201 17 C 5.436371 3.613947 4.437413 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032821 4.720263 14.123169 3.861225 20 C 6.778789 4.599151 4.873435 13.423853 3.838359 21 C 6.033223 2.199185 1.322011 12.276183 3.504229 22 C 2.313607 6.414446 7.920003 7.772180 4.748267 23 C 7.356619 5.202488 4.986713 14.370199 4.327774 24 C 2.446590 6.672719 8.631296 5.392571 5.466034 25 C 6.412104 1.323881 1.352939 11.754713 4.038000 26 C 3.732181 7.880334 9.758273 4.832391 6.767393 27 C 2.822394 6.432168 8.561836 4.835151 5.497372 28 C 4.866610 8.728564 10.688992 3.509380 7.856299 29 C 4.206440 7.441836 9.605050 3.512157 6.788255 30 C 5.059975 8.535933 10.622190 2.592457 7.869069 31 C 6.455178 9.663365 11.766415 1.163035 9.183519 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953552 2.712288 4.211968 9.330934 2.162197 34 H 3.973508 3.297852 3.919329 10.965386 2.202718 35 H 2.756947 5.282491 7.045058 9.256726 2.813202 36 H 4.037641 5.454534 6.747540 11.012168 2.760225 37 H 3.260157 6.373504 7.828249 10.151669 3.496611 38 H 3.737460 1.954485 4.043845 9.561797 1.929021 39 H 5.191933 3.529784 4.784934 11.344981 2.702396 40 H 7.569074 5.850882 5.236978 14.979459 4.725561 41 H 7.516982 5.197806 5.490194 13.818171 4.710258 42 H 6.364524 3.226778 2.151805 12.886815 3.901783 43 H 3.356844 7.249102 8.657727 7.743185 5.761919 44 H 7.130100 2.102444 2.147869 11.945215 4.873142 45 H 4.091330 8.317837 10.046692 5.636958 7.075458 46 H 2.442590 5.653229 7.839026 5.658782 4.695854 47 H 5.834817 9.696404 11.598136 3.486759 8.845934 48 H 4.840888 7.556534 9.770830 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857401 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883345 18 C 3.663322 4.366458 5.851268 4.278191 2.216631 19 C 4.447793 4.372079 2.449344 4.878694 5.821727 20 C 4.728290 4.801095 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480870 6.144155 4.781257 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476760 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151213 6.637911 8.276406 6.579977 4.721815 27 C 5.188906 5.691283 6.947874 5.362879 4.108238 28 C 7.339018 7.754990 9.366538 7.651542 5.968497 29 C 6.549920 6.958944 8.211043 6.628864 5.493889 30 C 7.514188 7.898422 9.341685 7.676717 6.294983 31 C 8.887422 9.217858 10.634231 8.980403 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724197 3.888082 2.128570 3.580768 4.896371 40 H 5.168284 5.049473 3.426655 5.672218 6.472995 41 H 5.608803 5.716214 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700771 6.235151 5.545709 43 H 4.950126 5.342577 7.142232 5.831395 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979218 45 H 6.339362 6.839670 8.562713 6.878834 4.850316 46 H 4.528532 5.065581 6.081777 4.610961 3.695194 47 H 8.283082 8.673918 10.361687 8.623978 6.869057 48 H 7.013781 7.379084 8.447616 6.965369 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414268 4.105997 6.802415 4.128205 4.726015 22 C 6.631155 7.236340 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579966 4.102869 7.257721 5.179114 4.750255 26 C 9.090148 9.070493 2.508880 10.458051 10.443120 27 C 8.026727 7.446672 2.476205 9.327938 8.824136 28 C 10.272511 10.047959 3.777795 11.631090 11.431687 29 C 9.340698 8.603731 3.756218 10.622164 9.967673 30 C 10.389082 9.843686 4.267620 11.710035 11.220754 31 C 11.727425 11.051836 5.697012 13.031868 12.416596 32 H 2.753924 3.832460 4.316581 3.980424 4.803244 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914798 4.173434 4.657468 4.199276 5.170902 35 H 4.579859 3.813005 4.066253 5.604466 4.979491 36 H 3.405856 2.965024 5.338906 4.190255 3.825056 37 H 4.581054 4.600167 4.332200 5.546785 5.559257 38 H 3.984457 2.885442 4.845004 5.035185 4.196732 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598905 7.064411 3.955755 5.098706 43 H 7.547695 8.272069 2.218149 8.899716 9.537154 44 H 5.461505 4.629231 7.980421 5.938690 5.163161 45 H 9.233686 9.480854 2.741198 10.605519 10.828772 46 H 7.242438 6.469271 2.659850 8.498588 7.836122 47 H 11.216991 11.087238 4.657330 12.584800 12.469898 48 H 9.665533 8.670938 4.626316 10.889422 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807844 2.538194 9.735806 0.000000 25 C 2.086456 7.638338 5.231827 7.962362 0.000000 26 C 8.910548 3.036309 11.050024 1.402751 9.138068 27 C 7.909248 3.766181 9.655545 1.402996 7.705263 28 C 9.945706 4.417375 12.136949 2.424392 9.959435 29 C 9.056365 4.950155 10.877010 2.424381 8.658253 30 C 10.014949 5.216376 12.062681 2.800118 9.744607 31 C 11.244016 6.622179 13.321774 4.229539 10.822211 32 H 4.794930 4.236353 4.838301 5.688421 5.922337 33 H 3.253467 3.760962 6.105837 4.568845 3.887185 34 H 2.649698 4.450338 5.155370 5.915375 4.131559 35 H 6.296460 4.862256 5.744743 4.853033 6.445232 36 H 5.965823 5.804167 4.341031 6.371068 6.410204 37 H 6.875437 4.703477 5.955918 5.380502 7.494786 38 H 3.677339 5.577227 5.089499 5.509244 3.140624 39 H 4.578565 7.200835 3.377344 7.303194 4.142001 40 H 4.608502 8.508619 2.163202 9.947128 5.903385 41 H 5.545263 9.382661 2.145225 9.744565 5.239340 42 H 1.080819 6.883925 4.799561 8.189705 3.146438 43 H 7.554102 1.081048 9.791565 2.946807 8.431140 44 H 3.131292 8.473995 5.779870 8.548407 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557833 46 H 7.242749 4.021107 8.730730 2.146168 6.928691 47 H 10.835025 5.085875 13.139146 3.409993 10.907971 48 H 9.348532 5.891259 11.011166 3.410030 8.717488 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683146 4.819691 6.764296 6.054460 6.927077 34 H 6.965103 6.346831 8.177166 7.655769 8.485111 35 H 6.172715 4.650630 7.109567 5.830360 6.966615 36 H 7.656106 6.331385 8.707999 7.563928 8.671666 37 H 6.517085 5.586059 7.614780 6.830828 7.755662 38 H 6.852676 5.113898 7.689467 6.183299 7.402091 39 H 8.698088 6.868168 9.566562 7.931480 9.229652 40 H 11.132541 10.166387 12.354934 11.488462 12.522096 41 H 11.131428 9.359368 12.045108 10.421789 11.726097 42 H 9.227413 8.454228 10.345857 9.660414 10.545985 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726318 8.140507 10.438775 8.973532 10.097057 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238338 3.318475 0.000000 34 H 9.845509 2.588696 1.779431 0.000000 35 H 8.206778 3.061839 4.255807 4.713274 0.000000 36 H 9.946413 2.506726 4.733744 4.533274 1.776454 37 H 9.063138 2.488744 4.898481 4.857327 1.774752 38 H 8.563011 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279431 4.505828 4.629359 3.472626 40 H 13.870783 4.519247 6.127351 4.671392 6.490544 41 H 12.856731 5.778096 6.575077 6.176301 5.531638 42 H 11.823668 4.719347 3.650930 2.549127 6.701418 43 H 6.632340 5.176369 4.580343 5.216325 5.924736 44 H 11.079088 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848539 5.916310 7.000679 6.630309 46 H 4.602419 5.546955 4.307024 5.827667 3.809125 47 H 2.670549 8.961732 7.668998 9.029406 8.124978 48 H 2.672844 8.031254 6.531272 8.177485 6.058508 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081168 4.634548 2.417976 0.000000 40 H 5.014511 6.217109 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198408 43 H 6.851316 5.681487 6.554669 8.256404 9.349851 44 H 7.084247 8.241196 3.660986 4.503365 6.693393 45 H 7.965604 6.714157 7.399065 9.219558 11.192509 46 H 5.501272 4.985515 4.180587 5.836424 9.387928 47 H 9.694025 8.522920 8.729807 10.630688 13.272391 48 H 7.810884 7.253053 6.257792 7.893425 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425163 7.546616 0.000000 44 H 5.448616 4.162932 9.269430 0.000000 45 H 11.588277 9.300183 2.293901 10.228370 0.000000 46 H 8.327657 7.851265 4.769584 7.336078 4.296034 47 H 13.103423 11.190494 4.728493 11.396105 2.463272 48 H 10.347335 10.043435 6.330139 8.910690 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839250713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295641529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2319 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000000555 -0.000000404 2 9 0.000000093 -0.000000038 0.000000140 3 9 -0.000000223 0.000000873 0.000000499 4 8 -0.000000075 0.000000281 0.000000158 5 7 0.000000170 0.000000007 0.000000655 6 7 -0.000000278 -0.000000190 -0.000000329 7 7 0.000000245 0.000000178 0.000000586 8 7 0.000000408 0.000000063 0.000001027 9 7 -0.000000158 -0.000000464 -0.000000566 10 6 -0.000000016 0.000000087 0.000000086 11 6 -0.000000115 0.000000079 -0.000000139 12 6 0.000000230 -0.000000146 0.000000301 13 6 -0.000000125 0.000000344 0.000000202 14 6 -0.000000278 0.000000213 -0.000000411 15 6 0.000000094 -0.000000255 -0.000000408 16 6 0.000000028 0.000000257 0.000000206 17 6 -0.000000153 0.000000620 0.000000352 18 6 -0.000000048 -0.000000464 -0.000000512 19 6 -0.000000019 0.000000410 0.000000376 20 6 -0.000000197 0.000000818 0.000000378 21 6 0.000000333 0.000000107 0.000000808 22 6 0.000000112 -0.000000734 -0.000000314 23 6 -0.000000186 0.000000692 0.000000391 24 6 0.000000041 -0.000000440 -0.000000434 25 6 0.000000245 0.000000424 0.000001034 26 6 0.000000221 -0.000000683 -0.000000559 27 6 -0.000000101 -0.000000165 -0.000000512 28 6 0.000000052 -0.000000648 -0.000000698 29 6 0.000000023 -0.000000203 -0.000000403 30 6 -0.000000007 -0.000000449 -0.000000516 31 6 -0.000000007 -0.000000430 -0.000000608 32 1 -0.000000047 -0.000000052 -0.000000245 33 1 0.000000216 -0.000000200 0.000000246 34 1 0.000000230 -0.000000235 0.000000228 35 1 -0.000000345 0.000000303 -0.000000374 36 1 -0.000000340 0.000000403 -0.000000325 37 1 -0.000000360 0.000000145 -0.000000619 38 1 -0.000000008 0.000000337 0.000000323 39 1 -0.000000230 0.000000705 0.000000276 40 1 -0.000000013 0.000000327 0.000000347 41 1 -0.000000319 0.000001034 0.000000438 42 1 0.000000425 -0.000000103 0.000000698 43 1 0.000000254 -0.000000896 -0.000000457 44 1 0.000000293 0.000000454 0.000001102 45 1 0.000000110 -0.000000873 -0.000000650 46 1 -0.000000157 -0.000000043 -0.000000287 47 1 0.000000064 -0.000000864 -0.000000740 48 1 -0.000000170 -0.000000029 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 33 DE= 2.64D-11 DEPred=-3.31D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00333 0.00368 0.00538 0.00582 Eigenvalues --- 0.00844 0.01000 0.01315 0.01385 0.01511 Eigenvalues --- 0.01814 0.01875 0.01879 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02172 Eigenvalues --- 0.02180 0.02196 0.02205 0.02207 0.02223 Eigenvalues --- 0.02243 0.02252 0.02255 0.02266 0.02397 Eigenvalues --- 0.02454 0.02494 0.02511 0.02799 0.03969 Eigenvalues --- 0.04241 0.04873 0.05090 0.05409 0.05622 Eigenvalues --- 0.05672 0.05707 0.05940 0.06425 0.06646 Eigenvalues --- 0.07349 0.07939 0.08299 0.09235 0.12524 Eigenvalues --- 0.14652 0.15323 0.15772 0.15920 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16026 0.16081 0.16181 0.16774 0.17128 Eigenvalues --- 0.17286 0.19308 0.20362 0.22016 0.22251 Eigenvalues --- 0.22654 0.22783 0.23376 0.23870 0.24062 Eigenvalues --- 0.24480 0.24561 0.24803 0.24987 0.25049 Eigenvalues --- 0.25137 0.25307 0.25862 0.26265 0.27636 Eigenvalues --- 0.27710 0.28930 0.29652 0.30750 0.31729 Eigenvalues --- 0.32914 0.33061 0.34228 0.34449 0.34451 Eigenvalues --- 0.34547 0.34617 0.34756 0.34827 0.35340 Eigenvalues --- 0.35346 0.35352 0.35460 0.35470 0.35528 Eigenvalues --- 0.35660 0.35896 0.35947 0.36033 0.36195 Eigenvalues --- 0.37005 0.41220 0.41605 0.42412 0.42804 Eigenvalues --- 0.43342 0.44722 0.44757 0.45351 0.46074 Eigenvalues --- 0.46461 0.46991 0.47129 0.47423 0.47674 Eigenvalues --- 0.48154 0.49095 0.49569 0.50949 0.52318 Eigenvalues --- 0.53179 0.53702 0.54829 0.56264 0.60642 Eigenvalues --- 0.64749 0.66590 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.25583592D-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= 1.46020542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 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0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 0.00000 -0.00006 -0.00006 -2.95725 D90 0.18739 -0.00000 0.00000 -0.00006 -0.00006 0.18733 D91 0.20199 -0.00000 0.00000 -0.00007 -0.00007 0.20192 D92 -2.93661 -0.00000 0.00000 -0.00007 -0.00007 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.515215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671851 2.621701 2 9 0 -3.554165 -0.958772 1.771965 3 9 0 -6.963784 -0.889605 -1.441931 4 8 0 -0.771345 0.245914 -1.229453 5 7 0 -2.101963 1.983025 0.745706 6 7 0 1.547137 -1.082997 0.259973 7 7 0 -1.827003 2.687794 -0.372874 8 7 0 -3.686361 3.488529 0.624292 9 7 0 8.584631 0.992333 -1.721471 10 6 0 -1.491788 -0.228675 -0.118119 11 6 0 -0.879070 -1.600220 0.290943 12 6 0 -1.349056 0.787606 1.042880 13 6 0 -2.971508 -0.419822 -0.464535 14 6 0 -0.803575 -2.548627 -0.906792 15 6 0 0.480109 -1.430939 0.907695 16 6 0 -3.931949 -0.771248 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643290 -0.980275 1.083769 19 6 0 -5.275577 -0.934677 0.187752 20 6 0 -4.761711 -0.391399 -2.121648 21 6 0 -3.218917 2.462673 1.314820 22 6 0 2.395877 -1.261439 2.404869 23 6 0 -5.668770 -0.737673 -1.129736 24 6 0 3.928006 -0.574166 0.501537 25 6 0 -2.805259 3.579436 -0.398371 26 6 0 5.127236 -0.656729 1.224545 27 6 0 3.959578 -0.086135 -0.813464 28 6 0 6.326031 -0.253730 0.657984 29 6 0 5.153745 0.318093 -1.390304 30 6 0 6.345012 0.238219 -0.655519 31 6 0 7.579637 0.653822 -1.243927 32 1 0 -1.545340 -2.022945 1.050765 33 1 0 -0.293422 1.048728 1.149659 34 1 0 -1.717342 0.385030 1.985321 35 1 0 -0.124130 -2.144606 -1.658519 36 1 0 -1.791738 -2.677202 -1.356498 37 1 0 -0.434540 -3.527918 -0.590888 38 1 0 -0.965733 1.199983 -1.302740 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988686 -1.203343 0.958385 41 1 0 -5.104450 -0.247450 -3.140510 42 1 0 -3.640782 2.041824 2.216533 43 1 0 3.077524 -1.238525 3.243617 44 1 0 -2.874526 4.321619 -1.181318 45 1 0 5.129655 -1.051900 2.235742 46 1 0 3.029802 -0.028418 -1.369673 47 1 0 7.251781 -0.321577 1.220406 48 1 0 5.173440 0.698061 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998687 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322107 8.681570 3.059371 4.790861 7 N 5.881579 4.569559 6.350369 2.794802 1.350379 8 N 7.089616 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781285 15.664388 9.398591 11.012343 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813387 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952135 4.155613 6.402102 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990881 4.283513 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235585 9.933945 4.302822 5.604718 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380441 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050911 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.598999 11.068318 5.074718 6.554339 25 C 7.021854 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703885 12.383743 6.452141 7.710960 27 C 4.964234 7.993889 10.970887 4.760771 6.592018 28 C 6.083332 9.967764 13.469713 7.361034 8.720198 29 C 6.283836 9.351900 12.177673 5.927713 7.744665 30 C 6.763166 10.262513 13.379630 7.139468 8.738373 31 C 8.188651 11.647214 14.626430 8.360951 9.972902 32 H 2.800026 2.384946 6.071040 3.308501 4.055945 33 H 3.263175 3.879402 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993952 6.957212 2.513477 5.170053 36 H 4.824477 3.980758 5.472922 3.098701 5.121837 37 H 3.893427 4.681414 7.093377 3.842266 5.910776 38 H 5.155366 4.562238 6.353139 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034587 5.746301 4.830505 2.129497 43 H 2.451893 6.798773 11.086206 6.084875 6.591284 44 H 7.968120 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696694 12.641317 6.965178 7.982936 46 H 4.883532 7.354187 10.030884 3.813613 5.903874 47 H 6.790837 10.838759 14.473872 8.407996 9.645156 48 H 7.106844 9.817259 12.278597 6.077100 8.032505 6 7 8 9 10 6 N 0.000000 7 N 5.099429 0.000000 8 N 6.958525 2.256708 0.000000 9 N 7.599963 10.634633 12.740127 0.000000 10 C 3.179290 2.946703 4.380060 10.275982 0.000000 11 C 2.480918 4.441429 5.821286 10.016625 1.556885 12 C 3.535539 2.417334 3.596275 10.313180 1.549554 13 C 4.624161 3.312939 4.119680 11.709757 1.531703 14 C 3.005871 5.362143 6.863085 10.066802 2.545157 15 C 1.295822 4.891480 6.452980 8.858218 2.527075 16 C 5.492510 4.138799 4.269164 12.831141 2.571201 17 C 5.436372 3.613943 4.437416 12.071052 2.543256 18 C 1.375043 5.963226 7.761818 6.860035 4.371305 19 C 6.824707 5.032818 4.720268 14.123167 3.861225 20 C 6.778789 4.599146 4.873439 13.423847 3.838359 21 C 6.033220 2.199185 1.322011 12.276184 3.504232 22 C 2.313607 6.414438 7.919991 7.772184 4.748263 23 C 7.356620 5.202484 4.986717 14.370195 4.327774 24 C 2.446590 6.672713 8.631288 5.392572 5.466032 25 C 6.412102 1.323882 1.352939 11.754714 4.038002 26 C 3.732186 7.880293 9.758225 4.832391 6.767381 27 C 2.822388 6.432209 8.561877 4.835151 5.497382 28 C 4.866614 8.728528 10.688949 3.509380 7.856288 29 C 4.206435 7.441874 9.605089 3.512157 6.788264 30 C 5.059975 8.535932 10.622188 2.592457 7.869067 31 C 6.455177 9.663366 11.766414 1.163035 9.183517 32 H 3.327502 4.929213 5.928085 10.926734 2.142093 33 H 2.953549 2.712289 4.211967 9.330937 2.162197 34 H 3.973506 3.297852 3.919329 10.965390 2.202718 35 H 2.756948 5.282494 7.045064 9.256720 2.813203 36 H 4.037641 5.454534 6.747545 11.012162 2.760225 37 H 3.260160 6.373504 7.828252 10.151666 3.496611 38 H 3.737457 1.954486 4.043848 9.561794 1.929021 39 H 5.191933 3.529779 4.784937 11.344974 2.702396 40 H 7.569074 5.850880 5.236982 14.979458 4.725561 41 H 7.516983 5.197801 5.490197 13.818164 4.710258 42 H 6.364521 3.226779 2.151805 12.886816 3.901786 43 H 3.356844 7.249094 8.657715 7.743194 5.761916 44 H 7.130098 2.102444 2.147869 11.945216 4.873143 45 H 4.091340 8.317768 10.046611 5.636957 7.075441 46 H 2.442577 5.653314 7.839110 5.658782 4.695877 47 H 5.834823 9.696348 11.598069 3.486759 8.845918 48 H 4.840881 7.556602 9.770902 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878552 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366453 5.851266 4.278194 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821727 20 C 4.728292 4.801094 2.439602 4.668656 6.142819 21 C 4.798990 2.525110 3.396482 5.990206 5.385978 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476756 6.968530 5.316930 3.575894 25 C 5.569039 3.462953 4.003259 6.466714 6.132154 26 C 6.151219 6.637881 8.276398 6.579999 4.721820 27 C 5.188900 5.691312 6.947881 5.362854 4.108234 28 C 7.339022 7.754966 9.366529 7.651560 5.968500 29 C 6.549914 6.958970 8.211048 6.628841 5.493887 30 C 7.514187 7.898422 9.341683 7.676715 6.294983 31 C 8.887421 9.217860 10.634228 8.980400 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047591 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698745 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772950 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608805 5.716212 3.426368 5.364927 6.998279 42 H 4.959782 2.864006 3.700777 6.235154 5.545708 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180841 6.979217 45 H 6.339375 6.839620 8.562702 6.878876 4.850326 46 H 4.528519 5.065640 6.081792 4.610910 3.695186 47 H 8.283089 8.673880 10.361675 8.624006 6.869062 48 H 7.013772 7.379128 8.447626 6.965331 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.106000 6.802408 4.128210 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862446 7.702587 1.467792 9.215984 9.078859 25 C 4.579968 4.102869 7.257713 5.179115 4.750254 26 C 9.090140 9.070486 2.508881 10.458045 10.443116 27 C 8.026734 7.446675 2.476205 9.327944 8.824137 28 C 10.272504 10.047951 3.777796 11.631084 11.431681 29 C 9.340705 8.603732 3.756219 10.622168 9.967673 30 C 10.389081 9.843682 4.267622 11.710033 11.220750 31 C 11.727423 11.051832 5.697013 13.031867 12.416591 32 H 2.753924 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570081 5.448029 5.721976 34 H 2.914797 4.173433 4.657464 4.199275 5.170900 35 H 4.579859 3.813009 4.066255 5.604467 4.979495 36 H 3.405855 2.965029 5.338908 4.190255 3.825061 37 H 4.581052 4.600171 4.332205 5.546784 5.559261 38 H 3.984457 2.885441 4.844998 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064404 3.955763 5.098712 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629230 7.980413 5.938691 5.163160 45 H 9.233675 9.480847 2.741201 10.605510 10.828768 46 H 7.242453 6.469279 2.659850 8.498600 7.836127 47 H 11.216979 11.087228 4.657331 12.584790 12.469890 48 H 9.665544 8.670942 4.626316 10.889430 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807837 2.538196 9.735805 0.000000 25 C 2.086456 7.638328 5.231827 7.962355 0.000000 26 C 8.910504 3.036307 11.050020 1.402751 9.138021 27 C 7.909286 3.766188 9.655548 1.402996 7.705305 28 C 9.945668 4.417375 12.136944 2.424393 9.959393 29 C 9.056401 4.950162 10.877012 2.424381 8.658294 30 C 10.014948 5.216380 12.062678 2.800119 9.744605 31 C 11.244016 6.622183 13.321771 4.229539 10.822211 32 H 4.794930 4.236352 4.838304 5.688421 5.922336 33 H 3.253465 3.760952 6.105836 4.568841 3.887185 34 H 2.649697 4.450332 5.155368 5.915372 4.131559 35 H 6.296465 4.862257 5.744745 4.853034 6.445237 36 H 5.965827 5.804169 4.341034 6.371069 6.410207 37 H 6.875439 4.703482 5.955921 5.380507 7.494789 38 H 3.677342 5.577220 5.089499 5.509238 3.140627 39 H 4.578568 7.200833 3.377344 7.303191 4.142001 40 H 4.608507 8.508618 2.163202 9.947127 5.903386 41 H 5.545266 9.382660 2.145225 9.744563 5.239338 42 H 1.080819 6.883914 4.799568 8.189699 3.146438 43 H 7.554091 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779870 8.548400 1.081036 45 H 9.104887 2.747008 11.315086 2.163252 9.557755 46 H 7.242826 4.021115 8.730737 2.146168 6.928779 47 H 10.834965 5.085872 13.139137 3.409993 10.907905 48 H 9.348596 5.891266 11.011169 3.410030 8.717563 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683109 4.819728 6.764267 6.054492 6.927078 34 H 6.965076 6.346858 8.177145 7.655793 8.485113 35 H 6.172737 4.650601 7.109584 5.830334 6.966611 36 H 7.656127 6.331362 8.708015 7.563906 8.671663 37 H 6.517121 5.586026 7.614809 6.830798 7.755662 38 H 6.852651 5.113920 7.689444 6.183318 7.402086 39 H 8.698082 6.868169 9.566554 7.931479 9.229647 40 H 11.132535 10.166393 12.354929 11.488467 12.522096 41 H 11.131425 9.359368 12.045103 10.421787 11.726093 42 H 9.227370 8.454262 10.345821 9.660447 10.545983 43 H 2.935380 4.308819 4.267098 5.311024 5.297217 44 H 9.726269 8.140551 10.438731 8.973574 10.097054 45 H 1.085673 3.405795 2.134881 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238341 3.318472 0.000000 34 H 9.845512 2.588692 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713274 0.000000 36 H 9.946409 2.506726 4.733743 4.533272 1.776454 37 H 9.063136 2.488743 4.898480 4.857324 1.774752 38 H 8.563007 4.032641 2.547379 3.469929 3.467153 39 H 10.368891 4.279434 4.505827 4.629358 3.472633 40 H 13.870782 4.519248 6.127351 4.671392 6.490545 41 H 12.856725 5.778099 6.575076 6.176300 5.531644 42 H 11.823668 4.719347 3.650928 2.549126 6.701422 43 H 6.632349 5.176368 4.580335 5.216319 5.924737 44 H 11.079087 6.855831 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916247 7.000632 6.630350 46 H 4.602419 5.546944 4.307098 5.827718 3.809065 47 H 2.670549 8.961739 7.668952 9.029372 8.125005 48 H 2.672845 8.031245 6.531326 8.177525 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081174 4.634553 2.417974 0.000000 40 H 5.014510 6.217107 6.009884 4.953523 0.000000 41 H 4.478891 6.250608 4.754098 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239776 4.198416 43 H 6.851317 5.681491 6.554663 8.256402 9.349849 44 H 7.084251 8.241199 3.660989 4.503365 6.693394 45 H 7.965643 6.714222 7.399026 9.219552 11.192501 46 H 5.501225 4.985447 4.180640 5.836431 9.387940 47 H 9.694051 8.522965 8.729773 10.630678 13.272382 48 H 7.810846 7.253001 6.257827 7.893427 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300111 2.293879 10.228290 0.000000 46 H 8.327659 7.851335 4.769599 7.336169 4.296035 47 H 13.103416 11.190436 4.728488 11.396036 2.463270 48 H 10.347333 10.043493 6.330155 8.910770 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839814679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296205806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1521 403. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000128 -0.000000533 -0.000000352 2 9 0.000000091 -0.000000045 0.000000197 3 9 -0.000000182 0.000000866 0.000000498 4 8 -0.000000116 0.000000274 0.000000113 5 7 0.000000370 0.000000015 0.000000529 6 7 0.000000092 -0.000000278 -0.000000350 7 7 0.000000144 0.000000248 0.000000838 8 7 0.000000356 0.000000328 0.000000997 9 7 0.000000013 -0.000000415 -0.000000654 10 6 -0.000000015 0.000000238 0.000000112 11 6 -0.000000008 -0.000000216 -0.000000241 12 6 0.000000141 -0.000000028 0.000000286 13 6 -0.000000011 0.000000314 0.000000280 14 6 -0.000000358 0.000000304 -0.000000349 15 6 -0.000000196 -0.000000148 -0.000000230 16 6 -0.000000022 0.000000234 0.000000229 17 6 -0.000000193 0.000000622 0.000000224 18 6 0.000000176 -0.000000349 -0.000000298 19 6 -0.000000090 0.000000416 0.000000287 20 6 -0.000000225 0.000000805 0.000000369 21 6 0.000000363 -0.000000010 0.000000729 22 6 0.000000125 -0.000000681 -0.000000612 23 6 -0.000000156 0.000000704 0.000000476 24 6 -0.000000054 -0.000000477 -0.000000529 25 6 0.000000311 0.000000223 0.000000892 26 6 -0.000000039 -0.000000693 -0.000000620 27 6 -0.000000002 -0.000000227 -0.000000283 28 6 0.000000071 -0.000000725 -0.000000651 29 6 -0.000000204 -0.000000183 -0.000000412 30 6 -0.000000090 -0.000000456 -0.000000545 31 6 -0.000000078 -0.000000433 -0.000000560 32 1 -0.000000086 -0.000000113 -0.000000235 33 1 0.000000188 -0.000000191 0.000000238 34 1 0.000000242 -0.000000222 0.000000263 35 1 -0.000000315 0.000000326 -0.000000412 36 1 -0.000000359 0.000000396 -0.000000342 37 1 -0.000000341 0.000000132 -0.000000631 38 1 -0.000000011 0.000000298 0.000000341 39 1 -0.000000229 0.000000705 0.000000255 40 1 0.000000009 0.000000333 0.000000352 41 1 -0.000000296 0.000001030 0.000000456 42 1 0.000000382 -0.000000150 0.000000795 43 1 0.000000195 -0.000000915 -0.000000565 44 1 0.000000258 0.000000466 0.000001118 45 1 0.000000144 -0.000000918 -0.000000675 46 1 -0.000000096 0.000000017 -0.000000273 47 1 0.000000121 -0.000000896 -0.000000719 48 1 -0.000000147 0.000000007 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 34 DE= -2.05D-11 DEPred=-1.52D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00315 0.00363 0.00537 0.00568 Eigenvalues --- 0.00837 0.00998 0.01294 0.01391 0.01511 Eigenvalues --- 0.01814 0.01876 0.01881 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02173 Eigenvalues --- 0.02179 0.02196 0.02205 0.02207 0.02223 Eigenvalues --- 0.02243 0.02252 0.02255 0.02266 0.02400 Eigenvalues --- 0.02458 0.02491 0.02512 0.02796 0.03972 Eigenvalues --- 0.04242 0.04875 0.05087 0.05412 0.05620 Eigenvalues --- 0.05672 0.05708 0.05938 0.06416 0.06630 Eigenvalues --- 0.07352 0.07931 0.08293 0.09234 0.12506 Eigenvalues --- 0.14646 0.15317 0.15759 0.15912 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16080 0.16179 0.16760 0.17127 Eigenvalues --- 0.17304 0.19333 0.20342 0.21999 0.22224 Eigenvalues --- 0.22626 0.22751 0.23364 0.23875 0.24044 Eigenvalues --- 0.24495 0.24552 0.24806 0.24983 0.25044 Eigenvalues --- 0.25134 0.25307 0.25861 0.26271 0.27632 Eigenvalues --- 0.27691 0.28909 0.29652 0.30751 0.31719 Eigenvalues --- 0.32915 0.33073 0.34222 0.34449 0.34452 Eigenvalues --- 0.34547 0.34618 0.34754 0.34825 0.35339 Eigenvalues --- 0.35345 0.35352 0.35460 0.35470 0.35528 Eigenvalues --- 0.35662 0.35896 0.35946 0.36026 0.36195 Eigenvalues --- 0.37000 0.41207 0.41602 0.42416 0.42798 Eigenvalues --- 0.43331 0.44684 0.44752 0.45362 0.46073 Eigenvalues --- 0.46460 0.46989 0.47139 0.47431 0.47664 Eigenvalues --- 0.48151 0.49084 0.49578 0.50927 0.52310 Eigenvalues --- 0.53158 0.53698 0.54817 0.56258 0.60618 Eigenvalues --- 0.64766 0.66618 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.60574591D-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= 1.80682251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00001 -0.00001 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27256 D15 -0.20216 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00001 0.00001 3.12029 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 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0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.740055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671835 2.621709 2 9 0 -3.554165 -0.958758 1.771973 3 9 0 -6.963783 -0.889623 -1.441925 4 8 0 -0.771347 0.245910 -1.229454 5 7 0 -2.101966 1.983032 0.745693 6 7 0 1.547138 -1.082994 0.259978 7 7 0 -1.827006 2.687795 -0.372891 8 7 0 -3.686370 3.488529 0.624265 9 7 0 8.584633 0.992336 -1.721464 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290952 12 6 0 -1.349058 0.787616 1.042875 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548628 -0.906779 15 6 0 0.480110 -1.430930 0.907702 16 6 0 -3.931949 -0.771245 0.483801 17 6 0 -3.423574 -0.236801 -1.772291 18 6 0 2.643293 -0.980273 1.083772 19 6 0 -5.275576 -0.934679 0.187759 20 6 0 -4.761710 -0.391418 -2.121646 21 6 0 -3.218924 2.462679 1.314800 22 6 0 2.395881 -1.261431 2.404873 23 6 0 -5.668770 -0.737685 -1.129731 24 6 0 3.928008 -0.574167 0.501538 25 6 0 -2.805266 3.579433 -0.398397 26 6 0 5.127247 -0.656798 1.224522 27 6 0 3.959570 -0.086070 -0.813438 28 6 0 6.326044 -0.253798 0.657962 29 6 0 5.153738 0.318160 -1.390277 30 6 0 6.345014 0.238219 -0.655515 31 6 0 7.579639 0.653824 -1.243922 32 1 0 -1.545339 -2.022938 1.050775 33 1 0 -0.293424 1.048741 1.149651 34 1 0 -1.717343 0.385047 1.985319 35 1 0 -0.124130 -2.144608 -1.658509 36 1 0 -1.791736 -2.677206 -1.356484 37 1 0 -0.434536 -3.527916 -0.590872 38 1 0 -0.965737 1.199979 -1.302747 39 1 0 -2.690567 0.027762 -2.526460 40 1 0 -5.988685 -1.203339 0.958393 41 1 0 -5.104450 -0.247478 -3.140509 42 1 0 -3.640790 2.041834 2.216514 43 1 0 3.077530 -1.238510 3.243619 44 1 0 -2.874533 4.321610 -1.181348 45 1 0 5.129673 -1.052026 2.235697 46 1 0 3.029787 -0.028303 -1.369630 47 1 0 7.251801 -0.321698 1.220365 48 1 0 5.173425 0.698180 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998692 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059374 4.790866 7 N 5.881584 4.569558 6.350373 2.794802 1.350379 8 N 7.089622 4.594897 5.846263 4.737954 2.188973 9 N 9.349290 12.781287 15.664392 9.398596 11.012345 10 C 3.820458 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595803 2.905839 6.364944 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155617 6.402099 2.813289 4.995240 15 C 1.751119 4.152744 7.824660 2.990882 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933946 4.302825 5.604726 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575356 21 C 5.875439 3.468086 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050915 5.788786 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599002 11.068319 5.074722 6.554347 25 C 7.021859 5.085915 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383747 6.452155 7.710999 27 C 4.964231 7.993881 10.970886 4.760762 6.591987 28 C 6.083331 9.967773 13.469718 7.361047 8.720232 29 C 6.283833 9.351893 12.177673 5.927708 7.744637 30 C 6.763163 10.262514 13.379633 7.139473 8.738377 31 C 8.188649 11.647215 14.626434 8.360956 9.972905 32 H 2.800027 2.384950 6.071038 3.308501 4.055947 33 H 3.263181 3.879402 7.413988 2.555991 2.075308 34 H 3.271472 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993954 6.957208 2.513474 5.170051 36 H 4.824477 3.980761 5.472918 3.098699 5.121837 37 H 3.893426 4.681420 7.093374 3.842264 5.910776 38 H 5.155369 4.562237 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393760 42 H 5.761698 3.034580 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084878 6.591293 44 H 7.968125 6.088209 6.629239 4.586615 3.127187 45 H 4.444326 8.696710 12.641320 6.965196 7.983000 46 H 4.883529 7.354171 10.030879 3.813589 5.903808 47 H 6.790837 10.838773 14.473879 8.408014 9.645209 48 H 7.106840 9.817246 12.278596 6.077087 8.032454 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634635 12.740131 0.000000 10 C 3.179291 2.946704 4.380058 10.275985 0.000000 11 C 2.480918 4.441431 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313181 1.549554 13 C 4.624162 3.312941 4.119676 11.709760 1.531702 14 C 3.005868 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527076 16 C 5.492511 4.138800 4.269159 12.831144 2.571201 17 C 5.436371 3.613947 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720263 14.123170 3.861225 20 C 6.778788 4.599150 4.873435 13.423852 3.838359 21 C 6.033224 2.199185 1.322011 12.276188 3.504229 22 C 2.313607 6.414447 7.920003 7.772180 4.748267 23 C 7.356619 5.202487 4.986712 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392571 5.466035 25 C 6.412106 1.323881 1.352939 11.754718 4.038000 26 C 3.732181 7.880334 9.758273 4.832391 6.767393 27 C 2.822394 6.432175 8.561842 4.835151 5.497374 28 C 4.866611 8.728565 10.688993 3.509380 7.856299 29 C 4.206440 7.441843 9.605057 3.512157 6.788257 30 C 5.059976 8.535937 10.622195 2.592457 7.869070 31 C 6.455178 9.663369 11.766420 1.163035 9.183520 32 H 3.327502 4.929216 5.928085 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330938 2.162198 34 H 3.973510 3.297852 3.919329 10.965389 2.202718 35 H 2.756946 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760224 37 H 3.260156 6.373504 7.828249 10.151667 3.496611 38 H 3.737461 1.954486 4.043845 9.561800 1.929021 39 H 5.191932 3.529784 4.784935 11.344980 2.702396 40 H 7.569074 5.850881 5.236977 14.979460 4.725561 41 H 7.516982 5.197805 5.490194 13.818170 4.710258 42 H 6.364526 3.226778 2.151805 12.886819 3.901783 43 H 3.356844 7.249102 8.657728 7.743186 5.761919 44 H 7.130102 2.102444 2.147869 11.945221 4.873143 45 H 4.091330 8.317834 10.046689 5.636958 7.075458 46 H 2.442589 5.653239 7.839036 5.658782 4.695857 47 H 5.834818 9.696404 11.598135 3.486759 8.845934 48 H 4.840888 7.556544 9.770840 3.491782 7.107894 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372079 2.449344 4.878694 5.821727 20 C 4.728290 4.801095 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912638 4.480870 6.144156 4.781257 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476762 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637911 8.276407 6.579977 4.721816 27 C 5.188905 5.691288 6.947875 5.362876 4.108238 28 C 7.339018 7.754991 9.366538 7.651542 5.968497 29 C 6.549920 6.958949 8.211044 6.628861 5.493889 30 C 7.514188 7.898425 9.341686 7.676715 6.294983 31 C 8.887422 9.217862 10.634232 8.980402 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174951 2.608766 34 H 2.741323 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710993 3.772948 3.728034 39 H 3.724197 3.888082 2.128570 3.580767 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608803 5.716214 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342578 7.142233 5.831395 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979218 45 H 6.339363 6.839668 8.562713 6.878836 4.850317 46 H 4.528531 5.065588 6.081779 4.610956 3.695193 47 H 8.283083 8.673918 10.361687 8.623979 6.869058 48 H 7.013781 7.379091 8.447618 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414268 4.105997 6.802417 4.128205 4.726015 22 C 6.631156 7.236340 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102869 7.257722 5.179113 4.750254 26 C 9.090149 9.070492 2.508880 10.458051 10.443120 27 C 8.026728 7.446672 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843686 4.267621 11.710035 11.220754 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832461 4.316581 3.980424 4.803245 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914798 4.173434 4.657470 4.199277 5.170902 35 H 4.579858 3.813004 4.066253 5.604465 4.979490 36 H 3.405855 2.965024 5.338905 4.190254 3.825056 37 H 4.581054 4.600167 4.332199 5.546785 5.559256 38 H 3.984457 2.885441 4.845004 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598906 7.064413 3.955755 5.098706 43 H 7.547696 8.272069 2.218150 8.899717 9.537154 44 H 5.461504 4.629231 7.980422 5.938690 5.163161 45 H 9.233686 9.480854 2.741198 10.605519 10.828772 46 H 7.242440 6.469271 2.659850 8.498590 7.836122 47 H 11.216991 11.087237 4.657330 12.584800 12.469898 48 H 9.665535 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825195 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638338 5.231827 7.962365 0.000000 26 C 8.910548 3.036309 11.050024 1.402751 9.138068 27 C 7.909254 3.766182 9.655546 1.402996 7.705270 28 C 9.945707 4.417375 12.136949 2.424392 9.959436 29 C 9.056372 4.950156 10.877011 2.424381 8.658260 30 C 10.014953 5.216376 12.062681 2.800118 9.744612 31 C 11.244020 6.622179 13.321774 4.229539 10.822216 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760962 6.105837 4.568848 3.887185 34 H 2.649698 4.450339 5.155370 5.915377 4.131559 35 H 6.296460 4.862256 5.744742 4.853032 6.445232 36 H 5.965823 5.804167 4.341031 6.371067 6.410204 37 H 6.875437 4.703477 5.955918 5.380501 7.494786 38 H 3.677339 5.577226 5.089498 5.509245 3.140624 39 H 4.578566 7.200834 3.377344 7.303193 4.142001 40 H 4.608502 8.508620 2.163202 9.947129 5.903384 41 H 5.545263 9.382661 2.145225 9.744564 5.239340 42 H 1.080819 6.883926 4.799561 8.189708 3.146438 43 H 7.554103 1.081048 9.791566 2.946808 8.431141 44 H 3.131292 8.473995 5.779870 8.548410 1.081036 45 H 9.104959 2.747015 11.315091 2.163251 9.557830 46 H 7.242758 4.021108 8.730731 2.146168 6.928701 47 H 10.835025 5.085875 13.139145 3.409993 10.907970 48 H 9.348541 5.891259 11.011166 3.410030 8.717498 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683146 4.819697 6.764298 6.054466 6.927080 34 H 6.965103 6.346836 8.177167 7.655773 8.485114 35 H 6.172716 4.650627 7.109567 5.830357 6.966613 36 H 7.656107 6.331383 8.707999 7.563925 8.671665 37 H 6.517086 5.586055 7.614780 6.830824 7.755660 38 H 6.852676 5.113902 7.689467 6.183303 7.402093 39 H 8.698087 6.868168 9.566561 7.931479 9.229652 40 H 11.132542 10.166388 12.354935 11.488463 12.522098 41 H 11.131428 9.359368 12.045107 10.421789 11.726096 42 H 9.227413 8.454234 10.345859 9.660420 10.545989 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726318 8.140514 10.438776 8.973539 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238342 3.318475 0.000000 34 H 9.845512 2.588696 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533274 1.776454 37 H 9.063136 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467149 39 H 10.368896 4.279431 4.505828 4.629359 3.472625 40 H 13.870784 4.519247 6.127352 4.671393 6.490544 41 H 12.856730 5.778096 6.575077 6.176301 5.531637 42 H 11.823672 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580344 5.216326 5.924736 44 H 11.079093 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848539 5.916308 7.000677 6.630311 46 H 4.602419 5.546954 4.307033 5.827673 3.809119 47 H 2.670549 8.961733 7.668998 9.029406 8.124979 48 H 2.672844 8.031254 6.531280 8.177491 6.058503 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081168 4.634547 2.417975 0.000000 40 H 5.014511 6.217109 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198408 43 H 6.851316 5.681488 6.554668 8.256403 9.349852 44 H 7.084247 8.241196 3.660987 4.503366 6.693393 45 H 7.965606 6.714160 7.399063 9.219557 11.192510 46 H 5.501267 4.985508 4.180593 5.836425 9.387930 47 H 9.694025 8.522921 8.729806 10.630687 13.272392 48 H 7.810880 7.253046 6.257797 7.893425 11.812406 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425163 7.546617 0.000000 44 H 5.448615 4.162932 9.269430 0.000000 45 H 11.588277 9.300181 2.293899 10.228367 0.000000 46 H 8.327656 7.851274 4.769585 7.336089 4.296034 47 H 13.103422 11.190493 4.728493 11.396104 2.463272 48 H 10.347335 10.043443 6.330140 8.910701 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838427051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294817897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3367 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000138 -0.000000626 -0.000000350 2 9 0.000000111 -0.000000037 0.000000158 3 9 -0.000000208 0.000000878 0.000000504 4 8 -0.000000052 0.000000304 0.000000170 5 7 0.000000087 0.000000029 0.000000597 6 7 -0.000000228 -0.000000151 -0.000000358 7 7 0.000000309 0.000000217 0.000000595 8 7 0.000000402 0.000000072 0.000001110 9 7 -0.000000141 -0.000000457 -0.000000576 10 6 -0.000000048 0.000000122 0.000000071 11 6 -0.000000155 0.000000125 -0.000000170 12 6 0.000000207 -0.000000163 0.000000277 13 6 -0.000000122 0.000000347 0.000000226 14 6 -0.000000258 0.000000206 -0.000000430 15 6 0.000000143 -0.000000244 -0.000000419 16 6 0.000000026 0.000000258 0.000000202 17 6 -0.000000179 0.000000625 0.000000326 18 6 -0.000000068 -0.000000550 -0.000000506 19 6 -0.000000048 0.000000411 0.000000352 20 6 -0.000000194 0.000000815 0.000000393 21 6 0.000000329 0.000000087 0.000000846 22 6 0.000000099 -0.000000659 -0.000000312 23 6 -0.000000186 0.000000683 0.000000389 24 6 0.000000086 -0.000000441 -0.000000398 25 6 0.000000279 0.000000325 0.000000967 26 6 0.000000153 -0.000000688 -0.000000567 27 6 -0.000000140 -0.000000197 -0.000000462 28 6 0.000000028 -0.000000652 -0.000000650 29 6 0.000000025 -0.000000206 -0.000000437 30 6 0.000000024 -0.000000434 -0.000000530 31 6 -0.000000025 -0.000000442 -0.000000600 32 1 -0.000000059 -0.000000057 -0.000000219 33 1 0.000000245 -0.000000206 0.000000247 34 1 0.000000228 -0.000000250 0.000000240 35 1 -0.000000352 0.000000297 -0.000000361 36 1 -0.000000344 0.000000404 -0.000000317 37 1 -0.000000358 0.000000142 -0.000000613 38 1 0.000000004 0.000000343 0.000000316 39 1 -0.000000233 0.000000704 0.000000281 40 1 -0.000000010 0.000000327 0.000000351 41 1 -0.000000317 0.000001033 0.000000443 42 1 0.000000422 -0.000000099 0.000000691 43 1 0.000000212 -0.000000883 -0.000000490 44 1 0.000000292 0.000000467 0.000001092 45 1 0.000000119 -0.000000851 -0.000000687 46 1 -0.000000150 -0.000000044 -0.000000291 47 1 0.000000075 -0.000000863 -0.000000743 48 1 -0.000000167 -0.000000021 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000042 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 DE= -4.09D-12 DEPred=-1.74D-11 R= 2.35D-01 Trust test= 2.35D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00340 0.00371 0.00538 0.00581 Eigenvalues --- 0.00842 0.01002 0.01322 0.01396 0.01511 Eigenvalues --- 0.01815 0.01877 0.01881 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02173 Eigenvalues --- 0.02179 0.02196 0.02206 0.02208 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02266 0.02403 Eigenvalues --- 0.02464 0.02493 0.02513 0.02797 0.03972 Eigenvalues --- 0.04242 0.04876 0.05093 0.05414 0.05623 Eigenvalues --- 0.05672 0.05708 0.05946 0.06429 0.06651 Eigenvalues --- 0.07352 0.07941 0.08303 0.09238 0.12527 Eigenvalues --- 0.14655 0.15349 0.15783 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16026 0.16081 0.16177 0.16778 0.17126 Eigenvalues --- 0.17304 0.19334 0.20381 0.22022 0.22258 Eigenvalues --- 0.22660 0.22793 0.23378 0.23877 0.24076 Eigenvalues --- 0.24491 0.24571 0.24800 0.24988 0.25054 Eigenvalues --- 0.25137 0.25307 0.25863 0.26270 0.27640 Eigenvalues --- 0.27708 0.28923 0.29654 0.30751 0.31737 Eigenvalues --- 0.32935 0.33073 0.34227 0.34449 0.34453 Eigenvalues --- 0.34550 0.34631 0.34756 0.34826 0.35341 Eigenvalues --- 0.35345 0.35354 0.35460 0.35470 0.35529 Eigenvalues --- 0.35662 0.35897 0.35949 0.36029 0.36202 Eigenvalues --- 0.37002 0.41210 0.41599 0.42410 0.42805 Eigenvalues --- 0.43346 0.44733 0.44765 0.45362 0.46072 Eigenvalues --- 0.46462 0.47008 0.47152 0.47436 0.47670 Eigenvalues --- 0.48166 0.49092 0.49587 0.50998 0.52315 Eigenvalues --- 0.53182 0.53706 0.54856 0.56266 0.60618 Eigenvalues --- 0.64765 0.66690 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.55698097D-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: 0.50014 0.49986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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-3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.476258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671840 2.621706 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963783 -0.889616 -1.441929 4 8 0 -0.771347 0.245913 -1.229453 5 7 0 -2.101966 1.983029 0.745700 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827007 2.687795 -0.372881 8 7 0 -3.686367 3.488530 0.624281 9 7 0 8.584634 0.992330 -1.721469 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600217 0.290947 12 6 0 -1.349058 0.787612 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906786 15 6 0 0.480110 -1.430933 0.907698 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423574 -0.236794 -1.772292 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934679 0.187755 20 6 0 -4.761710 -0.391409 -2.121647 21 6 0 -3.218922 2.462676 1.314812 22 6 0 2.395879 -1.261433 2.404871 23 6 0 -5.668770 -0.737680 -1.129735 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579435 -0.398382 26 6 0 5.127242 -0.656763 1.224534 27 6 0 3.959575 -0.086104 -0.813452 28 6 0 6.326038 -0.253764 0.657973 29 6 0 5.153743 0.318124 -1.390291 30 6 0 6.345014 0.238217 -0.655517 31 6 0 7.579639 0.653820 -1.243925 32 1 0 -1.545339 -2.022941 1.050770 33 1 0 -0.293425 1.048736 1.149656 34 1 0 -1.717344 0.385038 1.985320 35 1 0 -0.124130 -2.144604 -1.658515 36 1 0 -1.791736 -2.677203 -1.356491 37 1 0 -0.434536 -3.527915 -0.590881 38 1 0 -0.965736 1.199983 -1.302743 39 1 0 -2.690567 0.027772 -2.526460 40 1 0 -5.988685 -1.203344 0.958388 41 1 0 -5.104450 -0.247465 -3.140510 42 1 0 -3.640787 2.041829 2.216525 43 1 0 3.077526 -1.238515 3.243618 44 1 0 -2.874532 4.321615 -1.181331 45 1 0 5.129664 -1.051961 2.235721 46 1 0 3.029796 -0.028362 -1.369652 47 1 0 7.251791 -0.321638 1.220386 48 1 0 5.173434 0.698117 -2.406815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790865 7 N 5.881580 4.569558 6.350371 2.794802 1.350379 8 N 7.089618 4.594900 5.846267 4.737956 2.188973 9 N 9.349291 12.781287 15.664391 9.398595 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235587 9.933946 4.302824 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875434 3.468090 5.732492 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050913 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074721 6.554346 25 C 7.021855 5.085916 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452149 7.710981 27 C 4.964233 7.993886 10.970887 4.760768 6.592006 28 C 6.083332 9.967769 13.469716 7.361041 8.720218 29 C 6.283834 9.351898 12.177674 5.927712 7.744655 30 C 6.763165 10.262515 13.379632 7.139472 8.738379 31 C 8.188650 11.647216 14.626433 8.360955 9.972908 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957210 2.513475 5.170052 36 H 4.824477 3.980759 5.472919 3.098700 5.121837 37 H 3.893428 4.681417 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034585 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084876 6.591288 44 H 7.968121 6.088211 6.629240 4.586617 3.127186 45 H 4.444326 8.696702 12.641318 6.965187 7.982969 46 H 4.883531 7.354180 10.030883 3.813603 5.903845 47 H 6.790837 10.838767 14.473876 8.408006 9.645185 48 H 7.106842 9.817254 12.278597 6.077096 8.032484 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634639 12.740134 0.000000 10 C 3.179291 2.946703 4.380060 10.275985 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535542 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312940 4.119679 11.709760 1.531703 14 C 3.005869 5.362143 6.863083 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269162 12.831144 2.571201 17 C 5.436372 3.613945 4.437416 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860034 4.371307 19 C 6.824708 5.032819 4.720267 14.123170 3.861225 20 C 6.778789 4.599148 4.873439 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276190 3.504231 22 C 2.313607 6.414442 7.919997 7.772182 4.748265 23 C 7.356620 5.202485 4.986716 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754721 4.038001 26 C 3.732184 7.880316 9.758251 4.832391 6.767388 27 C 2.822391 6.432196 8.561863 4.835151 5.497379 28 C 4.866612 8.728549 10.688974 3.509380 7.856294 29 C 4.206438 7.441863 9.605078 3.512157 6.788262 30 C 5.059975 8.535938 10.622195 2.592457 7.869070 31 C 6.455178 9.663372 11.766421 1.163035 9.183520 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953554 2.712288 4.211967 9.330941 2.162198 34 H 3.973509 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282492 7.045061 9.256721 2.813202 36 H 4.037640 5.454534 6.747544 11.012163 2.760225 37 H 3.260157 6.373504 7.828251 10.151664 3.496611 38 H 3.737460 1.954486 4.043847 9.561800 1.929021 39 H 5.191933 3.529781 4.784937 11.344978 2.702396 40 H 7.569074 5.850881 5.236981 14.979460 4.725561 41 H 7.516983 5.197803 5.490197 13.818168 4.710258 42 H 6.364525 3.226778 2.151805 12.886821 3.901785 43 H 3.356844 7.249098 8.657721 7.743190 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873143 45 H 4.091335 8.317803 10.046651 5.636958 7.075450 46 H 2.442583 5.653281 7.839077 5.658782 4.695869 47 H 5.834820 9.696379 11.598104 3.486759 8.845927 48 H 4.840884 7.556578 9.770876 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151216 6.637898 8.276403 6.579988 4.721818 27 C 5.188903 5.691303 6.947879 5.362863 4.108236 28 C 7.339020 7.754980 9.366534 7.651550 5.968498 29 C 6.549917 6.958962 8.211047 6.628850 5.493888 30 C 7.514188 7.898426 9.341685 7.676714 6.294983 31 C 8.887421 9.217864 10.634231 8.980399 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545709 43 H 4.950125 5.342574 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339369 6.839645 8.562707 6.878856 4.850321 46 H 4.528525 5.065617 6.081787 4.610932 3.695190 47 H 8.283086 8.673901 10.361682 8.623992 6.869060 48 H 7.013776 7.379113 8.447623 6.965346 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.106000 6.802414 4.128209 4.726018 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102870 7.257719 5.179114 4.750255 26 C 9.090145 9.070490 2.508880 10.458049 10.443118 27 C 8.026732 7.446675 2.476205 9.327943 8.824137 28 C 10.272508 10.047955 3.777795 11.631088 11.431684 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051835 5.697013 13.031869 12.416594 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570087 5.448030 5.721977 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064410 3.955761 5.098711 43 H 7.547694 8.272068 2.218150 8.899716 9.537153 44 H 5.461505 4.629231 7.980419 5.938690 5.163161 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242448 6.469276 2.659850 8.498596 7.836125 47 H 11.216985 11.087233 4.657331 12.584796 12.469895 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231828 7.962363 0.000000 26 C 8.910528 3.036308 11.050022 1.402751 9.138047 27 C 7.909273 3.766185 9.655548 1.402996 7.705292 28 C 9.945690 4.417375 12.136947 2.424393 9.959418 29 C 9.056391 4.950159 10.877012 2.424381 8.658282 30 C 10.014954 5.216378 12.062681 2.800118 9.744613 31 C 11.244022 6.622181 13.321774 4.229539 10.822218 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568847 3.887185 34 H 2.649698 4.450335 5.155369 5.915376 4.131559 35 H 6.296463 4.862257 5.744743 4.853032 6.445234 36 H 5.965826 5.804168 4.341032 6.371067 6.410206 37 H 6.875439 4.703480 5.955919 5.380502 7.494788 38 H 3.677341 5.577223 5.089499 5.509243 3.140626 39 H 4.578568 7.200833 3.377343 7.303193 4.142002 40 H 4.608506 8.508619 2.163202 9.947129 5.903385 41 H 5.545266 9.382660 2.145225 9.744564 5.239340 42 H 1.080819 6.883919 4.799566 8.189705 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431135 44 H 3.131292 8.473990 5.779870 8.548408 1.081036 45 H 9.104924 2.747011 11.315088 2.163252 9.557794 46 H 7.242796 4.021112 8.730735 2.146168 6.928744 47 H 10.834997 5.085873 13.139142 3.409993 10.907940 48 H 9.348573 5.891263 11.011169 3.410030 8.717536 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126234 8.077305 7.504470 8.383432 33 H 5.683130 4.819716 6.764285 6.054483 6.927082 34 H 6.965091 6.346850 8.177158 7.655786 8.485116 35 H 6.172726 4.650613 7.109575 5.830344 6.966611 36 H 7.656117 6.331371 8.708006 7.563914 8.671663 37 H 6.517103 5.586038 7.614793 6.830808 7.755659 38 H 6.852665 5.113913 7.689457 6.183313 7.402092 39 H 8.698085 6.868169 9.566559 7.931480 9.229650 40 H 11.132539 10.166391 12.354933 11.488466 12.522098 41 H 11.131426 9.359369 12.045106 10.421788 11.726095 42 H 9.227393 8.454251 10.345842 9.660437 10.545989 43 H 2.935382 4.308814 4.267098 5.311018 5.297214 44 H 9.726296 8.140537 10.438756 8.973562 10.097062 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713274 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563013 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279432 4.505828 4.629358 3.472628 40 H 13.870785 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778098 6.575076 6.176301 5.531639 42 H 11.823674 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580339 5.216322 5.924737 44 H 11.079095 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916279 7.000656 6.630331 46 H 4.602419 5.546949 4.307069 5.827698 3.809090 47 H 2.670549 8.961736 7.668977 9.029391 8.124992 48 H 2.672844 8.031249 6.531307 8.177511 6.058482 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499983 5.239775 4.198413 43 H 6.851317 5.681490 6.554665 8.256402 9.349850 44 H 7.084249 8.241198 3.660988 4.503366 6.693393 45 H 7.965624 6.714190 7.399045 9.219555 11.192505 46 H 5.501245 4.985474 4.180620 5.836429 9.387936 47 H 9.694038 8.522942 8.729792 10.630683 13.272387 48 H 7.810862 7.253020 6.257816 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588277 9.300146 2.293889 10.228330 0.000000 46 H 8.327658 7.851308 4.769592 7.336134 4.296035 47 H 13.103420 11.190466 4.728490 11.396073 2.463271 48 H 10.347335 10.043472 6.330148 8.910742 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838070556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294461593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3394 3196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000104 -0.000000548 -0.000000389 2 9 0.000000098 -0.000000037 0.000000166 3 9 -0.000000198 0.000000872 0.000000502 4 8 -0.000000087 0.000000291 0.000000125 5 7 0.000000317 0.000000023 0.000000547 6 7 0.000000002 -0.000000182 -0.000000329 7 7 0.000000173 0.000000204 0.000000725 8 7 0.000000350 0.000000230 0.000000970 9 7 -0.000000024 -0.000000421 -0.000000634 10 6 -0.000000016 0.000000160 0.000000121 11 6 -0.000000075 -0.000000005 -0.000000205 12 6 0.000000170 -0.000000077 0.000000286 13 6 -0.000000059 0.000000332 0.000000234 14 6 -0.000000304 0.000000235 -0.000000394 15 6 -0.000000113 -0.000000266 -0.000000273 16 6 -0.000000024 0.000000235 0.000000250 17 6 -0.000000189 0.000000628 0.000000266 18 6 0.000000107 -0.000000430 -0.000000382 19 6 -0.000000057 0.000000416 0.000000319 20 6 -0.000000233 0.000000806 0.000000387 21 6 0.000000362 0.000000010 0.000000784 22 6 0.000000134 -0.000000682 -0.000000534 23 6 -0.000000154 0.000000697 0.000000422 24 6 -0.000000056 -0.000000447 -0.000000512 25 6 0.000000308 0.000000302 0.000000985 26 6 0.000000014 -0.000000703 -0.000000611 27 6 -0.000000039 -0.000000209 -0.000000332 28 6 0.000000074 -0.000000705 -0.000000604 29 6 -0.000000171 -0.000000205 -0.000000419 30 6 -0.000000060 -0.000000441 -0.000000558 31 6 -0.000000039 -0.000000437 -0.000000581 32 1 -0.000000065 -0.000000079 -0.000000227 33 1 0.000000206 -0.000000210 0.000000237 34 1 0.000000234 -0.000000241 0.000000251 35 1 -0.000000329 0.000000315 -0.000000391 36 1 -0.000000355 0.000000401 -0.000000330 37 1 -0.000000351 0.000000136 -0.000000620 38 1 -0.000000005 0.000000319 0.000000331 39 1 -0.000000220 0.000000705 0.000000269 40 1 0.000000002 0.000000331 0.000000350 41 1 -0.000000304 0.000001031 0.000000450 42 1 0.000000387 -0.000000126 0.000000771 43 1 0.000000208 -0.000000900 -0.000000519 44 1 0.000000274 0.000000459 0.000001113 45 1 0.000000142 -0.000000895 -0.000000667 46 1 -0.000000102 -0.000000007 -0.000000277 47 1 0.000000115 -0.000000885 -0.000000733 48 1 -0.000000147 0.000000001 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 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 36 DE= -1.68D-11 DEPred=-1.48D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00318 0.00363 0.00539 0.00564 Eigenvalues --- 0.00834 0.00998 0.01295 0.01397 0.01511 Eigenvalues --- 0.01815 0.01873 0.01885 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02173 Eigenvalues --- 0.02179 0.02196 0.02206 0.02207 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02402 Eigenvalues --- 0.02463 0.02491 0.02512 0.02796 0.03971 Eigenvalues --- 0.04242 0.04875 0.05089 0.05416 0.05621 Eigenvalues --- 0.05673 0.05708 0.05943 0.06419 0.06635 Eigenvalues --- 0.07353 0.07934 0.08297 0.09234 0.12504 Eigenvalues --- 0.14648 0.15328 0.15765 0.15911 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16080 0.16175 0.16769 0.17125 Eigenvalues --- 0.17318 0.19346 0.20349 0.22003 0.22226 Eigenvalues --- 0.22633 0.22751 0.23365 0.23871 0.24047 Eigenvalues --- 0.24515 0.24554 0.24807 0.24983 0.25045 Eigenvalues --- 0.25135 0.25308 0.25861 0.26270 0.27635 Eigenvalues --- 0.27692 0.28910 0.29654 0.30749 0.31726 Eigenvalues --- 0.32929 0.33078 0.34224 0.34449 0.34453 Eigenvalues --- 0.34551 0.34632 0.34754 0.34826 0.35338 Eigenvalues --- 0.35343 0.35351 0.35460 0.35472 0.35529 Eigenvalues --- 0.35666 0.35896 0.35947 0.36025 0.36203 Eigenvalues --- 0.36996 0.41189 0.41598 0.42423 0.42800 Eigenvalues --- 0.43333 0.44687 0.44763 0.45363 0.46068 Eigenvalues --- 0.46462 0.46998 0.47151 0.47438 0.47660 Eigenvalues --- 0.48169 0.49081 0.49589 0.50999 0.52322 Eigenvalues --- 0.53170 0.53704 0.54839 0.56267 0.60628 Eigenvalues --- 0.64786 0.66698 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.74174798D-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= 1.71316260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.934151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671837 2.621708 2 9 0 -3.554164 -0.958761 1.771971 3 9 0 -6.963784 -0.889619 -1.441926 4 8 0 -0.771347 0.245910 -1.229454 5 7 0 -2.101965 1.983030 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827005 2.687794 -0.372888 8 7 0 -3.686368 3.488529 0.624269 9 7 0 8.584633 0.992335 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290950 12 6 0 -1.349058 0.787614 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906782 15 6 0 0.480110 -1.430932 0.907701 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423574 -0.236799 -1.772291 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761711 -0.391414 -2.121646 21 6 0 -3.218923 2.462678 1.314804 22 6 0 2.395880 -1.261431 2.404872 23 6 0 -5.668770 -0.737683 -1.129732 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805264 3.579433 -0.398392 26 6 0 5.127245 -0.656786 1.224526 27 6 0 3.959571 -0.086081 -0.813443 28 6 0 6.326041 -0.253786 0.657966 29 6 0 5.153739 0.318148 -1.390281 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653824 -1.243923 32 1 0 -1.545339 -2.022939 1.050773 33 1 0 -0.293424 1.048738 1.149653 34 1 0 -1.717343 0.385043 1.985319 35 1 0 -0.124131 -2.144608 -1.658511 36 1 0 -1.791736 -2.677206 -1.356486 37 1 0 -0.434537 -3.527917 -0.590874 38 1 0 -0.965736 1.199979 -1.302746 39 1 0 -2.690567 0.027766 -2.526460 40 1 0 -5.988685 -1.203341 0.958392 41 1 0 -5.104450 -0.247473 -3.140509 42 1 0 -3.640789 2.041832 2.216517 43 1 0 3.077528 -1.238511 3.243619 44 1 0 -2.874531 4.321612 -1.181343 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029789 -0.028323 -1.369637 47 1 0 7.251797 -0.321678 1.220372 48 1 0 5.173428 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998690 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790865 7 N 5.881582 4.569559 6.350372 2.794802 1.350379 8 N 7.089620 4.594898 5.846264 4.737955 2.188973 9 N 9.349290 12.781286 15.664391 9.398595 11.012345 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595801 2.905839 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990882 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235587 9.933945 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875437 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050914 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074721 6.554345 25 C 7.021857 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452152 7.710992 27 C 4.964232 7.993882 10.970886 4.760763 6.591992 28 C 6.083332 9.967771 13.469717 7.361044 8.720226 29 C 6.283833 9.351894 12.177673 5.927708 7.744641 30 C 6.763164 10.262513 13.379632 7.139472 8.738376 31 C 8.188649 11.647215 14.626433 8.360955 9.972904 32 H 2.800027 2.384948 6.071038 3.308501 4.055946 33 H 3.263179 3.879402 7.413987 2.555991 2.075309 34 H 3.271471 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993953 6.957209 2.513475 5.170051 36 H 4.824477 3.980760 5.472919 3.098700 5.121837 37 H 3.893427 4.681418 7.093375 3.842265 5.910776 38 H 5.155368 4.562237 6.353139 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393760 42 H 5.761697 3.034582 5.746295 4.830502 2.129497 43 H 2.451893 6.798776 11.086208 6.084877 6.591290 44 H 7.968123 6.088210 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982989 46 H 4.883529 7.354173 10.030880 3.813593 5.903818 47 H 6.790837 10.838770 14.473878 8.408011 9.645200 48 H 7.106841 9.817248 12.278596 6.077089 8.032462 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634634 12.740130 0.000000 10 C 3.179291 2.946703 4.380058 10.275984 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535542 2.417334 3.596275 10.313181 1.549554 13 C 4.624161 3.312941 4.119677 11.709760 1.531703 14 C 3.005869 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831143 2.571201 17 C 5.436371 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123169 3.861225 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033224 2.199185 1.322011 12.276187 3.504230 22 C 2.313607 6.414444 7.920000 7.772181 4.748266 23 C 7.356619 5.202486 4.986713 14.370198 4.327774 24 C 2.446590 6.672719 8.631296 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754716 4.038000 26 C 3.732182 7.880327 9.758264 4.832391 6.767391 27 C 2.822393 6.432180 8.561848 4.835151 5.497375 28 C 4.866611 8.728558 10.688985 3.509380 7.856297 29 C 4.206439 7.441848 9.605062 3.512157 6.788258 30 C 5.059975 8.535935 10.622193 2.592457 7.869070 31 C 6.455178 9.663368 11.766418 1.163035 9.183519 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953553 2.712288 4.211968 9.330938 2.162197 34 H 3.973509 3.297852 3.919329 10.965389 2.202718 35 H 2.756947 5.282491 7.045059 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260157 6.373504 7.828250 10.151667 3.496611 38 H 3.737460 1.954485 4.043846 9.561798 1.929021 39 H 5.191933 3.529782 4.784934 11.344979 2.702396 40 H 7.569074 5.850882 5.236979 14.979460 4.725561 41 H 7.516982 5.197804 5.490194 13.818169 4.710258 42 H 6.364525 3.226778 2.151805 12.886819 3.901784 43 H 3.356844 7.249099 8.657724 7.743187 5.761918 44 H 7.130100 2.102444 2.147869 11.945219 4.873142 45 H 4.091332 8.317823 10.046675 5.636958 7.075455 46 H 2.442587 5.653251 7.839048 5.658782 4.695860 47 H 5.834819 9.696394 11.598124 3.486759 8.845931 48 H 4.840887 7.556553 9.770850 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637906 8.276405 6.579981 4.721816 27 C 5.188904 5.691292 6.947876 5.362872 4.108237 28 C 7.339019 7.754987 9.366536 7.651545 5.968497 29 C 6.549919 6.958952 8.211045 6.628857 5.493889 30 C 7.514188 7.898424 9.341685 7.676715 6.294983 31 C 8.887422 9.217861 10.634231 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342576 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878843 4.850319 46 H 4.528529 5.065597 6.081781 4.610948 3.695192 47 H 8.283084 8.673911 10.361685 8.623984 6.869059 48 H 7.013779 7.379097 8.447619 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802415 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272510 10.047957 3.777795 11.631090 11.431685 29 C 9.340701 8.603731 3.756219 10.622165 9.967673 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697012 13.031869 12.416595 32 H 2.753925 3.832461 4.316582 3.980424 4.803245 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405855 2.965026 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035185 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064411 3.955757 5.098707 43 H 7.547695 8.272068 2.218150 8.899716 9.537154 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469273 2.659850 8.498591 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469897 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231827 7.962362 0.000000 26 C 8.910540 3.036309 11.050023 1.402751 9.138059 27 C 7.909259 3.766183 9.655546 1.402996 7.705275 28 C 9.945700 4.417375 12.136948 2.424393 9.959428 29 C 9.056377 4.950157 10.877011 2.424381 8.658265 30 C 10.014952 5.216377 12.062681 2.800118 9.744610 31 C 11.244019 6.622180 13.321774 4.229539 10.822214 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568847 3.887184 34 H 2.649698 4.450337 5.155369 5.915376 4.131559 35 H 6.296461 4.862256 5.744743 4.853032 6.445233 36 H 5.965824 5.804168 4.341032 6.371068 6.410204 37 H 6.875437 4.703479 5.955919 5.380502 7.494787 38 H 3.677339 5.577224 5.089499 5.509243 3.140624 39 H 4.578565 7.200834 3.377344 7.303193 4.142001 40 H 4.608503 8.508619 2.163202 9.947128 5.903385 41 H 5.545263 9.382661 2.145225 9.744564 5.239339 42 H 1.080819 6.883923 4.799562 8.189706 3.146438 43 H 7.554100 1.081048 9.791565 2.946808 8.431138 44 H 3.131292 8.473992 5.779870 8.548407 1.081036 45 H 9.104946 2.747014 11.315090 2.163251 9.557817 46 H 7.242769 4.021109 8.730732 2.146168 6.928713 47 H 10.835014 5.085874 13.139144 3.409993 10.907958 48 H 9.348550 5.891260 11.011166 3.410030 8.717508 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683140 4.819702 6.764292 6.054470 6.927080 34 H 6.965099 6.346840 8.177163 7.655777 8.485114 35 H 6.172719 4.650623 7.109570 5.830353 6.966613 36 H 7.656111 6.331379 8.708002 7.563922 8.671665 37 H 6.517092 5.586050 7.614785 6.830819 7.755660 38 H 6.852671 5.113904 7.689463 6.183305 7.402091 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132540 10.166389 12.354934 11.488464 12.522097 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227405 8.454238 10.345852 9.660425 10.545988 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726309 8.140520 10.438767 8.973544 10.097059 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238342 3.318475 0.000000 34 H 9.845512 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898481 4.857327 1.774752 38 H 8.563012 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472627 40 H 13.870784 4.519247 6.127351 4.671392 6.490544 41 H 12.856729 5.778097 6.575076 6.176301 5.531638 42 H 11.823672 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176369 4.580341 5.216324 5.924737 44 H 11.079091 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916297 7.000670 6.630318 46 H 4.602419 5.546953 4.307044 5.827681 3.809110 47 H 2.670549 8.961734 7.668990 9.029401 8.124983 48 H 2.672844 8.031252 6.531288 8.177497 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499982 5.239772 4.198409 43 H 6.851317 5.681489 6.554666 8.256403 9.349851 44 H 7.084248 8.241197 3.660987 4.503365 6.693394 45 H 7.965612 6.714170 7.399056 9.219557 11.192508 46 H 5.501260 4.985497 4.180600 5.836426 9.387931 47 H 9.694030 8.522929 8.729800 10.630686 13.272390 48 H 7.810875 7.253039 6.257802 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425163 7.546613 0.000000 44 H 5.448615 4.162932 9.269426 0.000000 45 H 11.588277 9.300169 2.293896 10.228353 0.000000 46 H 8.327657 7.851284 4.769587 7.336101 4.296034 47 H 13.103421 11.190484 4.728492 11.396091 2.463271 48 H 10.347334 10.043451 6.330143 8.910712 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839220754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295611615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2496 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2763 1520. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000629 -0.000000356 2 9 0.000000092 -0.000000039 0.000000159 3 9 -0.000000206 0.000000872 0.000000503 4 8 -0.000000082 0.000000275 0.000000144 5 7 0.000000199 0.000000011 0.000000616 6 7 -0.000000100 -0.000000202 -0.000000334 7 7 0.000000268 0.000000236 0.000000663 8 7 0.000000447 0.000000160 0.000001056 9 7 -0.000000123 -0.000000453 -0.000000584 10 6 -0.000000013 0.000000122 0.000000088 11 6 -0.000000127 0.000000054 -0.000000198 12 6 0.000000201 -0.000000108 0.000000288 13 6 -0.000000086 0.000000340 0.000000205 14 6 -0.000000287 0.000000217 -0.000000406 15 6 0.000000051 -0.000000190 -0.000000353 16 6 0.000000001 0.000000241 0.000000234 17 6 -0.000000175 0.000000624 0.000000308 18 6 -0.000000035 -0.000000479 -0.000000476 19 6 -0.000000038 0.000000412 0.000000350 20 6 -0.000000211 0.000000812 0.000000390 21 6 0.000000317 0.000000050 0.000000789 22 6 0.000000127 -0.000000653 -0.000000414 23 6 -0.000000174 0.000000697 0.000000394 24 6 0.000000024 -0.000000458 -0.000000430 25 6 0.000000203 0.000000322 0.000000959 26 6 0.000000087 -0.000000687 -0.000000598 27 6 -0.000000120 -0.000000214 -0.000000394 28 6 0.000000028 -0.000000712 -0.000000546 29 6 -0.000000134 -0.000000201 -0.000000468 30 6 -0.000000067 -0.000000464 -0.000000500 31 6 0.000000143 -0.000000378 -0.000000679 32 1 -0.000000062 -0.000000071 -0.000000228 33 1 0.000000220 -0.000000203 0.000000243 34 1 0.000000227 -0.000000243 0.000000245 35 1 -0.000000336 0.000000313 -0.000000379 36 1 -0.000000350 0.000000404 -0.000000325 37 1 -0.000000355 0.000000138 -0.000000615 38 1 -0.000000011 0.000000331 0.000000330 39 1 -0.000000224 0.000000705 0.000000275 40 1 -0.000000009 0.000000327 0.000000350 41 1 -0.000000312 0.000001033 0.000000446 42 1 0.000000413 -0.000000111 0.000000722 43 1 0.000000213 -0.000000896 -0.000000497 44 1 0.000000291 0.000000460 0.000001103 45 1 0.000000129 -0.000000859 -0.000000674 46 1 -0.000000125 -0.000000038 -0.000000291 47 1 0.000000109 -0.000000856 -0.000000738 48 1 -0.000000143 -0.000000014 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 37 DE= 2.27D-11 DEPred=-1.93D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00338 0.00371 0.00540 0.00579 Eigenvalues --- 0.00842 0.01001 0.01319 0.01392 0.01511 Eigenvalues --- 0.01815 0.01876 0.01880 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02173 Eigenvalues --- 0.02179 0.02196 0.02205 0.02208 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02402 Eigenvalues --- 0.02465 0.02493 0.02513 0.02797 0.03973 Eigenvalues --- 0.04239 0.04876 0.05089 0.05419 0.05622 Eigenvalues --- 0.05673 0.05707 0.05949 0.06430 0.06651 Eigenvalues --- 0.07347 0.07944 0.08303 0.09237 0.12523 Eigenvalues --- 0.14656 0.15340 0.15782 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16082 0.16174 0.16780 0.17127 Eigenvalues --- 0.17310 0.19333 0.20370 0.22018 0.22257 Eigenvalues --- 0.22668 0.22792 0.23377 0.23874 0.24063 Eigenvalues --- 0.24490 0.24550 0.24805 0.24988 0.25054 Eigenvalues --- 0.25132 0.25310 0.25863 0.26271 0.27642 Eigenvalues --- 0.27709 0.28913 0.29656 0.30763 0.31741 Eigenvalues --- 0.32915 0.33077 0.34230 0.34449 0.34454 Eigenvalues --- 0.34546 0.34636 0.34756 0.34826 0.35336 Eigenvalues --- 0.35342 0.35351 0.35459 0.35471 0.35530 Eigenvalues --- 0.35666 0.35897 0.35947 0.36037 0.36206 Eigenvalues --- 0.37003 0.41170 0.41598 0.42422 0.42809 Eigenvalues --- 0.43369 0.44726 0.44772 0.45359 0.46058 Eigenvalues --- 0.46466 0.47003 0.47129 0.47428 0.47665 Eigenvalues --- 0.48161 0.49097 0.49586 0.51062 0.52336 Eigenvalues --- 0.53189 0.53709 0.54845 0.56273 0.60638 Eigenvalues --- 0.64788 0.66718 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.02378451D-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= 1.34582241D-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 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00007 -0.00007 -2.95727 D90 0.18738 -0.00000 0.00000 -0.00007 -0.00007 0.18731 D91 0.20198 -0.00000 0.00000 -0.00007 -0.00007 0.20190 D92 -2.93663 -0.00000 0.00000 -0.00007 -0.00007 -2.93670 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.694952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671852 2.621699 2 9 0 -3.554165 -0.958779 1.771963 3 9 0 -6.963784 -0.889602 -1.441934 4 8 0 -0.771346 0.245918 -1.229451 5 7 0 -2.101965 1.983024 0.745712 6 7 0 1.547138 -1.082997 0.259972 7 7 0 -1.827005 2.687796 -0.372866 8 7 0 -3.686363 3.488528 0.624303 9 7 0 8.584633 0.992324 -1.721475 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600220 0.290940 12 6 0 -1.349058 0.787605 1.042884 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803573 -2.548623 -0.906798 15 6 0 0.480109 -1.430939 0.907692 16 6 0 -3.931949 -0.771251 0.483794 17 6 0 -3.423574 -0.236782 -1.772293 18 6 0 2.643291 -0.980275 1.083769 19 6 0 -5.275577 -0.934680 0.187750 20 6 0 -4.761710 -0.391392 -2.121649 21 6 0 -3.218919 2.462670 1.314828 22 6 0 2.395876 -1.261439 2.404868 23 6 0 -5.668770 -0.737671 -1.129738 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805262 3.579438 -0.398361 26 6 0 5.127233 -0.656706 1.224553 27 6 0 3.959582 -0.086160 -0.813474 28 6 0 6.326029 -0.253708 0.657991 29 6 0 5.153751 0.318065 -1.390315 30 6 0 6.345014 0.238214 -0.655521 31 6 0 7.579639 0.653815 -1.243930 32 1 0 -1.545340 -2.022947 1.050760 33 1 0 -0.293424 1.048727 1.149664 34 1 0 -1.717345 0.385025 1.985323 35 1 0 -0.124129 -2.144599 -1.658524 36 1 0 -1.791736 -2.677197 -1.356504 37 1 0 -0.434538 -3.527915 -0.590896 38 1 0 -0.965734 1.199988 -1.302735 39 1 0 -2.690567 0.027789 -2.526458 40 1 0 -5.988686 -1.203349 0.958381 41 1 0 -5.104450 -0.247441 -3.140511 42 1 0 -3.640785 2.041818 2.216539 43 1 0 3.077522 -1.238527 3.243616 44 1 0 -2.874528 4.321623 -1.181306 45 1 0 5.129649 -1.051854 2.235759 46 1 0 3.029810 -0.028461 -1.369689 47 1 0 7.251775 -0.321536 1.220421 48 1 0 5.173448 0.698013 -2.406855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998685 3.437482 6.055994 2.947770 0.000000 6 N 2.562566 5.322108 8.681571 3.059373 4.790864 7 N 5.881577 4.569560 6.350369 2.794802 1.350379 8 N 7.089614 4.594904 5.846268 4.737958 2.188973 9 N 9.349294 12.781288 15.664389 9.398593 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813387 12 C 3.595796 2.905841 6.364942 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155613 6.402102 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990881 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235586 9.933946 4.302822 5.604718 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875431 3.468094 5.732493 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050910 5.788774 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599000 11.068319 5.074718 6.554342 25 C 7.021852 5.085919 6.193115 3.992477 2.086161 26 C 4.709569 8.703882 12.383743 6.452139 7.710950 27 C 4.964235 7.993894 10.970890 4.760777 6.592036 28 C 6.083332 9.967762 13.469713 7.361032 8.720191 29 C 6.283837 9.351905 12.177675 5.927719 7.744682 30 C 6.763167 10.262515 13.379631 7.139470 8.738379 31 C 8.188653 11.647217 14.626431 8.360953 9.972909 32 H 2.800026 2.384946 6.071041 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993952 6.957213 2.513477 5.170054 36 H 4.824478 3.980757 5.472922 3.098700 5.121837 37 H 3.893428 4.681413 7.093378 3.842266 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857005 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393757 42 H 5.761690 3.034590 5.746301 4.830505 2.129497 43 H 2.451892 6.798772 11.086206 6.084874 6.591282 44 H 7.968118 6.088214 6.629239 4.586617 3.127186 45 H 4.444326 8.696689 12.641316 6.965173 7.982917 46 H 4.883534 7.354196 10.030887 3.813625 5.903906 47 H 6.790837 10.838755 14.473871 8.407993 9.645143 48 H 7.106845 9.817266 12.278600 6.077109 8.032532 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599963 10.634640 12.740135 0.000000 10 C 3.179291 2.946703 4.380061 10.275984 0.000000 11 C 2.480919 4.441429 5.821287 10.016624 1.556885 12 C 3.535541 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119681 11.709759 1.531703 14 C 3.005870 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138800 4.269166 12.831144 2.571201 17 C 5.436373 3.613943 4.437416 12.071053 2.543256 18 C 1.375043 5.963226 7.761818 6.860036 4.371306 19 C 6.824708 5.032819 4.720270 14.123169 3.861225 20 C 6.778790 4.599146 4.873439 13.423848 3.838359 21 C 6.033223 2.199185 1.322011 12.276193 3.504232 22 C 2.313607 6.414435 7.919989 7.772186 4.748262 23 C 7.356621 5.202484 4.986718 14.370196 4.327774 24 C 2.446589 6.672715 8.631290 5.392573 5.466033 25 C 6.412104 1.323882 1.352939 11.754722 4.038002 26 C 3.732187 7.880283 9.758213 4.832391 6.767379 27 C 2.822386 6.432228 8.561897 4.835152 5.497388 28 C 4.866615 8.728520 10.688941 3.509381 7.856286 29 C 4.206433 7.441893 9.605109 3.512157 6.788269 30 C 5.059975 8.535938 10.622194 2.592457 7.869069 31 C 6.455177 9.663373 11.766422 1.163035 9.183519 32 H 3.327501 4.929214 5.928086 10.926733 2.142093 33 H 2.953552 2.712289 4.211967 9.330945 2.162198 34 H 3.973508 3.297852 3.919329 10.965396 2.202718 35 H 2.756947 5.282494 7.045064 9.256716 2.813204 36 H 4.037641 5.454534 6.747546 11.012158 2.760224 37 H 3.260159 6.373504 7.828253 10.151661 3.496611 38 H 3.737459 1.954486 4.043848 9.561798 1.929021 39 H 5.191934 3.529778 4.784936 11.344975 2.702396 40 H 7.569074 5.850881 5.236985 14.979460 4.725561 41 H 7.516984 5.197800 5.490196 13.818165 4.710258 42 H 6.364524 3.226779 2.151805 12.886824 3.901787 43 H 3.356844 7.249092 8.657713 7.743197 5.761915 44 H 7.130100 2.102444 2.147869 11.945225 4.873144 45 H 4.091344 8.317748 10.046588 5.636957 7.075436 46 H 2.442572 5.653349 7.839145 5.658782 4.695888 47 H 5.834824 9.696333 11.598052 3.486760 8.845915 48 H 4.840878 7.556632 9.770934 3.491783 7.107914 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366454 5.851266 4.278194 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798991 2.525110 3.396483 5.990207 5.385978 22 C 3.912637 4.480861 6.144152 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196094 6.514634 24 C 4.919869 5.476759 6.968531 5.316929 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132154 26 C 6.151221 6.637874 8.276396 6.580005 4.721821 27 C 5.188897 5.691326 6.947885 5.362843 4.108233 28 C 7.339023 7.754962 9.366528 7.651564 5.968500 29 C 6.549912 6.958983 8.211052 6.628831 5.493885 30 C 7.514187 7.898427 9.341684 7.676712 6.294983 31 C 8.887420 9.217866 10.634230 8.980396 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867491 4.219672 3.047592 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698745 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223116 2.412245 2.710994 3.772950 3.728033 39 H 3.724200 3.888080 2.128570 3.580774 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608806 5.716212 3.426368 5.364928 6.998280 42 H 4.959783 2.864006 3.700778 6.235155 5.545709 43 H 4.950125 5.342569 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979217 45 H 6.339379 6.839606 8.562698 6.878889 4.850329 46 H 4.528515 5.065664 6.081799 4.610891 3.695184 47 H 8.283091 8.673871 10.361672 8.624014 6.869063 48 H 7.013768 7.379147 8.447631 6.965315 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106000 6.802409 4.128211 4.726018 22 C 6.631152 7.236338 1.373161 7.992094 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862446 7.702588 1.467792 9.215985 9.078859 25 C 4.579969 4.102869 7.257714 5.179116 4.750253 26 C 9.090139 9.070486 2.508881 10.458043 10.443115 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272502 10.047951 3.777796 11.631083 11.431680 29 C 9.340709 8.603735 3.756219 10.622171 9.967675 30 C 10.389082 9.843683 4.267622 11.710035 11.220751 31 C 11.727425 11.051833 5.697014 13.031868 12.416592 32 H 2.753924 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570082 5.448029 5.721976 34 H 2.914796 4.173432 4.657465 4.199274 5.170899 35 H 4.579859 3.813010 4.066255 5.604467 4.979496 36 H 3.405854 2.965030 5.338908 4.190255 3.825062 37 H 4.581052 4.600172 4.332205 5.546784 5.559262 38 H 3.984458 2.885441 4.844998 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316707 4.598911 7.064405 3.955764 5.098712 43 H 7.547692 8.272066 2.218151 8.899714 9.537152 44 H 5.461507 4.629230 7.980414 5.938692 5.163159 45 H 9.233671 9.480846 2.741201 10.605508 10.828767 46 H 7.242460 6.469285 2.659850 8.498605 7.836131 47 H 11.216976 11.087226 4.657332 12.584788 12.469889 48 H 9.665550 8.670946 4.626317 10.889435 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713794 8.820787 0.000000 24 C 7.807840 2.538196 9.735806 0.000000 25 C 2.086456 7.638325 5.231827 7.962358 0.000000 26 C 8.910494 3.036306 11.050019 1.402751 9.138010 27 C 7.909304 3.766189 9.655551 1.402996 7.705326 28 C 9.945661 4.417375 12.136943 2.424393 9.959385 29 C 9.056419 4.950164 10.877014 2.424381 8.658314 30 C 10.014954 5.216381 12.062679 2.800119 9.744611 31 C 11.244023 6.622185 13.321772 4.229540 10.822219 32 H 4.794931 4.236352 4.838304 5.688421 5.922337 33 H 3.253465 3.760949 6.105836 4.568843 3.887185 34 H 2.649697 4.450331 5.155367 5.915375 4.131559 35 H 6.296465 4.862258 5.744746 4.853032 6.445237 36 H 5.965828 5.804170 4.341035 6.371068 6.410207 37 H 6.875439 4.703484 5.955921 5.380505 7.494789 38 H 3.677342 5.577218 5.089499 5.509239 3.140627 39 H 4.578567 7.200832 3.377344 7.303192 4.142000 40 H 4.608509 8.508617 2.163202 9.947128 5.903387 41 H 5.545265 9.382660 2.145224 9.744564 5.239337 42 H 1.080819 6.883912 4.799568 8.189701 3.146438 43 H 7.554089 1.081048 9.791563 2.946812 8.431129 44 H 3.131292 8.473982 5.779870 8.548402 1.081036 45 H 9.104866 2.747006 11.315084 2.163252 9.557733 46 H 7.242857 4.021118 8.730741 2.146167 6.928815 47 H 10.834951 5.085872 13.139136 3.409993 10.907889 48 H 9.348624 5.891269 11.011172 3.410030 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429422 32 H 6.813225 6.126229 8.077308 7.504465 8.383432 33 H 5.683100 4.819745 6.764262 6.054509 6.927084 34 H 6.965071 6.346871 8.177141 7.655806 8.485118 35 H 6.172743 4.650589 7.109588 5.830323 6.966608 36 H 7.656133 6.331352 8.708019 7.563896 8.671660 37 H 6.517131 5.586010 7.614815 6.830783 7.755658 38 H 6.852645 5.113932 7.689440 6.183329 7.402090 39 H 8.698081 6.868172 9.566554 7.931481 9.229648 40 H 11.132534 10.166396 12.354928 11.488471 12.522097 41 H 11.131425 9.359370 12.045103 10.421788 11.726093 42 H 9.227361 8.454280 10.345815 9.660464 10.545989 43 H 2.935378 4.308823 4.267097 5.311028 5.297220 44 H 9.726257 8.140572 10.438722 8.973596 10.097060 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238348 3.318472 0.000000 34 H 9.845518 2.588692 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733743 4.533271 1.776454 37 H 9.063132 2.488743 4.898480 4.857324 1.774752 38 H 8.563011 4.032641 2.547379 3.469929 3.467153 39 H 10.368891 4.279434 4.505827 4.629357 3.472634 40 H 13.870784 4.519248 6.127351 4.671391 6.490544 41 H 12.856725 5.778100 6.575075 6.176299 5.531645 42 H 11.823676 4.719348 3.650928 2.549126 6.701423 43 H 6.632352 5.176368 4.580333 5.216318 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848556 5.916229 7.000619 6.630363 46 H 4.602419 5.546940 4.307129 5.827740 3.809041 47 H 2.670549 8.961741 7.668941 9.029364 8.125013 48 H 2.672845 8.031242 6.531350 8.177544 6.058446 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081175 4.634555 2.417974 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478892 6.250610 4.754097 2.505922 4.300761 42 H 6.201188 7.013105 4.499985 5.239776 4.198418 43 H 6.851318 5.681492 6.554662 8.256402 9.349848 44 H 7.084251 8.241200 3.660989 4.503363 6.693395 45 H 7.965655 6.714241 7.399015 9.219551 11.192498 46 H 5.501207 4.985419 4.180663 5.836436 9.387946 47 H 9.694058 8.522977 8.729766 10.630677 13.272379 48 H 7.810831 7.252978 6.257845 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546602 0.000000 44 H 5.448612 4.162932 9.269417 0.000000 45 H 11.588276 9.300090 2.293871 10.228266 0.000000 46 H 8.327661 7.851364 4.769604 7.336206 4.296035 47 H 13.103416 11.190422 4.728486 11.396018 2.463269 48 H 10.347334 10.043520 6.330160 8.910805 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837883702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294274996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3352 2942. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000121 -0.000000409 -0.000000327 2 9 0.000000106 -0.000000044 0.000000211 3 9 -0.000000193 0.000000865 0.000000494 4 8 -0.000000116 0.000000288 0.000000141 5 7 0.000000323 0.000000087 0.000000528 6 7 -0.000000053 -0.000000258 -0.000000355 7 7 0.000000094 0.000000156 0.000000775 8 7 0.000000223 0.000000218 0.000001013 9 7 -0.000000050 -0.000000437 -0.000000623 10 6 -0.000000049 0.000000247 0.000000106 11 6 -0.000000010 -0.000000236 -0.000000218 12 6 0.000000141 -0.000000061 0.000000282 13 6 -0.000000033 0.000000310 0.000000291 14 6 -0.000000358 0.000000327 -0.000000362 15 6 -0.000000131 -0.000000222 -0.000000326 16 6 0.000000027 0.000000259 0.000000164 17 6 -0.000000172 0.000000617 0.000000266 18 6 0.000000114 -0.000000326 -0.000000307 19 6 -0.000000105 0.000000411 0.000000290 20 6 -0.000000197 0.000000810 0.000000360 21 6 0.000000407 0.000000006 0.000000772 22 6 0.000000126 -0.000000786 -0.000000533 23 6 -0.000000174 0.000000697 0.000000487 24 6 0.000000026 -0.000000458 -0.000000504 25 6 0.000000495 0.000000285 0.000000937 26 6 0.000000011 -0.000000689 -0.000000625 27 6 0.000000002 -0.000000206 -0.000000315 28 6 0.000000077 -0.000000695 -0.000000727 29 6 -0.000000109 -0.000000171 -0.000000412 30 6 -0.000000082 -0.000000462 -0.000000517 31 6 -0.000000102 -0.000000441 -0.000000551 32 1 -0.000000081 -0.000000112 -0.000000229 33 1 0.000000191 -0.000000191 0.000000239 34 1 0.000000252 -0.000000212 0.000000254 35 1 -0.000000326 0.000000313 -0.000000403 36 1 -0.000000350 0.000000393 -0.000000340 37 1 -0.000000339 0.000000133 -0.000000633 38 1 0.000000004 0.000000299 0.000000328 39 1 -0.000000244 0.000000702 0.000000260 40 1 0.000000007 0.000000333 0.000000355 41 1 -0.000000301 0.000001029 0.000000450 42 1 0.000000395 -0.000000134 0.000000764 43 1 0.000000211 -0.000000918 -0.000000553 44 1 0.000000244 0.000000479 0.000001105 45 1 0.000000143 -0.000000931 -0.000000674 46 1 -0.000000118 0.000000026 -0.000000281 47 1 0.000000102 -0.000000902 -0.000000736 48 1 -0.000000150 0.000000011 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 38 DE= -5.46D-12 DEPred=-1.69D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00314 0.00364 0.00537 0.00564 Eigenvalues --- 0.00834 0.01000 0.01292 0.01397 0.01511 Eigenvalues --- 0.01815 0.01873 0.01885 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02174 Eigenvalues --- 0.02179 0.02196 0.02206 0.02208 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02411 Eigenvalues --- 0.02473 0.02491 0.02514 0.02797 0.03973 Eigenvalues --- 0.04238 0.04875 0.05086 0.05420 0.05620 Eigenvalues --- 0.05674 0.05708 0.05945 0.06419 0.06630 Eigenvalues --- 0.07348 0.07935 0.08294 0.09236 0.12506 Eigenvalues --- 0.14647 0.15312 0.15764 0.15913 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16081 0.16174 0.16763 0.17127 Eigenvalues --- 0.17320 0.19353 0.20353 0.21998 0.22225 Eigenvalues --- 0.22632 0.22750 0.23366 0.23870 0.24047 Eigenvalues --- 0.24504 0.24552 0.24807 0.24985 0.25048 Eigenvalues --- 0.25129 0.25308 0.25861 0.26271 0.27636 Eigenvalues --- 0.27702 0.28898 0.29655 0.30751 0.31730 Eigenvalues --- 0.32916 0.33083 0.34224 0.34449 0.34454 Eigenvalues --- 0.34546 0.34634 0.34752 0.34823 0.35338 Eigenvalues --- 0.35341 0.35352 0.35459 0.35470 0.35530 Eigenvalues --- 0.35664 0.35897 0.35948 0.36031 0.36196 Eigenvalues --- 0.36995 0.41196 0.41603 0.42413 0.42804 Eigenvalues --- 0.43354 0.44677 0.44764 0.45357 0.46055 Eigenvalues --- 0.46461 0.46992 0.47112 0.47428 0.47665 Eigenvalues --- 0.48161 0.49084 0.49591 0.51014 0.52319 Eigenvalues --- 0.53173 0.53704 0.54836 0.56257 0.60600 Eigenvalues --- 0.64762 0.66753 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.77912382D-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= 1.79307112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.182449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621711 2 9 0 -3.554165 -0.958759 1.771972 3 9 0 -6.963783 -0.889623 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101968 1.983032 0.745694 6 7 0 1.547138 -1.082994 0.259978 7 7 0 -1.827007 2.687795 -0.372889 8 7 0 -3.686374 3.488527 0.624265 9 7 0 8.584635 0.992332 -1.721466 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787617 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187758 20 6 0 -4.761710 -0.391417 -2.121646 21 6 0 -3.218927 2.462677 1.314801 22 6 0 2.395881 -1.261427 2.404873 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579433 -0.398395 26 6 0 5.127248 -0.656798 1.224522 27 6 0 3.959571 -0.086071 -0.813439 28 6 0 6.326045 -0.253799 0.657962 29 6 0 5.153739 0.318157 -1.390278 30 6 0 6.345016 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048742 1.149653 34 1 0 -1.717344 0.385046 1.985320 35 1 0 -0.124130 -2.144606 -1.658509 36 1 0 -1.791735 -2.677206 -1.356483 37 1 0 -0.434535 -3.527915 -0.590872 38 1 0 -0.965737 1.199980 -1.302745 39 1 0 -2.690566 0.027764 -2.526460 40 1 0 -5.988685 -1.203341 0.958391 41 1 0 -5.104449 -0.247477 -3.140510 42 1 0 -3.640794 2.041831 2.216514 43 1 0 3.077530 -1.238505 3.243619 44 1 0 -2.874536 4.321610 -1.181347 45 1 0 5.129673 -1.052026 2.235697 46 1 0 3.029788 -0.028304 -1.369630 47 1 0 7.251802 -0.321700 1.220364 48 1 0 5.173427 0.698177 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059374 4.790867 7 N 5.881580 4.569558 6.350372 2.794802 1.350379 8 N 7.089619 4.594896 5.846260 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398597 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364944 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813289 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468085 5.732487 4.168684 1.342215 22 C 1.714180 5.991262 10.126175 5.050914 5.788785 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554349 25 C 7.021855 5.085914 6.193114 3.992475 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711001 27 C 4.964231 7.993883 10.970886 4.760763 6.591990 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351894 12.177673 5.927708 7.744641 30 C 6.763163 10.262515 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972909 32 H 2.800027 2.384949 6.071038 3.308501 4.055947 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513474 5.170051 36 H 4.824478 3.980760 5.472918 3.098700 5.121836 37 H 3.893429 4.681419 7.093374 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393760 42 H 5.761696 3.034578 5.746292 4.830501 2.129496 43 H 2.451894 6.798778 11.086208 6.084876 6.591292 44 H 7.968122 6.088209 6.629238 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965195 7.983001 46 H 4.883529 7.354172 10.030879 3.813590 5.903811 47 H 6.790837 10.838775 14.473879 8.408014 9.645211 48 H 7.106840 9.817248 12.278596 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441431 5.821284 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119674 11.709761 1.531702 14 C 3.005868 5.362142 6.863079 10.066804 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269157 12.831145 2.571201 17 C 5.436371 3.613946 4.437410 12.071057 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371308 19 C 6.824708 5.032820 4.720260 14.123171 3.861224 20 C 6.778788 4.599150 4.873432 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504229 22 C 2.313608 6.414445 7.920003 7.772180 4.748266 23 C 7.356619 5.202486 4.986709 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754723 4.038000 26 C 3.732181 7.880336 9.758276 4.832391 6.767394 27 C 2.822394 6.432177 8.561846 4.835151 5.497375 28 C 4.866611 8.728567 10.688997 3.509380 7.856300 29 C 4.206440 7.441847 9.605062 3.512157 6.788258 30 C 5.059976 8.535940 10.622200 2.592457 7.869071 31 C 6.455178 9.663373 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953556 2.712288 4.211969 9.330942 2.162197 34 H 3.973511 3.297852 3.919329 10.965392 2.202718 35 H 2.756945 5.282491 7.045057 9.256723 2.813202 36 H 4.037639 5.454534 6.747538 11.012165 2.760224 37 H 3.260155 6.373504 7.828248 10.151665 3.496611 38 H 3.737461 1.954486 4.043845 9.561801 1.929021 39 H 5.191932 3.529783 4.784932 11.344980 2.702396 40 H 7.569075 5.850881 5.236975 14.979462 4.725561 41 H 7.516982 5.197805 5.490191 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886825 3.901782 43 H 3.356844 7.249100 8.657727 7.743185 5.761918 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091330 8.317835 10.046691 5.636958 7.075458 46 H 2.442589 5.653242 7.839040 5.658782 4.695858 47 H 5.834818 9.696406 11.598140 3.486759 8.845934 48 H 4.840888 7.556548 9.770845 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278190 2.216631 19 C 4.447793 4.372079 2.449344 4.878694 5.821727 20 C 4.728290 4.801095 2.439602 4.668651 6.142818 21 C 4.798989 2.525109 3.396476 5.990202 5.385979 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132155 26 C 6.151213 6.637912 8.276407 6.579977 4.721816 27 C 5.188906 5.691291 6.947876 5.362875 4.108238 28 C 7.339018 7.754993 9.366538 7.651541 5.968497 29 C 6.549920 6.958952 8.211045 6.628860 5.493890 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887423 9.217865 10.634233 8.980401 7.705778 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724198 3.888082 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700770 6.235149 5.545710 43 H 4.950126 5.342577 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979218 45 H 6.339363 6.839669 8.562713 6.878835 4.850317 46 H 4.528531 5.065591 6.081779 4.610955 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013781 7.379094 8.447619 6.965364 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105995 6.802418 4.128203 4.726013 22 C 6.631156 7.236339 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579965 4.102868 7.257723 5.179112 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832461 4.316581 3.980425 4.803245 33 H 4.122447 4.470817 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199277 5.170902 35 H 4.579858 3.813003 4.066252 5.604464 4.979489 36 H 3.405854 2.965024 5.338905 4.190254 3.825056 37 H 4.581054 4.600167 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598904 7.064415 3.955753 5.098704 43 H 7.547696 8.272068 2.218150 8.899718 9.537154 44 H 5.461504 4.629229 7.980422 5.938689 5.163159 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216992 11.087237 4.657331 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638337 5.231826 7.962367 0.000000 26 C 8.910551 3.036309 11.050024 1.402751 9.138070 27 C 7.909258 3.766182 9.655546 1.402996 7.705273 28 C 9.945711 4.417375 12.136950 2.424392 9.959439 29 C 9.056377 4.950156 10.877011 2.424381 8.658265 30 C 10.014958 5.216376 12.062682 2.800118 9.744616 31 C 11.244025 6.622179 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760961 6.105836 4.568851 3.887184 34 H 2.649698 4.450339 5.155370 5.915379 4.131559 35 H 6.296459 4.862256 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371066 6.410203 37 H 6.875436 4.703478 5.955918 5.380499 7.494786 38 H 3.677339 5.577225 5.089499 5.509245 3.140624 39 H 4.578564 7.200833 3.377343 7.303193 4.142000 40 H 4.608500 8.508621 2.163202 9.947130 5.903383 41 H 5.545261 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883926 4.799559 8.189711 3.146438 43 H 7.554102 1.081048 9.791566 2.946808 8.431139 44 H 3.131292 8.473994 5.779868 8.548412 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557832 46 H 7.242762 4.021108 8.730731 2.146168 6.928704 47 H 10.835028 5.085875 13.139146 3.409993 10.907973 48 H 9.348546 5.891259 11.011167 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126237 8.077303 7.504472 8.383432 33 H 5.683148 4.819700 6.764300 6.054470 6.927084 34 H 6.965105 6.346839 8.177169 7.655776 8.485117 35 H 6.172715 4.650626 7.109566 5.830356 6.966612 36 H 7.656106 6.331382 8.707998 7.563924 8.671664 37 H 6.517085 5.586053 7.614778 6.830822 7.755658 38 H 6.852676 5.113903 7.689468 6.183304 7.402094 39 H 8.698087 6.868167 9.566561 7.931479 9.229651 40 H 11.132542 10.166389 12.354936 11.488464 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227416 8.454237 10.345863 9.660425 10.545993 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726320 8.140517 10.438779 8.973543 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318475 0.000000 34 H 9.845515 2.588696 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533274 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467149 39 H 10.368896 4.279432 4.505828 4.629359 3.472625 40 H 13.870786 4.519248 6.127352 4.671393 6.490543 41 H 12.856730 5.778097 6.575076 6.176302 5.531637 42 H 11.823678 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580342 5.216325 5.924737 44 H 11.079098 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848539 5.916309 7.000679 6.630310 46 H 4.602419 5.546955 4.307037 5.827676 3.809118 47 H 2.670549 8.961732 7.669000 9.029409 8.124978 48 H 2.672844 8.031254 6.531284 8.177494 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081169 4.634548 2.417976 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239771 4.198406 43 H 6.851317 5.681489 6.554666 8.256402 9.349853 44 H 7.084247 8.241196 3.660987 4.503364 6.693392 45 H 7.965605 6.714159 7.399062 9.219557 11.192510 46 H 5.501267 4.985506 4.180594 5.836424 9.387931 47 H 9.694025 8.522920 8.729807 10.630687 13.272393 48 H 7.810879 7.253044 6.257799 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425163 7.546617 0.000000 44 H 5.448614 4.162932 9.269428 0.000000 45 H 11.588277 9.300183 2.293900 10.228368 0.000000 46 H 8.327656 7.851277 4.769585 7.336092 4.296034 47 H 13.103422 11.190497 4.728493 11.396107 2.463272 48 H 10.347334 10.043448 6.330140 8.910706 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838993019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295383743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3032 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3443 2641. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000729 -0.000000357 2 9 0.000000103 -0.000000037 0.000000157 3 9 -0.000000202 0.000000878 0.000000504 4 8 -0.000000075 0.000000301 0.000000166 5 7 0.000000094 -0.000000004 0.000000537 6 7 -0.000000172 -0.000000190 -0.000000348 7 7 0.000000315 0.000000280 0.000000720 8 7 0.000000443 0.000000203 0.000001156 9 7 -0.000000099 -0.000000441 -0.000000599 10 6 -0.000000030 0.000000143 0.000000064 11 6 -0.000000159 0.000000130 -0.000000169 12 6 0.000000195 -0.000000130 0.000000285 13 6 -0.000000111 0.000000342 0.000000239 14 6 -0.000000247 0.000000197 -0.000000423 15 6 0.000000094 -0.000000169 -0.000000405 16 6 0.000000019 0.000000254 0.000000208 17 6 -0.000000190 0.000000626 0.000000308 18 6 0.000000004 -0.000000567 -0.000000491 19 6 -0.000000042 0.000000410 0.000000353 20 6 -0.000000190 0.000000815 0.000000390 21 6 0.000000352 0.000000030 0.000000820 22 6 0.000000087 -0.000000578 -0.000000354 23 6 -0.000000192 0.000000682 0.000000393 24 6 0.000000057 -0.000000453 -0.000000409 25 6 0.000000218 0.000000228 0.000000854 26 6 0.000000074 -0.000000694 -0.000000569 27 6 -0.000000143 -0.000000226 -0.000000412 28 6 0.000000033 -0.000000685 -0.000000554 29 6 -0.000000074 -0.000000209 -0.000000474 30 6 0.000000006 -0.000000427 -0.000000548 31 6 0.000000031 -0.000000429 -0.000000622 32 1 -0.000000057 -0.000000055 -0.000000225 33 1 0.000000246 -0.000000210 0.000000253 34 1 0.000000228 -0.000000254 0.000000238 35 1 -0.000000351 0.000000299 -0.000000361 36 1 -0.000000347 0.000000405 -0.000000316 37 1 -0.000000359 0.000000142 -0.000000612 38 1 -0.000000002 0.000000329 0.000000320 39 1 -0.000000228 0.000000706 0.000000278 40 1 -0.000000009 0.000000328 0.000000350 41 1 -0.000000317 0.000001032 0.000000445 42 1 0.000000408 -0.000000110 0.000000703 43 1 0.000000196 -0.000000877 -0.000000499 44 1 0.000000288 0.000000471 0.000001100 45 1 0.000000131 -0.000000840 -0.000000693 46 1 -0.000000135 -0.000000041 -0.000000290 47 1 0.000000100 -0.000000861 -0.000000740 48 1 -0.000000156 -0.000000015 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 39 DE= 3.00D-11 DEPred=-3.18D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00343 0.00372 0.00539 0.00579 Eigenvalues --- 0.00840 0.01002 0.01327 0.01399 0.01511 Eigenvalues --- 0.01815 0.01878 0.01885 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02174 Eigenvalues --- 0.02179 0.02196 0.02206 0.02209 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02418 Eigenvalues --- 0.02487 0.02495 0.02519 0.02797 0.03973 Eigenvalues --- 0.04238 0.04876 0.05092 0.05422 0.05623 Eigenvalues --- 0.05673 0.05708 0.05952 0.06431 0.06654 Eigenvalues --- 0.07349 0.07946 0.08305 0.09239 0.12529 Eigenvalues --- 0.14655 0.15345 0.15791 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16082 0.16173 0.16786 0.17125 Eigenvalues --- 0.17324 0.19352 0.20394 0.22024 0.22263 Eigenvalues --- 0.22669 0.22799 0.23379 0.23877 0.24075 Eigenvalues --- 0.24503 0.24564 0.24801 0.24989 0.25056 Eigenvalues --- 0.25136 0.25310 0.25863 0.26267 0.27643 Eigenvalues --- 0.27730 0.28919 0.29657 0.30755 0.31733 Eigenvalues --- 0.32935 0.33090 0.34227 0.34448 0.34454 Eigenvalues --- 0.34549 0.34642 0.34753 0.34826 0.35341 Eigenvalues --- 0.35341 0.35355 0.35459 0.35469 0.35530 Eigenvalues --- 0.35661 0.35897 0.35949 0.36029 0.36198 Eigenvalues --- 0.37003 0.41209 0.41609 0.42412 0.42811 Eigenvalues --- 0.43380 0.44735 0.44785 0.45360 0.46051 Eigenvalues --- 0.46464 0.47009 0.47151 0.47440 0.47667 Eigenvalues --- 0.48180 0.49089 0.49600 0.51079 0.52328 Eigenvalues --- 0.53210 0.53715 0.54872 0.56269 0.60613 Eigenvalues --- 0.64773 0.66810 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.42841579D-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: 0.54905 0.45095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 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3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.022578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671837 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889616 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372877 8 7 0 -3.686370 3.488528 0.624285 9 7 0 8.584636 0.992324 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349060 0.787612 1.042880 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548624 -0.906788 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187753 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218925 2.462674 1.314815 22 6 0 2.395878 -1.261430 2.404871 23 6 0 -5.668769 -0.737680 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398378 26 6 0 5.127241 -0.656756 1.224536 27 6 0 3.959577 -0.086113 -0.813455 28 6 0 6.326038 -0.253758 0.657975 29 6 0 5.153745 0.318113 -1.390295 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545339 -2.022942 1.050768 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144601 -1.658516 36 1 0 -1.791735 -2.677201 -1.356493 37 1 0 -0.434535 -3.527913 -0.590884 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027776 -2.526459 40 1 0 -5.988685 -1.203347 0.958385 41 1 0 -5.104449 -0.247461 -3.140511 42 1 0 -3.640790 2.041826 2.216527 43 1 0 3.077526 -1.238512 3.243618 44 1 0 -2.874534 4.321617 -1.181326 45 1 0 5.129662 -1.051947 2.235726 46 1 0 3.029799 -0.028376 -1.369658 47 1 0 7.251790 -0.321626 1.220390 48 1 0 5.173438 0.698100 -2.406822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594901 5.846267 4.737956 2.188973 9 N 9.349291 12.781290 15.664391 9.398596 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021852 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710980 27 C 4.964233 7.993889 10.970888 4.760770 6.592014 28 C 6.083332 9.967770 13.469716 7.361041 8.720218 29 C 6.283835 9.351901 12.177675 5.927714 7.744663 30 C 6.763165 10.262516 13.379632 7.139473 8.738383 31 C 8.188651 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893430 4.681416 7.093375 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968119 6.088211 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965185 7.982964 46 H 4.883531 7.354184 10.030884 3.813607 5.903857 47 H 6.790837 10.838767 14.473876 8.408005 9.645183 48 H 7.106843 9.817258 12.278599 6.077099 8.032496 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613945 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778789 4.599148 4.873438 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732184 7.880314 9.758249 4.832391 6.767388 27 C 2.822390 6.432204 8.561872 4.835151 5.497382 28 C 4.866613 8.728549 10.688973 3.509380 7.856294 29 C 4.206437 7.441872 9.605087 3.512157 6.788265 30 C 5.059975 8.535943 10.622200 2.592457 7.869072 31 C 6.455178 9.663377 11.766427 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953556 2.712288 4.211967 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045061 9.256719 2.813202 36 H 4.037640 5.454534 6.747543 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151661 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901785 43 H 3.356844 7.249096 8.657719 7.743191 5.761916 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091336 8.317797 10.046645 5.636958 7.075448 46 H 2.442582 5.653294 7.839091 5.658782 4.695873 47 H 5.834821 9.696376 11.598102 3.486759 8.845926 48 H 4.840884 7.556591 9.770890 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579989 4.721818 27 C 5.188902 5.691309 6.947881 5.362859 4.108235 28 C 7.339020 7.754981 9.366534 7.651551 5.968498 29 C 6.549917 6.958969 8.211049 6.628846 5.493888 30 C 7.514188 7.898430 9.341686 7.676712 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839641 8.562707 6.878859 4.850322 46 H 4.528524 5.065627 6.081790 4.610925 3.695189 47 H 8.283086 8.673900 10.361681 8.623994 6.869060 48 H 7.013775 7.379122 8.447626 6.965340 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777796 11.631088 11.431684 29 C 9.340706 8.603734 3.756219 10.622169 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233680 9.480850 2.741199 10.605514 10.828770 46 H 7.242451 6.469278 2.659850 8.498598 7.836127 47 H 11.216985 11.087233 4.657331 12.584796 12.469894 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962365 0.000000 26 C 8.910527 3.036308 11.050022 1.402751 9.138045 27 C 7.909282 3.766185 9.655549 1.402996 7.705300 28 C 9.945690 4.417375 12.136947 2.424393 9.959417 29 C 9.056399 4.950159 10.877013 2.424381 8.658291 30 C 10.014959 5.216379 12.062681 2.800119 9.744617 31 C 11.244028 6.622182 13.321774 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568850 3.887184 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296463 4.862257 5.744742 4.853031 6.445234 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799566 8.189708 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104918 2.747011 11.315088 2.163252 9.557788 46 H 7.242808 4.021112 8.730736 2.146168 6.928758 47 H 10.834995 5.085873 13.139142 3.409993 10.907937 48 H 9.348586 5.891264 11.011170 3.410030 8.717550 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683128 4.819724 6.764285 6.054491 6.927087 34 H 6.965091 6.346856 8.177159 7.655792 8.485120 35 H 6.172728 4.650608 7.109576 5.830340 6.966609 36 H 7.656118 6.331368 8.708007 7.563911 8.671662 37 H 6.517104 5.586032 7.614794 6.830802 7.755656 38 H 6.852663 5.113918 7.689457 6.183318 7.402094 39 H 8.698084 6.868170 9.566558 7.931481 9.229651 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227392 8.454259 10.345842 9.660446 10.545994 43 H 2.935382 4.308815 4.267098 5.311019 5.297214 44 H 9.726293 8.140546 10.438756 8.973571 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176300 5.531639 42 H 11.823679 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916274 7.000653 6.630335 46 H 4.602419 5.546948 4.307082 5.827707 3.809082 47 H 2.670549 8.961736 7.668976 9.029390 8.124994 48 H 2.672845 8.031249 6.531318 8.177520 6.058476 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503365 6.693394 45 H 7.965628 6.714196 7.399042 9.219554 11.192505 46 H 5.501239 4.985464 4.180628 5.836430 9.387939 47 H 9.694040 8.522944 8.729790 10.630683 13.272387 48 H 7.810856 7.253012 6.257823 7.893428 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300141 2.293887 10.228323 0.000000 46 H 8.327659 7.851319 4.769593 7.336147 4.296035 47 H 13.103419 11.190465 4.728490 11.396069 2.463271 48 H 10.347335 10.043484 6.330149 8.910756 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837289602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293680660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 193. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000089 -0.000000549 -0.000000381 2 9 0.000000097 -0.000000038 0.000000168 3 9 -0.000000189 0.000000872 0.000000504 4 8 -0.000000083 0.000000282 0.000000123 5 7 0.000000330 -0.000000011 0.000000577 6 7 0.000000009 -0.000000183 -0.000000315 7 7 0.000000184 0.000000218 0.000000689 8 7 0.000000382 0.000000205 0.000000952 9 7 -0.000000019 -0.000000418 -0.000000636 10 6 -0.000000004 0.000000152 0.000000119 11 6 -0.000000079 0.000000002 -0.000000199 12 6 0.000000185 -0.000000092 0.000000285 13 6 -0.000000053 0.000000337 0.000000238 14 6 -0.000000306 0.000000234 -0.000000392 15 6 -0.000000102 -0.000000262 -0.000000284 16 6 -0.000000037 0.000000232 0.000000258 17 6 -0.000000198 0.000000626 0.000000254 18 6 0.000000088 -0.000000427 -0.000000398 19 6 -0.000000053 0.000000417 0.000000320 20 6 -0.000000235 0.000000805 0.000000390 21 6 0.000000326 0.000000060 0.000000770 22 6 0.000000137 -0.000000684 -0.000000542 23 6 -0.000000160 0.000000698 0.000000418 24 6 -0.000000068 -0.000000448 -0.000000516 25 6 0.000000264 0.000000327 0.000001015 26 6 0.000000059 -0.000000700 -0.000000615 27 6 -0.000000022 -0.000000191 -0.000000360 28 6 0.000000086 -0.000000679 -0.000000679 29 6 -0.000000112 -0.000000205 -0.000000380 30 6 -0.000000045 -0.000000440 -0.000000556 31 6 -0.000000134 -0.000000470 -0.000000538 32 1 -0.000000067 -0.000000078 -0.000000229 33 1 0.000000207 -0.000000207 0.000000237 34 1 0.000000230 -0.000000240 0.000000254 35 1 -0.000000326 0.000000318 -0.000000393 36 1 -0.000000358 0.000000400 -0.000000332 37 1 -0.000000350 0.000000134 -0.000000617 38 1 -0.000000011 0.000000323 0.000000335 39 1 -0.000000216 0.000000706 0.000000266 40 1 0.000000002 0.000000331 0.000000349 41 1 -0.000000304 0.000001030 0.000000452 42 1 0.000000391 -0.000000131 0.000000771 43 1 0.000000217 -0.000000900 -0.000000509 44 1 0.000000280 0.000000446 0.000001119 45 1 0.000000136 -0.000000902 -0.000000656 46 1 -0.000000106 -0.000000008 -0.000000273 47 1 0.000000093 -0.000000888 -0.000000739 48 1 -0.000000156 -0.000000004 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000019 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 40 DE= -3.50D-11 DEPred=-2.02D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00318 0.00363 0.00539 0.00561 Eigenvalues --- 0.00832 0.00999 0.01293 0.01400 0.01511 Eigenvalues --- 0.01815 0.01871 0.01889 0.02043 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02174 Eigenvalues --- 0.02179 0.02196 0.02206 0.02208 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02417 Eigenvalues --- 0.02486 0.02490 0.02517 0.02798 0.03972 Eigenvalues --- 0.04237 0.04875 0.05087 0.05422 0.05621 Eigenvalues --- 0.05674 0.05708 0.05948 0.06420 0.06635 Eigenvalues --- 0.07348 0.07938 0.08297 0.09235 0.12506 Eigenvalues --- 0.14648 0.15328 0.15769 0.15913 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16080 0.16172 0.16772 0.17126 Eigenvalues --- 0.17327 0.19365 0.20361 0.22003 0.22230 Eigenvalues --- 0.22638 0.22752 0.23365 0.23873 0.24048 Eigenvalues --- 0.24522 0.24552 0.24807 0.24985 0.25049 Eigenvalues --- 0.25133 0.25309 0.25861 0.26267 0.27638 Eigenvalues --- 0.27706 0.28903 0.29657 0.30751 0.31722 Eigenvalues --- 0.32924 0.33092 0.34225 0.34448 0.34453 Eigenvalues --- 0.34550 0.34640 0.34751 0.34826 0.35339 Eigenvalues --- 0.35344 0.35352 0.35459 0.35470 0.35530 Eigenvalues --- 0.35663 0.35897 0.35944 0.36031 0.36204 Eigenvalues --- 0.36992 0.41228 0.41615 0.42428 0.42803 Eigenvalues --- 0.43364 0.44689 0.44773 0.45359 0.46056 Eigenvalues --- 0.46460 0.46997 0.47129 0.47439 0.47664 Eigenvalues --- 0.48167 0.49080 0.49599 0.51068 0.52319 Eigenvalues --- 0.53190 0.53708 0.54851 0.56267 0.60630 Eigenvalues --- 0.64778 0.66806 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.39667645D-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= 1.71407667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 -2.23421 D66 0.92591 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0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95723 0.00000 0.00000 0.00003 0.00003 -2.95720 D90 0.18735 0.00000 0.00000 0.00003 0.00003 0.18738 D91 0.20195 0.00000 0.00000 0.00003 0.00003 0.20198 D92 -2.93665 0.00000 0.00000 0.00003 0.00003 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 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=-3.682840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671834 2.621709 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963783 -0.889620 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372887 8 7 0 -3.686370 3.488528 0.624269 9 7 0 8.584634 0.992333 -1.721467 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349058 0.787615 1.042877 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772291 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218925 2.462677 1.314803 22 6 0 2.395880 -1.261429 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398392 26 6 0 5.127246 -0.656788 1.224526 27 6 0 3.959572 -0.086081 -0.813443 28 6 0 6.326042 -0.253788 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579640 0.653821 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385044 1.985320 35 1 0 -0.124130 -2.144606 -1.658511 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434536 -3.527916 -0.590874 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203342 0.958391 41 1 0 -5.104450 -0.247472 -3.140510 42 1 0 -3.640792 2.041831 2.216517 43 1 0 3.077528 -1.238508 3.243619 44 1 0 -2.874533 4.321612 -1.181343 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029790 -0.028321 -1.369637 47 1 0 7.251798 -0.321681 1.220371 48 1 0 5.173428 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781287 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468088 5.732488 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710994 27 C 4.964232 7.993883 10.970886 4.760764 6.591993 28 C 6.083331 9.967772 13.469718 7.361045 8.720229 29 C 6.283833 9.351895 12.177673 5.927709 7.744644 30 C 6.763164 10.262515 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360955 9.972907 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075309 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098700 5.121836 37 H 3.893428 4.681418 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034581 5.746293 4.830502 2.129497 43 H 2.451894 6.798776 11.086208 6.084876 6.591290 44 H 7.968121 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982991 46 H 4.883529 7.354174 10.030880 3.813593 5.903820 47 H 6.790837 10.838772 14.473878 8.408011 9.645202 48 H 7.106841 9.817249 12.278596 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634637 12.740134 0.000000 10 C 3.179292 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312941 4.119675 11.709760 1.531702 14 C 3.005868 5.362142 6.863080 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269159 12.831144 2.571201 17 C 5.436372 3.613946 4.437411 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720263 14.123170 3.861225 20 C 6.778789 4.599149 4.873433 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276191 3.504229 22 C 2.313607 6.414443 7.920000 7.772181 4.748266 23 C 7.356620 5.202486 4.986711 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754720 4.038000 26 C 3.732182 7.880328 9.758267 4.832391 6.767391 27 C 2.822393 6.432181 8.561850 4.835151 5.497375 28 C 4.866611 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535937 10.622196 2.592457 7.869070 31 C 6.455178 9.663371 11.766422 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330940 2.162197 34 H 3.973510 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260156 6.373504 7.828249 10.151665 3.496611 38 H 3.737460 1.954485 4.043845 9.561799 1.929021 39 H 5.191932 3.529782 4.784933 11.344979 2.702396 40 H 7.569074 5.850882 5.236977 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818170 4.710258 42 H 6.364526 3.226778 2.151805 12.886822 3.901783 43 H 3.356844 7.249098 8.657724 7.743187 5.761917 44 H 7.130101 2.102444 2.147869 11.945222 4.873142 45 H 4.091332 8.317824 10.046678 5.636958 7.075455 46 H 2.442587 5.653252 7.839049 5.658782 4.695861 47 H 5.834818 9.696396 11.598128 3.486759 8.845932 48 H 4.840887 7.556555 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396477 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691293 6.947876 5.362872 4.108237 28 C 7.339019 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958954 8.211045 6.628857 5.493889 30 C 7.514188 7.898426 9.341686 7.676714 6.294983 31 C 8.887422 9.217864 10.634232 8.980401 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839661 8.562711 6.878842 4.850318 46 H 4.528529 5.065598 6.081781 4.610948 3.695193 47 H 8.283084 8.673914 10.361685 8.623983 6.869058 48 H 7.013780 7.379099 8.447620 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128205 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257721 5.179113 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914798 4.173434 4.657470 4.199276 5.170901 35 H 4.579858 3.813004 4.066253 5.604465 4.979490 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600168 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598904 7.064413 3.955755 5.098705 43 H 7.547695 8.272068 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163159 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242442 6.469273 2.659850 8.498592 7.836123 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713788 8.820789 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962364 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138062 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945704 4.417375 12.136949 2.424393 9.959431 29 C 9.056379 4.950157 10.877011 2.424381 8.658267 30 C 10.014955 5.216377 12.062681 2.800118 9.744612 31 C 11.244023 6.622180 13.321774 4.229539 10.822218 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760959 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608502 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799560 8.189709 3.146438 43 H 7.554100 1.081048 9.791565 2.946808 8.431137 44 H 3.131292 8.473991 5.779869 8.548409 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242771 4.021109 8.730732 2.146168 6.928714 47 H 10.835018 5.085874 13.139144 3.409993 10.907961 48 H 9.348553 5.891260 11.011167 3.410030 8.717511 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126236 8.077304 7.504472 8.383432 33 H 5.683142 4.819704 6.764295 6.054473 6.927082 34 H 6.965101 6.346841 8.177165 7.655779 8.485116 35 H 6.172719 4.650622 7.109570 5.830353 6.966612 36 H 7.656110 6.331379 8.708001 7.563922 8.671664 37 H 6.517090 5.586049 7.614783 6.830818 7.755659 38 H 6.852672 5.113905 7.689464 6.183306 7.402092 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132541 10.166389 12.354935 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227409 8.454240 10.345856 9.660427 10.545991 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726311 8.140521 10.438770 8.973546 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318475 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778097 6.575076 6.176301 5.531638 42 H 11.823675 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580340 5.216324 5.924737 44 H 11.079094 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916299 7.000672 6.630317 46 H 4.602419 5.546953 4.307045 5.827682 3.809110 47 H 2.670549 8.961733 7.668993 9.029403 8.124982 48 H 2.672844 8.031253 6.531290 8.177499 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851317 5.681489 6.554665 8.256402 9.349851 44 H 7.084248 8.241196 3.660987 4.503364 6.693393 45 H 7.965611 6.714169 7.399057 9.219556 11.192509 46 H 5.501261 4.985497 4.180601 5.836426 9.387932 47 H 9.694029 8.522927 8.729801 10.630686 13.272391 48 H 7.810875 7.253038 6.257803 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327657 7.851285 4.769587 7.336102 4.296034 47 H 13.103421 11.190488 4.728492 11.396095 2.463271 48 H 10.347334 10.043454 6.330142 8.910714 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839196442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295587245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2437 674. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000630 -0.000000356 2 9 0.000000089 -0.000000037 0.000000149 3 9 -0.000000219 0.000000871 0.000000501 4 8 -0.000000081 0.000000281 0.000000150 5 7 0.000000133 0.000000031 0.000000638 6 7 -0.000000170 -0.000000202 -0.000000355 7 7 0.000000277 0.000000218 0.000000655 8 7 0.000000438 0.000000129 0.000001090 9 7 -0.000000101 -0.000000446 -0.000000593 10 6 -0.000000021 0.000000113 0.000000079 11 6 -0.000000149 0.000000065 -0.000000193 12 6 0.000000209 -0.000000106 0.000000297 13 6 -0.000000110 0.000000336 0.000000194 14 6 -0.000000281 0.000000210 -0.000000411 15 6 0.000000100 -0.000000185 -0.000000379 16 6 0.000000024 0.000000247 0.000000217 17 6 -0.000000159 0.000000621 0.000000338 18 6 -0.000000078 -0.000000494 -0.000000481 19 6 -0.000000031 0.000000410 0.000000365 20 6 -0.000000199 0.000000816 0.000000385 21 6 0.000000351 0.000000035 0.000000799 22 6 0.000000115 -0.000000668 -0.000000345 23 6 -0.000000176 0.000000695 0.000000391 24 6 0.000000080 -0.000000455 -0.000000404 25 6 0.000000220 0.000000346 0.000000937 26 6 0.000000205 -0.000000670 -0.000000583 27 6 -0.000000104 -0.000000181 -0.000000491 28 6 0.000000025 -0.000000633 -0.000000748 29 6 0.000000098 -0.000000199 -0.000000380 30 6 0.000000064 -0.000000429 -0.000000540 31 6 -0.000000209 -0.000000496 -0.000000517 32 1 -0.000000057 -0.000000064 -0.000000230 33 1 0.000000220 -0.000000204 0.000000247 34 1 0.000000229 -0.000000242 0.000000237 35 1 -0.000000341 0.000000309 -0.000000373 36 1 -0.000000343 0.000000405 -0.000000321 37 1 -0.000000358 0.000000141 -0.000000614 38 1 -0.000000009 0.000000328 0.000000325 39 1 -0.000000231 0.000000703 0.000000278 40 1 -0.000000012 0.000000326 0.000000350 41 1 -0.000000316 0.000001033 0.000000443 42 1 0.000000420 -0.000000101 0.000000700 43 1 0.000000215 -0.000000895 -0.000000496 44 1 0.000000291 0.000000468 0.000001093 45 1 0.000000109 -0.000000855 -0.000000678 46 1 -0.000000153 -0.000000046 -0.000000287 47 1 0.000000043 -0.000000861 -0.000000744 48 1 -0.000000180 -0.000000038 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001093 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000040 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 41 DE= 4.32D-11 DEPred=-3.68D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00127 0.00343 0.00373 0.00540 0.00578 Eigenvalues --- 0.00842 0.01001 0.01323 0.01399 0.01511 Eigenvalues --- 0.01815 0.01876 0.01884 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02174 Eigenvalues --- 0.02179 0.02196 0.02206 0.02210 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02416 Eigenvalues --- 0.02482 0.02495 0.02516 0.02798 0.03973 Eigenvalues --- 0.04238 0.04876 0.05090 0.05425 0.05623 Eigenvalues --- 0.05674 0.05708 0.05955 0.06432 0.06654 Eigenvalues --- 0.07346 0.07948 0.08305 0.09239 0.12530 Eigenvalues --- 0.14656 0.15349 0.15788 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16025 0.16080 0.16171 0.16785 0.17126 Eigenvalues --- 0.17327 0.19354 0.20393 0.22019 0.22261 Eigenvalues --- 0.22661 0.22799 0.23378 0.23877 0.24073 Eigenvalues --- 0.24505 0.24557 0.24803 0.24990 0.25060 Eigenvalues --- 0.25132 0.25312 0.25864 0.26265 0.27641 Eigenvalues --- 0.27725 0.28916 0.29660 0.30762 0.31738 Eigenvalues --- 0.32918 0.33095 0.34231 0.34449 0.34454 Eigenvalues --- 0.34547 0.34644 0.34753 0.34826 0.35340 Eigenvalues --- 0.35348 0.35359 0.35459 0.35469 0.35531 Eigenvalues --- 0.35661 0.35897 0.35945 0.36031 0.36202 Eigenvalues --- 0.37010 0.41262 0.41638 0.42425 0.42809 Eigenvalues --- 0.43365 0.44728 0.44782 0.45350 0.46081 Eigenvalues --- 0.46458 0.46994 0.47137 0.47432 0.47669 Eigenvalues --- 0.48144 0.49092 0.49601 0.51127 0.52322 Eigenvalues --- 0.53204 0.53710 0.54857 0.56272 0.60633 Eigenvalues --- 0.64784 0.66839 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.01696239D-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= 1.26969782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D2 -3.11969 0.00000 0.00000 0.00001 0.00001 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12466 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 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-0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.609642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671855 2.621697 2 9 0 -3.554165 -0.958785 1.771960 3 9 0 -6.963784 -0.889599 -1.441937 4 8 0 -0.771346 0.245922 -1.229449 5 7 0 -2.101966 1.983022 0.745717 6 7 0 1.547138 -1.082997 0.259971 7 7 0 -1.827006 2.687797 -0.372859 8 7 0 -3.686364 3.488526 0.624311 9 7 0 8.584634 0.992318 -1.721478 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600219 0.290937 12 6 0 -1.349059 0.787603 1.042886 13 6 0 -2.971508 -0.419819 -0.464536 14 6 0 -0.803573 -2.548621 -0.906802 15 6 0 0.480109 -1.430940 0.907690 16 6 0 -3.931949 -0.771253 0.483792 17 6 0 -3.423573 -0.236777 -1.772293 18 6 0 2.643291 -0.980275 1.083768 19 6 0 -5.275577 -0.934681 0.187747 20 6 0 -4.761710 -0.391387 -2.121650 21 6 0 -3.218921 2.462667 1.314834 22 6 0 2.395875 -1.261440 2.404867 23 6 0 -5.668770 -0.737668 -1.129741 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805263 3.579439 -0.398352 26 6 0 5.127230 -0.656685 1.224560 27 6 0 3.959586 -0.086181 -0.813482 28 6 0 6.326026 -0.253689 0.657997 29 6 0 5.153755 0.318042 -1.390324 30 6 0 6.345015 0.238211 -0.655523 31 6 0 7.579639 0.653811 -1.243933 32 1 0 -1.545339 -2.022949 1.050757 33 1 0 -0.293425 1.048725 1.149668 34 1 0 -1.717346 0.385021 1.985324 35 1 0 -0.124128 -2.144595 -1.658527 36 1 0 -1.791735 -2.677194 -1.356509 37 1 0 -0.434538 -3.527913 -0.590902 38 1 0 -0.965734 1.199992 -1.302731 39 1 0 -2.690566 0.027797 -2.526457 40 1 0 -5.988686 -1.203352 0.958377 41 1 0 -5.104449 -0.247432 -3.140512 42 1 0 -3.640786 2.041813 2.216544 43 1 0 3.077521 -1.238530 3.243616 44 1 0 -2.874529 4.321626 -1.181295 45 1 0 5.129644 -1.051814 2.235773 46 1 0 3.029816 -0.028497 -1.369703 47 1 0 7.251770 -0.321500 1.220433 48 1 0 5.173455 0.697973 -2.406871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998683 3.437483 6.055993 2.947770 0.000000 6 N 2.562566 5.322108 8.681571 3.059373 4.790864 7 N 5.881575 4.569561 6.350369 2.794802 1.350379 8 N 7.089612 4.594905 5.846267 4.737958 2.188973 9 N 9.349294 12.781290 15.664388 9.398593 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124261 6.366442 2.394038 3.813387 12 C 3.595795 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155612 6.402103 2.813291 4.995241 15 C 1.751118 4.152742 7.824662 2.990881 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235586 9.933946 4.302821 5.604718 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380441 4.115860 2.357828 4.138259 4.575352 21 C 5.875429 3.468095 5.732492 4.168688 1.342215 22 C 1.714180 5.991257 10.126173 5.050909 5.788773 23 C 7.489451 3.597265 1.340750 4.996214 4.862261 24 C 3.978297 7.599001 11.068319 5.074718 6.554343 25 C 7.021850 5.085920 6.193114 3.992478 2.086161 26 C 4.709569 8.703881 12.383742 6.452136 7.710941 27 C 4.964236 7.993899 10.970891 4.760781 6.592050 28 C 6.083333 9.967761 13.469712 7.361029 8.720184 29 C 6.283838 9.351909 12.177676 5.927723 7.744696 30 C 6.763168 10.262516 13.379630 7.139470 8.738382 31 C 8.188653 11.647218 14.626430 8.360953 9.972913 32 H 2.800026 2.384945 6.071042 3.308501 4.055945 33 H 3.263170 3.879403 7.413986 2.555992 2.075309 34 H 3.271465 2.285879 6.394989 3.353958 2.058681 35 H 4.393229 4.993951 6.957213 2.513478 5.170054 36 H 4.824478 3.980755 5.472923 3.098700 5.121837 37 H 3.893429 4.681412 7.093378 3.842266 5.910776 38 H 5.155363 4.562239 6.353139 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857004 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334069 5.200171 2.598972 4.761444 5.393756 42 H 5.761689 3.034591 5.746300 4.830505 2.129497 43 H 2.451892 6.798772 11.086206 6.084873 6.591281 44 H 7.968116 6.088214 6.629238 4.586618 3.127186 45 H 4.444326 8.696685 12.641316 6.965168 7.982900 46 H 4.883535 7.354202 10.030890 3.813634 5.903931 47 H 6.790837 10.838752 14.473870 8.407988 9.645131 48 H 7.106846 9.817272 12.278601 6.077115 8.032553 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599962 10.634644 12.740141 0.000000 10 C 3.179291 2.946703 4.380061 10.275985 0.000000 11 C 2.480919 4.441429 5.821287 10.016623 1.556885 12 C 3.535542 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119681 11.709759 1.531703 14 C 3.005870 5.362144 6.863085 10.066795 2.545157 15 C 1.295822 4.891480 6.452980 8.858218 2.527075 16 C 5.492511 4.138800 4.269166 12.831144 2.571201 17 C 5.436373 3.613942 4.437415 12.071052 2.543256 18 C 1.375044 5.963226 7.761818 6.860036 4.371306 19 C 6.824709 5.032819 4.720270 14.123169 3.861225 20 C 6.778790 4.599145 4.873437 13.423847 3.838359 21 C 6.033223 2.199186 1.322011 12.276197 3.504232 22 C 2.313607 6.414434 7.919988 7.772187 4.748262 23 C 7.356621 5.202483 4.986717 14.370195 4.327774 24 C 2.446590 6.672716 8.631291 5.392573 5.466033 25 C 6.412105 1.323882 1.352939 11.754727 4.038002 26 C 3.732189 7.880273 9.758203 4.832390 6.767376 27 C 2.822384 6.432243 8.561912 4.835151 5.497392 28 C 4.866616 8.728512 10.688932 3.509380 7.856284 29 C 4.206432 7.441908 9.605125 3.512157 6.788273 30 C 5.059975 8.535941 10.622198 2.592457 7.869070 31 C 6.455176 9.663376 11.766426 1.163035 9.183520 32 H 3.327501 4.929213 5.928086 10.926732 2.142093 33 H 2.953553 2.712289 4.211967 9.330948 2.162198 34 H 3.973509 3.297852 3.919329 10.965399 2.202718 35 H 2.756947 5.282495 7.045065 9.256712 2.813204 36 H 4.037641 5.454534 6.747546 11.012155 2.760224 37 H 3.260159 6.373505 7.828253 10.151657 3.496611 38 H 3.737459 1.954487 4.043849 9.561799 1.929021 39 H 5.191934 3.529777 4.784935 11.344974 2.702396 40 H 7.569075 5.850881 5.236985 14.979461 4.725561 41 H 7.516985 5.197799 5.490195 13.818163 4.710258 42 H 6.364525 3.226779 2.151804 12.886829 3.901787 43 H 3.356844 7.249091 8.657712 7.743199 5.761914 44 H 7.130100 2.102444 2.147869 11.945229 4.873144 45 H 4.091347 8.317730 10.046567 5.636956 7.075432 46 H 2.442569 5.653377 7.839172 5.658782 4.695896 47 H 5.834826 9.696319 11.598036 3.486759 8.845911 48 H 4.840875 7.556656 9.770959 3.491782 7.107920 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857399 4.481198 17 C 3.548295 3.643926 1.395742 3.599736 4.883346 18 C 3.663322 4.366454 5.851267 4.278194 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728293 4.801093 2.439602 4.668658 6.142820 21 C 4.798991 2.525110 3.396482 5.990206 5.385978 22 C 3.912637 4.480859 6.144152 4.781261 2.437299 23 C 5.069867 5.070173 2.796202 5.196094 6.514635 24 C 4.919869 5.476760 6.968531 5.316929 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132154 26 C 6.151222 6.637868 8.276395 6.580011 4.721822 27 C 5.188896 5.691337 6.947888 5.362835 4.108232 28 C 7.339024 7.754957 9.366527 7.651568 5.968501 29 C 6.549911 6.958993 8.211055 6.628823 5.493885 30 C 7.514186 7.898430 9.341685 7.676710 6.294983 31 C 8.887419 9.217868 10.634230 8.980393 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608763 34 H 2.741320 1.088989 2.867491 4.219672 3.047592 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772950 3.728032 39 H 3.724201 3.888079 2.128570 3.580776 4.896373 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608807 5.716211 3.426368 5.364929 6.998280 42 H 4.959783 2.864006 3.700778 6.235155 5.545709 43 H 4.950125 5.342568 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979217 45 H 6.339382 6.839593 8.562696 6.878901 4.850331 46 H 4.528512 5.065684 6.081805 4.610875 3.695182 47 H 8.283092 8.673862 10.361669 8.624021 6.869064 48 H 7.013765 7.379163 8.447635 6.965302 6.127485 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.105999 6.802409 4.128211 4.726017 22 C 6.631152 7.236337 1.373161 7.992094 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078859 25 C 4.579969 4.102868 7.257713 5.179116 4.750252 26 C 9.090137 9.070484 2.508882 10.458042 10.443114 27 C 8.026741 7.446680 2.476206 9.327950 8.824141 28 C 10.272501 10.047949 3.777797 11.631082 11.431679 29 C 9.340712 8.603736 3.756220 10.622174 9.967676 30 C 10.389083 9.843683 4.267622 11.710035 11.220751 31 C 11.727426 11.051832 5.697014 13.031868 12.416591 32 H 2.753925 3.832464 4.316582 3.980425 4.803249 33 H 4.122447 4.470816 3.570082 5.448029 5.721976 34 H 2.914796 4.173432 4.657466 4.199274 5.170899 35 H 4.579859 3.813011 4.066255 5.604466 4.979497 36 H 3.405853 2.965031 5.338908 4.190254 3.825063 37 H 4.581051 4.600173 4.332206 5.546784 5.559263 38 H 3.984458 2.885441 4.844997 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316707 4.598910 7.064405 3.955764 5.098711 43 H 7.547692 8.272066 2.218151 8.899714 9.537152 44 H 5.461508 4.629229 7.980413 5.938692 5.163158 45 H 9.233668 9.480844 2.741202 10.605506 10.828767 46 H 7.242465 6.469288 2.659850 8.498610 7.836133 47 H 11.216973 11.087224 4.657332 12.584786 12.469887 48 H 9.665555 8.670948 4.626317 10.889438 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825180 0.000000 23 C 4.713793 8.820787 0.000000 24 C 7.807841 2.538197 9.735806 0.000000 25 C 2.086456 7.638324 5.231827 7.962358 0.000000 26 C 8.910485 3.036306 11.050018 1.402751 9.137999 27 C 7.909319 3.766191 9.655552 1.402996 7.705342 28 C 9.945654 4.417375 12.136942 2.424393 9.959376 29 C 9.056434 4.950165 10.877015 2.424381 8.658330 30 C 10.014957 5.216382 12.062679 2.800119 9.744615 31 C 11.244027 6.622185 13.321771 4.229540 10.822223 32 H 4.794930 4.236352 4.838305 5.688421 5.922337 33 H 3.253465 3.760948 6.105836 4.568845 3.887185 34 H 2.649697 4.450330 5.155367 5.915376 4.131559 35 H 6.296466 4.862258 5.744746 4.853032 6.445238 36 H 5.965827 5.804170 4.341035 6.371068 6.410207 37 H 6.875439 4.703485 5.955921 5.380505 7.494789 38 H 3.677342 5.577217 5.089499 5.509238 3.140627 39 H 4.578566 7.200832 3.377343 7.303192 4.141999 40 H 4.608509 8.508618 2.163202 9.947129 5.903388 41 H 5.545264 9.382660 2.145224 9.744564 5.239336 42 H 1.080819 6.883911 4.799568 8.189703 3.146438 43 H 7.554088 1.081048 9.791564 2.946813 8.431127 44 H 3.131292 8.473980 5.779869 8.548403 1.081036 45 H 9.104847 2.747003 11.315083 2.163253 9.557713 46 H 7.242882 4.021120 8.730744 2.146167 6.928843 47 H 10.834937 5.085871 13.139134 3.409993 10.907873 48 H 9.348647 5.891271 11.011174 3.410030 8.717622 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813227 6.126227 8.077310 7.504464 8.383431 33 H 5.683092 4.819759 6.764256 6.054521 6.927087 34 H 6.965065 6.346882 8.177137 7.655815 8.485121 35 H 6.172749 4.650580 7.109592 5.830314 6.966605 36 H 7.656138 6.331344 8.708022 7.563888 8.671658 37 H 6.517140 5.585999 7.614822 6.830773 7.755656 38 H 6.852638 5.113940 7.689434 6.183336 7.402090 39 H 8.698079 6.868173 9.566552 7.931482 9.229647 40 H 11.132533 10.166399 12.354927 11.488473 12.522098 41 H 11.131424 9.359370 12.045101 10.421788 11.726092 42 H 9.227352 8.454294 10.345808 9.660478 10.545993 43 H 2.935376 4.308827 4.267097 5.311032 5.297222 44 H 9.726246 8.140588 10.438712 8.973612 10.097064 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409799 2.157474 48 H 3.876148 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238351 3.318471 0.000000 34 H 9.845521 2.588691 1.779431 0.000000 35 H 8.206765 3.061839 4.255810 4.713274 0.000000 36 H 9.946402 2.506726 4.733743 4.533271 1.776454 37 H 9.063128 2.488743 4.898480 4.857324 1.774752 38 H 8.563012 4.032641 2.547379 3.469929 3.467153 39 H 10.368890 4.279435 4.505827 4.629356 3.472635 40 H 13.870785 4.519248 6.127351 4.671391 6.490544 41 H 12.856724 5.778101 6.575075 6.176298 5.531646 42 H 11.823680 4.719348 3.650928 2.549126 6.701423 43 H 6.632354 5.176368 4.580332 5.216318 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043044 45 H 4.584756 6.848560 5.916213 7.000607 6.630375 46 H 4.602418 5.546937 4.307153 5.827757 3.809023 47 H 2.670549 8.961743 7.668930 9.029356 8.125020 48 H 2.672845 8.031239 6.531368 8.177558 6.058432 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081177 4.634556 2.417973 0.000000 40 H 5.014509 6.217106 6.009885 4.953523 0.000000 41 H 4.478893 6.250611 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239775 4.198418 43 H 6.851318 5.681493 6.554660 8.256401 9.349849 44 H 7.084251 8.241200 3.660990 4.503362 6.693396 45 H 7.965666 6.714259 7.399005 9.219549 11.192496 46 H 5.501193 4.985397 4.180680 5.836439 9.387950 47 H 9.694065 8.522989 8.729757 10.630674 13.272377 48 H 7.810818 7.252960 6.257858 7.893432 11.812422 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546601 0.000000 44 H 5.448611 4.162932 9.269416 0.000000 45 H 11.588276 9.300073 2.293865 10.228245 0.000000 46 H 8.327663 7.851387 4.769608 7.336236 4.296035 47 H 13.103414 11.190410 4.728484 11.396001 2.463268 48 H 10.347334 10.043541 6.330164 8.910833 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837626191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294017562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 263 162. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000383 -0.000000338 2 9 0.000000116 -0.000000049 0.000000229 3 9 -0.000000160 0.000000867 0.000000497 4 8 -0.000000126 0.000000295 0.000000134 5 7 0.000000424 0.000000038 0.000000430 6 7 0.000000046 -0.000000263 -0.000000347 7 7 0.000000043 0.000000176 0.000000820 8 7 0.000000201 0.000000300 0.000000950 9 7 0.000000022 -0.000000413 -0.000000663 10 6 -0.000000023 0.000000294 0.000000103 11 6 0.000000034 -0.000000295 -0.000000201 12 6 0.000000136 -0.000000057 0.000000286 13 6 0.000000010 0.000000306 0.000000352 14 6 -0.000000370 0.000000347 -0.000000343 15 6 -0.000000257 -0.000000245 -0.000000283 16 6 -0.000000006 0.000000259 0.000000173 17 6 -0.000000207 0.000000618 0.000000198 18 6 0.000000261 -0.000000286 -0.000000245 19 6 -0.000000124 0.000000413 0.000000254 20 6 -0.000000204 0.000000807 0.000000358 21 6 0.000000385 0.000000043 0.000000774 22 6 0.000000119 -0.000000776 -0.000000654 23 6 -0.000000188 0.000000691 0.000000516 24 6 -0.000000088 -0.000000453 -0.000000575 25 6 0.000000518 0.000000228 0.000000963 26 6 -0.000000130 -0.000000730 -0.000000603 27 6 0.000000022 -0.000000223 -0.000000222 28 6 0.000000126 -0.000000741 -0.000000609 29 6 -0.000000324 -0.000000179 -0.000000463 30 6 -0.000000121 -0.000000454 -0.000000557 31 6 0.000000022 -0.000000400 -0.000000595 32 1 -0.000000090 -0.000000114 -0.000000233 33 1 0.000000184 -0.000000191 0.000000239 34 1 0.000000251 -0.000000211 0.000000265 35 1 -0.000000319 0.000000316 -0.000000416 36 1 -0.000000359 0.000000388 -0.000000348 37 1 -0.000000335 0.000000131 -0.000000636 38 1 -0.000000001 0.000000292 0.000000335 39 1 -0.000000238 0.000000706 0.000000250 40 1 0.000000016 0.000000337 0.000000353 41 1 -0.000000293 0.000001028 0.000000457 42 1 0.000000376 -0.000000168 0.000000809 43 1 0.000000210 -0.000000918 -0.000000564 44 1 0.000000238 0.000000466 0.000001122 45 1 0.000000156 -0.000000948 -0.000000663 46 1 -0.000000083 0.000000038 -0.000000271 47 1 0.000000153 -0.000000912 -0.000000710 48 1 -0.000000135 0.000000026 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000070 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 DE= -2.23D-11 DEPred=-2.61D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00184 0.00311 0.00363 0.00537 0.00560 Eigenvalues --- 0.00832 0.00999 0.01288 0.01406 0.01512 Eigenvalues --- 0.01815 0.01874 0.01889 0.02043 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02175 Eigenvalues --- 0.02179 0.02196 0.02206 0.02210 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02421 Eigenvalues --- 0.02486 0.02499 0.02523 0.02797 0.03973 Eigenvalues --- 0.04237 0.04875 0.05086 0.05425 0.05620 Eigenvalues --- 0.05674 0.05708 0.05950 0.06417 0.06627 Eigenvalues --- 0.07349 0.07939 0.08292 0.09236 0.12508 Eigenvalues --- 0.14647 0.15304 0.15763 0.15917 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16025 0.16080 0.16171 0.16766 0.17127 Eigenvalues --- 0.17337 0.19381 0.20373 0.21989 0.22220 Eigenvalues --- 0.22608 0.22750 0.23364 0.23871 0.24050 Eigenvalues --- 0.24528 0.24553 0.24807 0.24986 0.25052 Eigenvalues --- 0.25131 0.25310 0.25861 0.26269 0.27637 Eigenvalues --- 0.27706 0.28894 0.29659 0.30750 0.31725 Eigenvalues --- 0.32913 0.33091 0.34224 0.34448 0.34454 Eigenvalues --- 0.34547 0.34638 0.34750 0.34823 0.35340 Eigenvalues --- 0.35348 0.35354 0.35460 0.35470 0.35530 Eigenvalues --- 0.35664 0.35897 0.35946 0.36027 0.36200 Eigenvalues --- 0.36996 0.41227 0.41629 0.42426 0.42805 Eigenvalues --- 0.43345 0.44669 0.44770 0.45350 0.46074 Eigenvalues --- 0.46459 0.46983 0.47132 0.47432 0.47665 Eigenvalues --- 0.48150 0.49076 0.49601 0.51085 0.52316 Eigenvalues --- 0.53181 0.53706 0.54844 0.56259 0.60601 Eigenvalues --- 0.64782 0.66862 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.01418439D-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: 0.35486 0.64514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 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2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 -0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.456040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621705 2 9 0 -3.554166 -0.958771 1.771967 3 9 0 -6.963783 -0.889616 -1.441933 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101969 1.983028 0.745704 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372876 8 7 0 -3.686371 3.488528 0.624287 9 7 0 8.584636 0.992322 -1.721472 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349060 0.787611 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391405 -2.121649 21 6 0 -3.218926 2.462674 1.314817 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398375 26 6 0 5.127241 -0.656751 1.224538 27 6 0 3.959578 -0.086118 -0.813458 28 6 0 6.326038 -0.253754 0.657976 29 6 0 5.153747 0.318108 -1.390298 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243928 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048736 1.149660 34 1 0 -1.717346 0.385036 1.985322 35 1 0 -0.124129 -2.144599 -1.658517 36 1 0 -1.791734 -2.677200 -1.356494 37 1 0 -0.434534 -3.527913 -0.590885 38 1 0 -0.965737 1.199986 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104448 -0.247459 -3.140512 42 1 0 -3.640791 2.041824 2.216529 43 1 0 3.077526 -1.238512 3.243618 44 1 0 -2.874535 4.321618 -1.181323 45 1 0 5.129661 -1.051937 2.235729 46 1 0 3.029800 -0.028385 -1.369661 47 1 0 7.251789 -0.321618 1.220393 48 1 0 5.173440 0.698090 -2.406826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594901 5.846267 4.737957 2.188973 9 N 9.349291 12.781290 15.664391 9.398597 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021851 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710979 27 C 4.964233 7.993891 10.970889 4.760772 6.592018 28 C 6.083332 9.967770 13.469716 7.361040 8.720217 29 C 6.283835 9.351902 12.177675 5.927716 7.744668 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188650 11.647219 14.626434 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968117 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965184 7.982961 46 H 4.883531 7.354186 10.030884 3.813610 5.903864 47 H 6.790836 10.838766 14.473876 8.408004 9.645181 48 H 7.106843 9.817260 12.278599 6.077101 8.032502 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179293 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778789 4.599147 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414440 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986717 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038001 26 C 3.732184 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432209 8.561877 4.835151 5.497383 28 C 4.866613 8.728548 10.688972 3.509380 7.856294 29 C 4.206437 7.441877 9.605092 3.512157 6.788266 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282492 7.045061 9.256718 2.813202 36 H 4.037640 5.454534 6.747544 11.012160 2.760225 37 H 3.260155 6.373504 7.828252 10.151659 3.496611 38 H 3.737462 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784937 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516983 5.197802 5.490197 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886830 3.901786 43 H 3.356844 7.249096 8.657719 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873143 45 H 4.091337 8.317794 10.046641 5.636957 7.075447 46 H 2.442581 5.653302 7.839098 5.658782 4.695876 47 H 5.834821 9.696374 11.598099 3.486759 8.845926 48 H 4.840883 7.556598 9.770897 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721818 27 C 5.188902 5.691313 6.947882 5.362857 4.108235 28 C 7.339020 7.754980 9.366534 7.651551 5.968499 29 C 6.549916 6.958972 8.211050 6.628844 5.493888 30 C 7.514188 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339371 6.839639 8.562706 6.878862 4.850323 46 H 4.528523 5.065633 6.081791 4.610921 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869060 48 H 7.013775 7.379126 8.447627 6.965337 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102870 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631088 11.431684 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955762 5.098711 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980420 5.938691 5.163161 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242452 6.469279 2.659850 8.498600 7.836127 47 H 11.216985 11.087232 4.657331 12.584795 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638331 5.231828 7.962366 0.000000 26 C 8.910525 3.036308 11.050022 1.402751 9.138043 27 C 7.909286 3.766186 9.655549 1.402996 7.705305 28 C 9.945690 4.417375 12.136947 2.424393 9.959416 29 C 9.056404 4.950160 10.877014 2.424381 8.658296 30 C 10.014961 5.216379 12.062682 2.800118 9.744619 31 C 11.244030 6.622182 13.321774 4.229539 10.822226 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296463 4.862257 5.744742 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380500 7.494788 38 H 3.677341 5.577221 5.089498 5.509244 3.140626 39 H 4.578567 7.200832 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799566 8.189709 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473987 5.779870 8.548410 1.081036 45 H 9.104915 2.747010 11.315088 2.163252 9.557784 46 H 7.242815 4.021113 8.730737 2.146168 6.928766 47 H 10.834992 5.085873 13.139141 3.409993 10.907934 48 H 9.348592 5.891264 11.011171 3.410030 8.717558 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819728 6.764285 6.054495 6.927088 34 H 6.965090 6.346859 8.177158 7.655796 8.485122 35 H 6.172729 4.650606 7.109577 5.830338 6.966609 36 H 7.656119 6.331366 8.708008 7.563909 8.671661 37 H 6.517106 5.586028 7.614795 6.830799 7.755655 38 H 6.852662 5.113921 7.689456 6.183321 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227391 8.454263 10.345841 9.660450 10.545996 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726292 8.140551 10.438754 8.973577 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823681 4.719348 3.650928 2.549126 6.701421 43 H 6.632346 5.176369 4.580337 5.216322 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848547 5.916271 7.000650 6.630337 46 H 4.602418 5.546948 4.307089 5.827712 3.809078 47 H 2.670549 8.961737 7.668974 9.029389 8.124995 48 H 2.672844 8.031248 6.531323 8.177524 6.058472 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241198 3.660989 4.503365 6.693394 45 H 7.965630 6.714199 7.399040 9.219554 11.192505 46 H 5.501236 4.985459 4.180633 5.836431 9.387940 47 H 9.694041 8.522946 8.729788 10.630682 13.272387 48 H 7.810853 7.253007 6.257827 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300137 2.293885 10.228319 0.000000 46 H 8.327659 7.851326 4.769595 7.336156 4.296035 47 H 13.103419 11.190462 4.728489 11.396066 2.463270 48 H 10.347335 10.043490 6.330150 8.910764 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837073807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293464901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000128 -0.000000598 -0.000000350 2 9 0.000000098 -0.000000037 0.000000172 3 9 -0.000000217 0.000000870 0.000000500 4 8 -0.000000078 0.000000285 0.000000144 5 7 0.000000173 0.000000047 0.000000649 6 7 -0.000000157 -0.000000225 -0.000000355 7 7 0.000000272 0.000000233 0.000000672 8 7 0.000000382 0.000000147 0.000001107 9 7 -0.000000130 -0.000000462 -0.000000584 10 6 -0.000000059 0.000000138 0.000000107 11 6 -0.000000109 0.000000004 -0.000000221 12 6 0.000000159 -0.000000118 0.000000266 13 6 -0.000000079 0.000000342 0.000000205 14 6 -0.000000288 0.000000242 -0.000000403 15 6 0.000000079 -0.000000179 -0.000000366 16 6 0.000000017 0.000000249 0.000000216 17 6 -0.000000163 0.000000622 0.000000319 18 6 -0.000000053 -0.000000474 -0.000000474 19 6 -0.000000063 0.000000410 0.000000339 20 6 -0.000000215 0.000000809 0.000000386 21 6 0.000000350 0.000000023 0.000000764 22 6 0.000000120 -0.000000679 -0.000000352 23 6 -0.000000150 0.000000698 0.000000410 24 6 0.000000099 -0.000000456 -0.000000407 25 6 0.000000281 0.000000297 0.000000913 26 6 0.000000124 -0.000000681 -0.000000575 27 6 -0.000000129 -0.000000206 -0.000000432 28 6 0.000000008 -0.000000677 -0.000000654 29 6 -0.000000009 -0.000000196 -0.000000430 30 6 0.000000001 -0.000000445 -0.000000522 31 6 -0.000000000 -0.000000414 -0.000000613 32 1 -0.000000068 -0.000000083 -0.000000218 33 1 0.000000235 -0.000000196 0.000000239 34 1 0.000000237 -0.000000236 0.000000248 35 1 -0.000000344 0.000000305 -0.000000371 36 1 -0.000000347 0.000000402 -0.000000322 37 1 -0.000000354 0.000000143 -0.000000620 38 1 -0.000000002 0.000000328 0.000000327 39 1 -0.000000233 0.000000702 0.000000274 40 1 -0.000000004 0.000000328 0.000000354 41 1 -0.000000311 0.000001032 0.000000446 42 1 0.000000416 -0.000000098 0.000000713 43 1 0.000000214 -0.000000891 -0.000000517 44 1 0.000000276 0.000000474 0.000001097 45 1 0.000000121 -0.000000875 -0.000000690 46 1 -0.000000147 -0.000000023 -0.000000290 47 1 0.000000090 -0.000000873 -0.000000735 48 1 -0.000000169 -0.000000008 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 43 DE= -2.00D-11 DEPred=-4.46D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00139 0.00336 0.00368 0.00540 0.00579 Eigenvalues --- 0.00842 0.01002 0.01321 0.01400 0.01512 Eigenvalues --- 0.01815 0.01877 0.01887 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02175 Eigenvalues --- 0.02179 0.02196 0.02206 0.02211 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02419 Eigenvalues --- 0.02483 0.02501 0.02519 0.02797 0.03974 Eigenvalues --- 0.04237 0.04876 0.05085 0.05423 0.05622 Eigenvalues --- 0.05673 0.05707 0.05954 0.06428 0.06648 Eigenvalues --- 0.07340 0.07953 0.08302 0.09241 0.12526 Eigenvalues --- 0.14653 0.15315 0.15791 0.15927 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16025 0.16081 0.16170 0.16785 0.17128 Eigenvalues --- 0.17335 0.19363 0.20381 0.22019 0.22261 Eigenvalues --- 0.22652 0.22798 0.23380 0.23876 0.24072 Eigenvalues --- 0.24509 0.24554 0.24802 0.24991 0.25064 Eigenvalues --- 0.25130 0.25312 0.25863 0.26270 0.27643 Eigenvalues --- 0.27740 0.28907 0.29661 0.30759 0.31728 Eigenvalues --- 0.32914 0.33083 0.34226 0.34448 0.34454 Eigenvalues --- 0.34546 0.34644 0.34752 0.34825 0.35340 Eigenvalues --- 0.35345 0.35353 0.35460 0.35469 0.35531 Eigenvalues --- 0.35663 0.35897 0.35947 0.36030 0.36201 Eigenvalues --- 0.36997 0.41213 0.41614 0.42422 0.42810 Eigenvalues --- 0.43365 0.44728 0.44782 0.45351 0.46062 Eigenvalues --- 0.46459 0.46999 0.47146 0.47438 0.47666 Eigenvalues --- 0.48153 0.49088 0.49601 0.51138 0.52331 Eigenvalues --- 0.53213 0.53713 0.54860 0.56269 0.60614 Eigenvalues --- 0.64773 0.66879 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.71696871D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83405 0.16595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 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3.13977 D97 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 0.00000 -0.00000 -3.12943 D102 0.02672 -0.00000 -0.00000 0.00000 -0.00000 0.02672 D103 0.00918 0.00000 -0.00000 0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 -0.00000 0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 -0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 -0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 -0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 0.00000 -0.00000 -3.13815 D115 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.974003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621704 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963782 -0.889614 -1.441936 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101970 1.983027 0.745708 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372871 8 7 0 -3.686372 3.488527 0.624293 9 7 0 8.584637 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906792 15 6 0 0.480110 -1.430932 0.907696 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423572 -0.236788 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187750 20 6 0 -4.761709 -0.391402 -2.121650 21 6 0 -3.218927 2.462672 1.314821 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398369 26 6 0 5.127240 -0.656740 1.224542 27 6 0 3.959581 -0.086130 -0.813463 28 6 0 6.326036 -0.253744 0.657979 29 6 0 5.153749 0.318094 -1.390303 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653809 -1.243930 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293428 1.048735 1.149663 34 1 0 -1.717347 0.385033 1.985323 35 1 0 -0.124128 -2.144597 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434533 -3.527911 -0.590889 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690565 0.027782 -2.526458 40 1 0 -5.988685 -1.203351 0.958381 41 1 0 -5.104447 -0.247455 -3.140513 42 1 0 -3.640792 2.041821 2.216533 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874537 4.321620 -1.181316 45 1 0 5.129659 -1.051915 2.235737 46 1 0 3.029804 -0.028406 -1.369669 47 1 0 7.251786 -0.321599 1.220399 48 1 0 5.173444 0.698066 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881574 4.569559 6.350369 2.794802 1.350379 8 N 7.089612 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402100 2.813291 4.995241 15 C 1.751119 4.152744 7.824661 2.990880 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554350 25 C 7.021849 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710974 27 C 4.964234 7.993893 10.970889 4.760774 6.592027 28 C 6.083332 9.967770 13.469716 7.361039 8.720214 29 C 6.283836 9.351905 12.177676 5.927718 7.744677 30 C 6.763165 10.262519 13.379633 7.139474 8.738388 31 C 8.188651 11.647220 14.626434 8.360957 9.972919 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513476 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034586 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965181 7.982952 46 H 4.883532 7.354190 10.030886 3.813615 5.903879 47 H 6.790836 10.838765 14.473875 8.408002 9.645175 48 H 7.106843 9.817264 12.278600 6.077105 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005867 5.362143 6.863084 10.066797 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831147 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375044 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778789 4.599146 4.873438 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504232 22 C 2.313607 6.414438 7.919994 7.772184 4.748263 23 C 7.356621 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672724 8.631300 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754735 4.038002 26 C 3.732185 7.880308 9.758242 4.832391 6.767386 27 C 2.822389 6.432218 8.561887 4.835151 5.497386 28 C 4.866614 8.728545 10.688969 3.509380 7.856293 29 C 4.206436 7.441887 9.605103 3.512157 6.788269 30 C 5.059975 8.535948 10.622206 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330952 2.162198 34 H 3.973513 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282493 7.045062 9.256716 2.813202 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260154 6.373504 7.828252 10.151656 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569076 5.850880 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490197 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886834 3.901786 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130105 2.102444 2.147869 11.945238 4.873144 45 H 4.091339 8.317784 10.046630 5.636957 7.075445 46 H 2.442579 5.653319 7.839115 5.658782 4.695881 47 H 5.834822 9.696367 11.598091 3.486759 8.845924 48 H 4.840882 7.556613 9.770914 3.491782 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637893 8.276402 6.579993 4.721819 27 C 5.188901 5.691320 6.947884 5.362852 4.108235 28 C 7.339021 7.754979 9.366534 7.651554 5.968499 29 C 6.549915 6.958979 8.211052 6.628839 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339373 6.839632 8.562704 6.878868 4.850324 46 H 4.528521 5.065644 6.081794 4.610912 3.695188 47 H 8.283088 8.673894 10.361679 8.623999 6.869061 48 H 7.013773 7.379136 8.447630 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802415 4.128209 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179114 4.750254 26 C 9.090144 9.070489 2.508881 10.458048 10.443117 27 C 8.026738 7.446677 2.476205 9.327947 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581052 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064412 3.955762 5.098711 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836129 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670945 4.626316 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962367 0.000000 26 C 8.910520 3.036307 11.050022 1.402751 9.138038 27 C 7.909295 3.766187 9.655550 1.402996 7.705315 28 C 9.945686 4.417375 12.136947 2.424393 9.959413 29 C 9.056413 4.950161 10.877014 2.424381 8.658307 30 C 10.014964 5.216379 12.062682 2.800119 9.744623 31 C 11.244034 6.622182 13.321774 4.229539 10.822231 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568852 3.887184 34 H 2.649698 4.450334 5.155369 5.915381 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445235 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577219 5.089498 5.509244 3.140626 39 H 4.578567 7.200832 3.377343 7.303192 4.142001 40 H 4.608506 8.508620 2.163202 9.947131 5.903386 41 H 5.545265 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799567 8.189710 3.146438 43 H 7.554093 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779869 8.548412 1.081036 45 H 9.104905 2.747009 11.315087 2.163252 9.557773 46 H 7.242831 4.021114 8.730739 2.146168 6.928784 47 H 10.834986 5.085873 13.139141 3.409993 10.907927 48 H 9.348607 5.891265 11.011172 3.410030 8.717575 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683123 4.819737 6.764282 6.054503 6.927092 34 H 6.965088 6.346866 8.177157 7.655802 8.485124 35 H 6.172732 4.650600 7.109579 5.830332 6.966607 36 H 7.656122 6.331361 8.708010 7.563904 8.671660 37 H 6.517111 5.586021 7.614798 6.830792 7.755653 38 H 6.852659 5.113926 7.689454 6.183326 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227386 8.454272 10.345839 9.660459 10.545999 43 H 2.935380 4.308818 4.267097 5.311022 5.297216 44 H 9.726286 8.140561 10.438751 8.973588 10.097073 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845524 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823685 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580335 5.216321 5.924738 44 H 11.079108 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848549 5.916262 7.000644 6.630344 46 H 4.602419 5.546946 4.307104 5.827723 3.809066 47 H 2.670549 8.961738 7.668969 9.029385 8.124999 48 H 2.672845 8.031247 6.531335 8.177533 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965636 6.714209 7.399034 9.219553 11.192504 46 H 5.501227 4.985446 4.180644 5.836433 9.387943 47 H 9.694044 8.522952 8.729784 10.630681 13.272386 48 H 7.810846 7.252996 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300128 2.293882 10.228307 0.000000 46 H 8.327660 7.851340 4.769597 7.336174 4.296035 47 H 13.103418 11.190456 4.728488 11.396058 2.463270 48 H 10.347335 10.043504 6.330152 8.910782 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836623064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293014189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000563 -0.000000385 2 9 0.000000103 -0.000000037 0.000000175 3 9 -0.000000194 0.000000871 0.000000503 4 8 -0.000000082 0.000000294 0.000000124 5 7 0.000000317 0.000000014 0.000000561 6 7 0.000000006 -0.000000193 -0.000000315 7 7 0.000000190 0.000000233 0.000000711 8 7 0.000000365 0.000000232 0.000000991 9 7 -0.000000031 -0.000000423 -0.000000632 10 6 -0.000000023 0.000000164 0.000000125 11 6 -0.000000072 -0.000000011 -0.000000207 12 6 0.000000173 -0.000000097 0.000000277 13 6 -0.000000050 0.000000334 0.000000244 14 6 -0.000000308 0.000000241 -0.000000389 15 6 -0.000000109 -0.000000244 -0.000000280 16 6 -0.000000027 0.000000234 0.000000247 17 6 -0.000000194 0.000000627 0.000000255 18 6 0.000000119 -0.000000435 -0.000000391 19 6 -0.000000069 0.000000416 0.000000311 20 6 -0.000000237 0.000000803 0.000000386 21 6 0.000000336 0.000000029 0.000000770 22 6 0.000000128 -0.000000664 -0.000000541 23 6 -0.000000154 0.000000697 0.000000429 24 6 -0.000000052 -0.000000450 -0.000000515 25 6 0.000000299 0.000000273 0.000000971 26 6 -0.000000016 -0.000000708 -0.000000614 27 6 -0.000000047 -0.000000214 -0.000000310 28 6 0.000000068 -0.000000725 -0.000000565 29 6 -0.000000220 -0.000000203 -0.000000436 30 6 -0.000000085 -0.000000446 -0.000000554 31 6 0.000000034 -0.000000412 -0.000000617 32 1 -0.000000068 -0.000000083 -0.000000225 33 1 0.000000204 -0.000000205 0.000000235 34 1 0.000000233 -0.000000238 0.000000255 35 1 -0.000000328 0.000000315 -0.000000391 36 1 -0.000000356 0.000000399 -0.000000330 37 1 -0.000000349 0.000000134 -0.000000620 38 1 -0.000000004 0.000000319 0.000000332 39 1 -0.000000220 0.000000705 0.000000267 40 1 0.000000005 0.000000331 0.000000352 41 1 -0.000000303 0.000001029 0.000000452 42 1 0.000000388 -0.000000127 0.000000773 43 1 0.000000209 -0.000000896 -0.000000523 44 1 0.000000272 0.000000457 0.000001116 45 1 0.000000147 -0.000000898 -0.000000666 46 1 -0.000000095 -0.000000003 -0.000000277 47 1 0.000000132 -0.000000886 -0.000000730 48 1 -0.000000142 0.000000008 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000022 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 44 DE= 3.46D-11 DEPred=-1.97D-12 R=-1.75D+01 Trust test=-1.75D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00166 0.00322 0.00365 0.00538 0.00564 Eigenvalues --- 0.00833 0.01001 0.01305 0.01402 0.01512 Eigenvalues --- 0.01815 0.01875 0.01888 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02175 Eigenvalues --- 0.02179 0.02196 0.02206 0.02210 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02418 Eigenvalues --- 0.02486 0.02496 0.02520 0.02797 0.03973 Eigenvalues --- 0.04237 0.04876 0.05089 0.05424 0.05622 Eigenvalues --- 0.05674 0.05708 0.05953 0.06421 0.06637 Eigenvalues --- 0.07342 0.07941 0.08297 0.09238 0.12517 Eigenvalues --- 0.14648 0.15334 0.15781 0.15918 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16081 0.16170 0.16777 0.17129 Eigenvalues --- 0.17346 0.19372 0.20381 0.22010 0.22242 Eigenvalues --- 0.22638 0.22769 0.23371 0.23877 0.24057 Eigenvalues --- 0.24528 0.24559 0.24806 0.24987 0.25053 Eigenvalues --- 0.25134 0.25311 0.25861 0.26267 0.27640 Eigenvalues --- 0.27729 0.28904 0.29660 0.30752 0.31723 Eigenvalues --- 0.32926 0.33102 0.34226 0.34448 0.34453 Eigenvalues --- 0.34550 0.34643 0.34751 0.34825 0.35340 Eigenvalues --- 0.35344 0.35353 0.35460 0.35471 0.35531 Eigenvalues --- 0.35667 0.35897 0.35946 0.36025 0.36206 Eigenvalues --- 0.37001 0.41196 0.41616 0.42427 0.42806 Eigenvalues --- 0.43361 0.44702 0.44779 0.45361 0.46063 Eigenvalues --- 0.46463 0.47001 0.47155 0.47442 0.47662 Eigenvalues --- 0.48163 0.49077 0.49606 0.51132 0.52316 Eigenvalues --- 0.53201 0.53710 0.54859 0.56263 0.60617 Eigenvalues --- 0.64804 0.66918 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.06115735D-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= 1.66218211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.311605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671831 2.621708 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963782 -0.889620 -1.441931 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101969 1.983030 0.745700 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372881 8 7 0 -3.686373 3.488527 0.624276 9 7 0 8.584636 0.992325 -1.721470 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290949 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906784 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934682 0.187754 20 6 0 -4.761709 -0.391411 -2.121648 21 6 0 -3.218927 2.462675 1.314809 22 6 0 2.395879 -1.261426 2.404872 23 6 0 -5.668769 -0.737683 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579434 -0.398385 26 6 0 5.127245 -0.656775 1.224530 27 6 0 3.959575 -0.086095 -0.813449 28 6 0 6.326041 -0.253778 0.657969 29 6 0 5.153743 0.318132 -1.390288 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579642 0.653815 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293427 1.048739 1.149657 34 1 0 -1.717345 0.385041 1.985321 35 1 0 -0.124129 -2.144602 -1.658513 36 1 0 -1.791735 -2.677203 -1.356489 37 1 0 -0.434534 -3.527913 -0.590879 38 1 0 -0.965737 1.199984 -1.302741 39 1 0 -2.690566 0.027772 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104448 -0.247468 -3.140511 42 1 0 -3.640794 2.041827 2.216522 43 1 0 3.077527 -1.238505 3.243619 44 1 0 -2.874536 4.321614 -1.181334 45 1 0 5.129667 -1.051982 2.235713 46 1 0 3.029794 -0.028344 -1.369646 47 1 0 7.251796 -0.321660 1.220378 48 1 0 5.173434 0.698133 -2.406809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594899 5.846263 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021852 5.085916 6.193114 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452151 7.710991 27 C 4.964232 7.993887 10.970888 4.760767 6.592005 28 C 6.083332 9.967772 13.469717 7.361044 8.720227 29 C 6.283834 9.351899 12.177675 5.927712 7.744656 30 C 6.763164 10.262517 13.379633 7.139474 8.738384 31 C 8.188650 11.647218 14.626434 8.360957 9.972914 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121836 37 H 3.893431 4.681417 7.093375 3.842264 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034582 5.746295 4.830502 2.129496 43 H 2.451893 6.798776 11.086207 6.084874 6.591287 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965189 7.982982 46 H 4.883530 7.354179 10.030882 3.813600 5.903839 47 H 6.790837 10.838771 14.473877 8.408009 9.645197 48 H 7.106842 9.817254 12.278598 6.077095 8.032481 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634645 12.740142 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269160 12.831146 2.571201 17 C 5.436372 3.613945 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720264 14.123172 3.861224 20 C 6.778789 4.599148 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504230 22 C 2.313607 6.414441 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754728 4.038000 26 C 3.732183 7.880325 9.758263 4.832391 6.767391 27 C 2.822392 6.432194 8.561863 4.835151 5.497379 28 C 4.866612 8.728558 10.688986 3.509380 7.856297 29 C 4.206439 7.441863 9.605078 3.512157 6.788263 30 C 5.059976 8.535943 10.622202 2.592457 7.869072 31 C 6.455178 9.663378 11.766429 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330946 2.162198 34 H 3.973513 3.297852 3.919329 10.965397 2.202718 35 H 2.756945 5.282491 7.045058 9.256721 2.813202 36 H 4.037639 5.454534 6.747541 11.012162 2.760225 37 H 3.260154 6.373504 7.828250 10.151661 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929021 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236978 14.979463 4.725561 41 H 7.516983 5.197803 5.490193 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886829 3.901784 43 H 3.356844 7.249096 8.657721 7.743188 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873143 45 H 4.091333 8.317815 10.046667 5.636958 7.075453 46 H 2.442585 5.653273 7.839070 5.658782 4.695868 47 H 5.834819 9.696391 11.598121 3.486759 8.845930 48 H 4.840886 7.556574 9.770873 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637905 8.276405 6.579983 4.721817 27 C 5.188904 5.691303 6.947879 5.362866 4.108237 28 C 7.339019 7.754988 9.366537 7.651546 5.968498 29 C 6.549918 6.958963 8.211048 6.628851 5.493889 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339367 6.839654 8.562709 6.878848 4.850320 46 H 4.528527 5.065613 6.081786 4.610938 3.695191 47 H 8.283085 8.673910 10.361684 8.623986 6.869059 48 H 7.013778 7.379111 8.447623 6.965350 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026733 7.446675 2.476205 9.327943 8.824137 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622169 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980421 5.938690 5.163159 45 H 9.233683 9.480852 2.741199 10.605517 10.828771 46 H 7.242447 6.469275 2.659850 8.498595 7.836125 47 H 11.216988 11.087235 4.657331 12.584799 12.469896 48 H 9.665542 8.670942 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962367 0.000000 26 C 8.910539 3.036308 11.050023 1.402751 9.138057 27 C 7.909273 3.766183 9.655548 1.402996 7.705290 28 C 9.945702 4.417375 12.136949 2.424393 9.959429 29 C 9.056392 4.950158 10.877013 2.424381 8.658282 30 C 10.014961 5.216377 12.062682 2.800118 9.744619 31 C 11.244029 6.622180 13.321775 4.229539 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568852 3.887184 34 H 2.649698 4.450336 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804169 4.341031 6.371066 6.410204 37 H 6.875438 4.703481 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189711 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779869 8.548412 1.081036 45 H 9.104939 2.747013 11.315089 2.163252 9.557808 46 H 7.242790 4.021110 8.730734 2.146168 6.928736 47 H 10.835012 5.085874 13.139144 3.409993 10.907955 48 H 9.348571 5.891261 11.011169 3.410030 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683139 4.819715 6.764294 6.054484 6.927087 34 H 6.965099 6.346850 8.177165 7.655787 8.485120 35 H 6.172722 4.650616 7.109572 5.830347 6.966610 36 H 7.656113 6.331374 8.708003 7.563917 8.671662 37 H 6.517095 5.586040 7.614786 6.830809 7.755655 38 H 6.852669 5.113912 7.689462 6.183313 7.402095 39 H 8.698085 6.868169 9.566560 7.931481 9.229651 40 H 11.132541 10.166392 12.354935 11.488467 12.522099 41 H 11.131427 9.359368 12.045106 10.421789 11.726096 42 H 9.227405 8.454251 10.345854 9.660439 10.545996 43 H 2.935383 4.308811 4.267098 5.311016 5.297212 44 H 9.726306 8.140535 10.438768 8.973561 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063130 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472627 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823681 4.719347 3.650929 2.549127 6.701418 43 H 6.632343 5.176370 4.580337 5.216322 5.924738 44 H 11.079102 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848543 5.916291 7.000665 6.630324 46 H 4.602419 5.546951 4.307064 5.827695 3.809098 47 H 2.670549 8.961734 7.668988 9.029400 8.124986 48 H 2.672845 8.031251 6.531305 8.177510 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198410 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965617 6.714178 7.399051 9.219555 11.192508 46 H 5.501251 4.985482 4.180614 5.836428 9.387936 47 H 9.694032 8.522932 8.729798 10.630685 13.272390 48 H 7.810866 7.253025 6.257814 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588276 9.300161 2.293893 10.228344 0.000000 46 H 8.327658 7.851303 4.769589 7.336124 4.296035 47 H 13.103420 11.190481 4.728491 11.396088 2.463271 48 H 10.347335 10.043471 6.330145 8.910737 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838136921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294527797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000113 -0.000000614 -0.000000336 2 9 0.000000089 -0.000000037 0.000000156 3 9 -0.000000212 0.000000872 0.000000503 4 8 -0.000000070 0.000000256 0.000000146 5 7 0.000000136 -0.000000016 0.000000721 6 7 -0.000000156 -0.000000195 -0.000000333 7 7 0.000000307 0.000000218 0.000000588 8 7 0.000000482 0.000000070 0.000001061 9 7 -0.000000163 -0.000000467 -0.000000563 10 6 -0.000000017 0.000000109 0.000000082 11 6 -0.000000146 0.000000065 -0.000000197 12 6 0.000000213 -0.000000125 0.000000278 13 6 -0.000000098 0.000000344 0.000000201 14 6 -0.000000281 0.000000213 -0.000000411 15 6 0.000000118 -0.000000193 -0.000000398 16 6 0.000000004 0.000000244 0.000000228 17 6 -0.000000172 0.000000622 0.000000321 18 6 -0.000000108 -0.000000483 -0.000000511 19 6 -0.000000029 0.000000412 0.000000362 20 6 -0.000000207 0.000000813 0.000000391 21 6 0.000000309 0.000000108 0.000000759 22 6 0.000000128 -0.000000682 -0.000000358 23 6 -0.000000174 0.000000695 0.000000390 24 6 0.000000063 -0.000000463 -0.000000385 25 6 0.000000147 0.000000408 0.000001000 26 6 0.000000184 -0.000000672 -0.000000593 27 6 -0.000000131 -0.000000192 -0.000000468 28 6 0.000000014 -0.000000680 -0.000000635 29 6 -0.000000008 -0.000000193 -0.000000437 30 6 -0.000000041 -0.000000470 -0.000000473 31 6 0.000000077 -0.000000399 -0.000000656 32 1 -0.000000061 -0.000000067 -0.000000225 33 1 0.000000237 -0.000000201 0.000000246 34 1 0.000000226 -0.000000243 0.000000242 35 1 -0.000000339 0.000000310 -0.000000374 36 1 -0.000000348 0.000000404 -0.000000322 37 1 -0.000000357 0.000000139 -0.000000612 38 1 -0.000000017 0.000000344 0.000000328 39 1 -0.000000222 0.000000706 0.000000274 40 1 -0.000000010 0.000000327 0.000000349 41 1 -0.000000315 0.000001032 0.000000443 42 1 0.000000430 -0.000000103 0.000000695 43 1 0.000000223 -0.000000897 -0.000000486 44 1 0.000000301 0.000000454 0.000001096 45 1 0.000000117 -0.000000860 -0.000000676 46 1 -0.000000152 -0.000000038 -0.000000292 47 1 0.000000076 -0.000000859 -0.000000751 48 1 -0.000000160 -0.000000017 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001096 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 45 DE= -3.73D-11 DEPred=-4.31D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00341 0.00372 0.00540 0.00575 Eigenvalues --- 0.00839 0.01001 0.01323 0.01403 0.01512 Eigenvalues --- 0.01816 0.01876 0.01887 0.02045 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02175 Eigenvalues --- 0.02179 0.02196 0.02206 0.02211 0.02223 Eigenvalues --- 0.02243 0.02251 0.02255 0.02265 0.02418 Eigenvalues --- 0.02487 0.02499 0.02521 0.02798 0.03973 Eigenvalues --- 0.04238 0.04877 0.05091 0.05425 0.05623 Eigenvalues --- 0.05674 0.05708 0.05957 0.06432 0.06653 Eigenvalues --- 0.07342 0.07949 0.08306 0.09240 0.12534 Eigenvalues --- 0.14655 0.15371 0.15795 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16026 0.16081 0.16169 0.16788 0.17129 Eigenvalues --- 0.17347 0.19370 0.20401 0.22021 0.22262 Eigenvalues --- 0.22669 0.22800 0.23380 0.23882 0.24074 Eigenvalues --- 0.24521 0.24566 0.24804 0.24992 0.25064 Eigenvalues --- 0.25135 0.25314 0.25863 0.26267 0.27643 Eigenvalues --- 0.27738 0.28918 0.29662 0.30764 0.31732 Eigenvalues --- 0.32926 0.33102 0.34229 0.34448 0.34454 Eigenvalues --- 0.34549 0.34646 0.34754 0.34826 0.35341 Eigenvalues --- 0.35344 0.35354 0.35460 0.35471 0.35532 Eigenvalues --- 0.35668 0.35897 0.35947 0.36028 0.36207 Eigenvalues --- 0.37008 0.41187 0.41612 0.42426 0.42813 Eigenvalues --- 0.43394 0.44727 0.44786 0.45365 0.46053 Eigenvalues --- 0.46463 0.47012 0.47150 0.47440 0.47665 Eigenvalues --- 0.48155 0.49088 0.49610 0.51192 0.52310 Eigenvalues --- 0.53209 0.53708 0.54863 0.56272 0.60634 Eigenvalues --- 0.64808 0.66942 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.90517216D-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= 1.30924636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 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2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.581249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671846 2.621699 2 9 0 -3.554166 -0.958783 1.771961 3 9 0 -6.963782 -0.889604 -1.441939 4 8 0 -0.771346 0.245923 -1.229448 5 7 0 -2.101969 1.983023 0.745717 6 7 0 1.547139 -1.082996 0.259971 7 7 0 -1.827009 2.687798 -0.372859 8 7 0 -3.686370 3.488525 0.624309 9 7 0 8.584637 0.992313 -1.721479 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600218 0.290939 12 6 0 -1.349061 0.787605 1.042887 13 6 0 -2.971508 -0.419819 -0.464536 14 6 0 -0.803571 -2.548619 -0.906800 15 6 0 0.480110 -1.430937 0.907692 16 6 0 -3.931950 -0.771253 0.483792 17 6 0 -3.423572 -0.236779 -1.772293 18 6 0 2.643291 -0.980272 1.083768 19 6 0 -5.275577 -0.934682 0.187746 20 6 0 -4.761709 -0.391390 -2.121651 21 6 0 -3.218925 2.462666 1.314832 22 6 0 2.395876 -1.261435 2.404868 23 6 0 -5.668769 -0.737671 -1.129742 24 6 0 3.928008 -0.574166 0.501535 25 6 0 -2.805268 3.579439 -0.398353 26 6 0 5.127233 -0.656696 1.224556 27 6 0 3.959586 -0.086172 -0.813479 28 6 0 6.326029 -0.253701 0.657993 29 6 0 5.153755 0.318050 -1.390321 30 6 0 6.345017 0.238209 -0.655524 31 6 0 7.579642 0.653807 -1.243934 32 1 0 -1.545338 -2.022947 1.050759 33 1 0 -0.293427 1.048729 1.149668 34 1 0 -1.717347 0.385023 1.985325 35 1 0 -0.124128 -2.144593 -1.658526 36 1 0 -1.791734 -2.677194 -1.356507 37 1 0 -0.434535 -3.527911 -0.590900 38 1 0 -0.965735 1.199993 -1.302731 39 1 0 -2.690565 0.027794 -2.526457 40 1 0 -5.988686 -1.203353 0.958376 41 1 0 -5.104447 -0.247437 -3.140513 42 1 0 -3.640790 2.041812 2.216542 43 1 0 3.077522 -1.238522 3.243617 44 1 0 -2.874535 4.321625 -1.181297 45 1 0 5.129647 -1.051834 2.235766 46 1 0 3.029815 -0.028480 -1.369697 47 1 0 7.251774 -0.321522 1.220426 48 1 0 5.173454 0.697989 -2.406865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998681 3.437481 6.055993 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059373 4.790867 7 N 5.881573 4.569560 6.350368 2.794803 1.350379 8 N 7.089610 4.594903 5.846266 4.737958 2.188973 9 N 9.349294 12.781293 15.664389 9.398596 11.012362 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813387 12 C 3.595793 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155612 6.402102 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235588 9.933946 4.302821 5.604721 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575352 21 C 5.875427 3.468093 5.732491 4.168688 1.342215 22 C 1.714180 5.991258 10.126174 5.050908 5.788774 23 C 7.489451 3.597265 1.340750 4.996214 4.862261 24 C 3.978297 7.599003 11.068319 5.074719 6.554347 25 C 7.021847 5.085918 6.193113 3.992478 2.086161 26 C 4.709569 8.703884 12.383743 6.452138 7.710951 27 C 4.964236 7.993899 10.970891 4.760781 6.592049 28 C 6.083333 9.967764 13.469713 7.361032 8.720194 29 C 6.283838 9.351910 12.177677 5.927723 7.744696 30 C 6.763167 10.262519 13.379632 7.139472 8.738388 31 C 8.188653 11.647221 14.626432 8.360955 9.972919 32 H 2.800027 2.384946 6.071042 3.308501 4.055945 33 H 3.263168 3.879403 7.413986 2.555992 2.075309 34 H 3.271463 2.285879 6.394990 3.353957 2.058681 35 H 4.393231 4.993951 6.957211 2.513477 5.170054 36 H 4.824479 3.980755 5.472921 3.098701 5.121837 37 H 3.893432 4.681413 7.093378 3.842266 5.910776 38 H 5.155361 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857005 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393756 42 H 5.761687 3.034589 5.746300 4.830505 2.129496 43 H 2.451892 6.798773 11.086207 6.084872 6.591281 44 H 7.968114 6.088213 6.629237 4.586618 3.127186 45 H 4.444326 8.696689 12.641316 6.965171 7.982912 46 H 4.883534 7.354202 10.030889 3.813632 5.903924 47 H 6.790837 10.838756 14.473871 8.407992 9.645143 48 H 7.106846 9.817273 12.278601 6.077115 8.032551 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634652 12.740149 0.000000 10 C 3.179292 2.946703 4.380061 10.275988 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556885 12 C 3.535544 2.417335 3.596275 10.313194 1.549554 13 C 4.624163 3.312939 4.119680 11.709761 1.531703 14 C 3.005868 5.362144 6.863085 10.066795 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269164 12.831147 2.571201 17 C 5.436373 3.613942 4.437415 12.071054 2.543256 18 C 1.375044 5.963228 7.761821 6.860036 4.371306 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599145 4.873437 13.423849 3.838359 21 C 6.033226 2.199186 1.322011 12.276205 3.504232 22 C 2.313607 6.414434 7.919989 7.772186 4.748262 23 C 7.356621 5.202483 4.986716 14.370197 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466034 25 C 6.412108 1.323882 1.352939 11.754735 4.038002 26 C 3.732188 7.880283 9.758214 4.832391 6.767379 27 C 2.822385 6.432242 8.561912 4.835151 5.497392 28 C 4.866615 8.728523 10.688944 3.509380 7.856287 29 C 4.206433 7.441908 9.605126 3.512157 6.788274 30 C 5.059975 8.535947 10.622205 2.592457 7.869072 31 C 6.455177 9.663383 11.766434 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926733 2.142093 33 H 2.953556 2.712289 4.211967 9.330954 2.162198 34 H 3.973511 3.297852 3.919329 10.965403 2.202718 35 H 2.756946 5.282495 7.045064 9.256712 2.813203 36 H 4.037640 5.454534 6.747545 11.012155 2.760224 37 H 3.260156 6.373505 7.828252 10.151655 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191934 3.529778 4.784936 11.344975 2.702396 40 H 7.569076 5.850880 5.236982 14.979463 4.725561 41 H 7.516984 5.197799 5.490195 13.818164 4.710258 42 H 6.364527 3.226779 2.151804 12.886836 3.901787 43 H 3.356844 7.249091 8.657712 7.743198 5.761914 44 H 7.130104 2.102444 2.147869 11.945238 4.873144 45 H 4.091345 8.317743 10.046582 5.636957 7.075435 46 H 2.442571 5.653369 7.839165 5.658782 4.695894 47 H 5.834825 9.696333 11.598052 3.486759 8.845915 48 H 4.840877 7.556653 9.770956 3.491783 7.107920 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548294 3.643926 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801093 2.439602 4.668656 6.142820 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480860 6.144152 4.781261 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514635 24 C 4.919870 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132154 26 C 6.151221 6.637875 8.276397 6.580007 4.721822 27 C 5.188897 5.691336 6.947888 5.362837 4.108232 28 C 7.339023 7.754964 9.366529 7.651564 5.968501 29 C 6.549912 6.958994 8.211055 6.628825 5.493885 30 C 7.514187 7.898434 9.341686 7.676709 6.294983 31 C 8.887420 9.217873 10.634232 8.980393 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772950 3.728032 39 H 3.724200 3.888080 2.128570 3.580774 4.896372 40 H 5.168285 5.049473 3.426655 5.672216 6.472997 41 H 5.608806 5.716212 3.426368 5.364928 6.998279 42 H 4.959782 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342568 7.142229 5.831398 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979217 45 H 6.339380 6.839602 8.562698 6.878893 4.850330 46 H 4.528514 5.065679 6.081804 4.610881 3.695183 47 H 8.283092 8.673871 10.361672 8.624015 6.869064 48 H 7.013767 7.379161 8.447636 6.965307 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.105999 6.802411 4.128210 4.726017 22 C 6.631153 7.236337 1.373161 7.992095 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078859 25 C 4.579968 4.102868 7.257716 5.179114 4.750252 26 C 9.090140 9.070485 2.508882 10.458044 10.443115 27 C 8.026742 7.446680 2.476206 9.327950 8.824141 28 C 10.272504 10.047950 3.777796 11.631084 11.431680 29 C 9.340712 8.603737 3.756220 10.622175 9.967676 30 C 10.389085 9.843684 4.267622 11.710037 11.220752 31 C 11.727428 11.051834 5.697014 13.031871 12.416592 32 H 2.753925 3.832464 4.316582 3.980426 4.803249 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173432 4.657468 4.199275 5.170900 35 H 4.579858 3.813009 4.066255 5.604465 4.979495 36 H 3.405853 2.965030 5.338907 4.190254 3.825062 37 H 4.581052 4.600172 4.332204 5.546784 5.559262 38 H 3.984458 2.885440 4.844998 5.035186 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598910 7.064408 3.955763 5.098711 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461506 4.629229 7.980416 5.938690 5.163158 45 H 9.233671 9.480845 2.741202 10.605508 10.828767 46 H 7.242465 6.469287 2.659850 8.498609 7.836133 47 H 11.216977 11.087225 4.657332 12.584789 12.469889 48 H 9.665555 8.670948 4.626317 10.889438 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807846 2.538197 9.735806 0.000000 25 C 2.086456 7.638324 5.231826 7.962363 0.000000 26 C 8.910495 3.036306 11.050019 1.402751 9.138010 27 C 7.909318 3.766190 9.655552 1.402996 7.705341 28 C 9.945664 4.417375 12.136944 2.424393 9.959388 29 C 9.056434 4.950165 10.877016 2.424381 8.658331 30 C 10.014964 5.216382 12.062681 2.800119 9.744622 31 C 11.244034 6.622185 13.321773 4.229540 10.822231 32 H 4.794930 4.236353 4.838305 5.688421 5.922337 33 H 3.253465 3.760949 6.105836 4.568849 3.887185 34 H 2.649698 4.450331 5.155368 5.915379 4.131559 35 H 6.296465 4.862258 5.744745 4.853031 6.445238 36 H 5.965827 5.804170 4.341034 6.371067 6.410207 37 H 6.875439 4.703485 5.955921 5.380502 7.494789 38 H 3.677342 5.577216 5.089498 5.509241 3.140628 39 H 4.578567 7.200831 3.377344 7.303192 4.142000 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382659 2.145224 9.744564 5.239336 42 H 1.080819 6.883912 4.799567 8.189707 3.146438 43 H 7.554089 1.081048 9.791564 2.946813 8.431127 44 H 3.131292 8.473981 5.779868 8.548408 1.081036 45 H 9.104861 2.747005 11.315085 2.163252 9.557727 46 H 7.242876 4.021119 8.730744 2.146168 6.928836 47 H 10.834951 5.085871 13.139136 3.409993 10.907888 48 H 9.348644 5.891270 11.011175 3.410030 8.717619 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504465 8.383432 33 H 5.683101 4.819758 6.764264 6.054521 6.927092 34 H 6.965071 6.346881 8.177144 7.655816 8.485125 35 H 6.172745 4.650583 7.109589 5.830317 6.966605 36 H 7.656134 6.331347 8.708019 7.563891 8.671658 37 H 6.517133 5.586001 7.614815 6.830774 7.755653 38 H 6.852644 5.113939 7.689440 6.183337 7.402094 39 H 8.698080 6.868173 9.566553 7.931482 9.229648 40 H 11.132535 10.166400 12.354929 11.488474 12.522100 41 H 11.131424 9.359370 12.045102 10.421788 11.726093 42 H 9.227362 8.454293 10.345818 9.660478 10.545999 43 H 2.935377 4.308825 4.267097 5.311030 5.297221 44 H 9.726257 8.140588 10.438724 8.973613 10.097071 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152123 3.401725 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318472 0.000000 34 H 9.845525 2.588691 1.779431 0.000000 35 H 8.206765 3.061839 4.255810 4.713274 0.000000 36 H 9.946402 2.506726 4.733744 4.533271 1.776454 37 H 9.063126 2.488743 4.898481 4.857324 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467153 39 H 10.368892 4.279435 4.505827 4.629357 3.472632 40 H 13.870787 4.519249 6.127351 4.671392 6.490543 41 H 12.856725 5.778101 6.575075 6.176299 5.531643 42 H 11.823686 4.719348 3.650928 2.549126 6.701422 43 H 6.632353 5.176368 4.580332 5.216318 5.924738 44 H 11.079107 6.855832 4.775705 5.182992 7.043044 45 H 4.584757 6.848557 5.916225 7.000615 6.630368 46 H 4.602419 5.546939 4.307147 5.827752 3.809030 47 H 2.670549 8.961742 7.668941 9.029364 8.125015 48 H 2.672845 8.031241 6.531366 8.177556 6.058437 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081176 4.634554 2.417973 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478892 6.250609 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499985 5.239775 4.198416 43 H 6.851318 5.681493 6.554659 8.256400 9.349850 44 H 7.084251 8.241200 3.660990 4.503363 6.693394 45 H 7.965660 6.714248 7.399012 9.219550 11.192498 46 H 5.501199 4.985405 4.180675 5.836438 9.387950 47 H 9.694060 8.522979 8.729764 10.630676 13.272380 48 H 7.810823 7.252965 6.257856 7.893432 11.812422 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425161 7.546602 0.000000 44 H 5.448611 4.162932 9.269416 0.000000 45 H 11.588276 9.300086 2.293869 10.228260 0.000000 46 H 8.327662 7.851381 4.769606 7.336228 4.296035 47 H 13.103415 11.190422 4.728485 11.396017 2.463269 48 H 10.347335 10.043538 6.330162 8.910829 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836707664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293098949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2820 2625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000111 -0.000000466 -0.000000374 2 9 0.000000112 -0.000000044 0.000000199 3 9 -0.000000171 0.000000867 0.000000498 4 8 -0.000000107 0.000000303 0.000000118 5 7 0.000000425 0.000000013 0.000000461 6 7 0.000000078 -0.000000245 -0.000000322 7 7 0.000000107 0.000000226 0.000000785 8 7 0.000000283 0.000000323 0.000000939 9 7 0.000000054 -0.000000397 -0.000000678 10 6 -0.000000016 0.000000244 0.000000117 11 6 0.000000004 -0.000000198 -0.000000193 12 6 0.000000153 -0.000000071 0.000000287 13 6 -0.000000004 0.000000312 0.000000329 14 6 -0.000000350 0.000000310 -0.000000347 15 6 -0.000000265 -0.000000237 -0.000000262 16 6 -0.000000022 0.000000243 0.000000216 17 6 -0.000000208 0.000000620 0.000000201 18 6 0.000000268 -0.000000339 -0.000000278 19 6 -0.000000106 0.000000416 0.000000263 20 6 -0.000000225 0.000000805 0.000000367 21 6 0.000000342 0.000000043 0.000000771 22 6 0.000000130 -0.000000706 -0.000000658 23 6 -0.000000169 0.000000695 0.000000496 24 6 -0.000000093 -0.000000446 -0.000000587 25 6 0.000000403 0.000000198 0.000000978 26 6 -0.000000146 -0.000000727 -0.000000632 27 6 0.000000032 -0.000000231 -0.000000195 28 6 0.000000127 -0.000000736 -0.000000590 29 6 -0.000000322 -0.000000188 -0.000000453 30 6 -0.000000132 -0.000000450 -0.000000569 31 6 -0.000000041 -0.000000429 -0.000000567 32 1 -0.000000084 -0.000000100 -0.000000235 33 1 0.000000177 -0.000000194 0.000000235 34 1 0.000000244 -0.000000220 0.000000266 35 1 -0.000000319 0.000000319 -0.000000415 36 1 -0.000000361 0.000000392 -0.000000345 37 1 -0.000000340 0.000000132 -0.000000632 38 1 -0.000000003 0.000000302 0.000000335 39 1 -0.000000232 0.000000705 0.000000254 40 1 0.000000014 0.000000336 0.000000352 41 1 -0.000000294 0.000001028 0.000000457 42 1 0.000000373 -0.000000168 0.000000819 43 1 0.000000201 -0.000000908 -0.000000558 44 1 0.000000255 0.000000456 0.000001124 45 1 0.000000160 -0.000000932 -0.000000663 46 1 -0.000000069 0.000000027 -0.000000273 47 1 0.000000153 -0.000000903 -0.000000718 48 1 -0.000000129 0.000000018 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001124 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000059 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 46 DE= 9.55D-12 DEPred=-1.58D-11 R=-6.04D-01 Trust test=-6.04D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00314 0.00364 0.00537 0.00560 Eigenvalues --- 0.00832 0.01000 0.01295 0.01407 0.01512 Eigenvalues --- 0.01815 0.01874 0.01890 0.02044 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02420 Eigenvalues --- 0.02486 0.02501 0.02525 0.02797 0.03973 Eigenvalues --- 0.04237 0.04875 0.05086 0.05427 0.05621 Eigenvalues --- 0.05674 0.05708 0.05954 0.06421 0.06630 Eigenvalues --- 0.07344 0.07943 0.08295 0.09239 0.12514 Eigenvalues --- 0.14648 0.15328 0.15775 0.15919 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16080 0.16170 0.16770 0.17130 Eigenvalues --- 0.17355 0.19391 0.20382 0.22000 0.22230 Eigenvalues --- 0.22632 0.22757 0.23369 0.23877 0.24056 Eigenvalues --- 0.24539 0.24552 0.24807 0.24989 0.25057 Eigenvalues --- 0.25133 0.25312 0.25861 0.26267 0.27638 Eigenvalues --- 0.27714 0.28901 0.29661 0.30749 0.31722 Eigenvalues --- 0.32912 0.33101 0.34226 0.34448 0.34454 Eigenvalues --- 0.34550 0.34642 0.34753 0.34825 0.35340 Eigenvalues --- 0.35342 0.35352 0.35460 0.35471 0.35532 Eigenvalues --- 0.35672 0.35897 0.35945 0.36028 0.36203 Eigenvalues --- 0.36999 0.41192 0.41623 0.42437 0.42807 Eigenvalues --- 0.43376 0.44669 0.44780 0.45358 0.46050 Eigenvalues --- 0.46464 0.47001 0.47136 0.47439 0.47662 Eigenvalues --- 0.48147 0.49077 0.49607 0.51166 0.52303 Eigenvalues --- 0.53182 0.53701 0.54852 0.56262 0.60614 Eigenvalues --- 0.64811 0.66958 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.34518230D-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= 1.79465711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13278 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.718793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671826 2.621711 2 9 0 -3.554165 -0.958761 1.771971 3 9 0 -6.963782 -0.889623 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101969 1.983032 0.745696 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827008 2.687796 -0.372886 8 7 0 -3.686377 3.488525 0.624266 9 7 0 8.584637 0.992327 -1.721468 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600214 0.290952 12 6 0 -1.349060 0.787617 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906780 15 6 0 0.480110 -1.430928 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236799 -1.772291 18 6 0 2.643293 -0.980270 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761709 -0.391416 -2.121647 21 6 0 -3.218930 2.462675 1.314802 22 6 0 2.395881 -1.261423 2.404874 23 6 0 -5.668769 -0.737686 -1.129734 24 6 0 3.928010 -0.574167 0.501537 25 6 0 -2.805271 3.579432 -0.398393 26 6 0 5.127248 -0.656797 1.224522 27 6 0 3.959572 -0.086074 -0.813441 28 6 0 6.326045 -0.253799 0.657962 29 6 0 5.153740 0.318154 -1.390280 30 6 0 6.345017 0.238215 -0.655517 31 6 0 7.579642 0.653817 -1.243924 32 1 0 -1.545338 -2.022938 1.050775 33 1 0 -0.293427 1.048742 1.149655 34 1 0 -1.717345 0.385046 1.985321 35 1 0 -0.124130 -2.144604 -1.658509 36 1 0 -1.791735 -2.677205 -1.356484 37 1 0 -0.434533 -3.527914 -0.590873 38 1 0 -0.965737 1.199982 -1.302743 39 1 0 -2.690566 0.027766 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104448 -0.247475 -3.140511 42 1 0 -3.640797 2.041828 2.216514 43 1 0 3.077529 -1.238500 3.243620 44 1 0 -2.874538 4.321610 -1.181344 45 1 0 5.129673 -1.052023 2.235698 46 1 0 3.029789 -0.028308 -1.369632 47 1 0 7.251802 -0.321698 1.220365 48 1 0 5.173428 0.698172 -2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881577 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594895 5.846258 4.737953 2.188973 9 N 9.349290 12.781290 15.664393 9.398598 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575355 21 C 5.875434 3.468085 5.732485 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599004 11.068319 5.074722 6.554351 25 C 7.021853 5.085914 6.193112 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452154 7.711002 27 C 4.964231 7.993884 10.970886 4.760764 6.591994 28 C 6.083331 9.967775 13.469718 7.361047 8.720237 29 C 6.283833 9.351896 12.177674 5.927709 7.744645 30 C 6.763163 10.262517 13.379633 7.139474 8.738384 31 C 8.188649 11.647219 14.626435 8.360957 9.972913 32 H 2.800028 2.384949 6.071039 3.308501 4.055947 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513474 5.170051 36 H 4.824479 3.980759 5.472917 3.098701 5.121836 37 H 3.893431 4.681419 7.093374 3.842264 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034577 5.746290 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084874 6.591289 44 H 7.968119 6.088209 6.629236 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965194 7.983001 46 H 4.883529 7.354174 10.030880 3.813592 5.903816 47 H 6.790837 10.838775 14.473879 8.408014 9.645213 48 H 7.106840 9.817250 12.278597 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599965 10.634643 12.740143 0.000000 10 C 3.179293 2.946704 4.380056 10.275988 0.000000 11 C 2.480918 4.441431 5.821284 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312941 4.119673 11.709762 1.531702 14 C 3.005867 5.362142 6.863078 10.066803 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269156 12.831146 2.571201 17 C 5.436372 3.613946 4.437408 12.071057 2.543256 18 C 1.375043 5.963234 7.761829 6.860034 4.371308 19 C 6.824709 5.032820 4.720259 14.123172 3.861224 20 C 6.778789 4.599149 4.873429 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276198 3.504228 22 C 2.313608 6.414443 7.920001 7.772180 4.748265 23 C 7.356620 5.202486 4.986707 14.370200 4.327774 24 C 2.446590 6.672724 8.631304 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754728 4.037999 26 C 3.732181 7.880337 9.758278 4.832391 6.767394 27 C 2.822394 6.432181 8.561851 4.835151 5.497376 28 C 4.866611 8.728569 10.689000 3.509380 7.856300 29 C 4.206440 7.441851 9.605067 3.512157 6.788260 30 C 5.059976 8.535943 10.622204 2.592457 7.869072 31 C 6.455179 9.663377 11.766430 1.163035 9.183523 32 H 3.327502 4.929216 5.928084 10.926735 2.142094 33 H 2.953559 2.712287 4.211969 9.330945 2.162197 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045055 9.256722 2.813202 36 H 4.037639 5.454534 6.747537 11.012164 2.760225 37 H 3.260153 6.373504 7.828247 10.151663 3.496611 38 H 3.737462 1.954486 4.043844 9.561803 1.929021 39 H 5.191932 3.529783 4.784930 11.344981 2.702396 40 H 7.569075 5.850881 5.236973 14.979463 4.725561 41 H 7.516982 5.197804 5.490188 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886830 3.901782 43 H 3.356844 7.249097 8.657725 7.743185 5.761917 44 H 7.130104 2.102444 2.147869 11.945231 4.873142 45 H 4.091330 8.317835 10.046692 5.636959 7.075458 46 H 2.442590 5.653247 7.839045 5.658782 4.695860 47 H 5.834818 9.696407 11.598142 3.486759 8.845935 48 H 4.840888 7.556554 9.770852 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278190 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396475 5.990201 5.385980 22 C 3.912638 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569038 3.462953 4.003255 6.466710 6.132155 26 C 6.151213 6.637913 8.276407 6.579976 4.721816 27 C 5.188906 5.691294 6.947877 5.362873 4.108238 28 C 7.339018 7.754995 9.366539 7.651541 5.968497 29 C 6.549920 6.958955 8.211046 6.628858 5.493890 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887423 9.217868 10.634234 8.980400 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959779 2.864006 3.700768 6.235148 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420090 4.445600 4.796292 7.180837 6.979217 45 H 6.339363 6.839669 8.562713 6.878836 4.850317 46 H 4.528531 5.065595 6.081781 4.610953 3.695194 47 H 8.283083 8.673921 10.361688 8.623978 6.869058 48 H 7.013781 7.379098 8.447620 6.965362 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414266 4.105993 6.802420 4.128202 4.726011 22 C 6.631156 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579964 4.102866 7.257723 5.179111 4.750251 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570092 5.448030 5.721976 34 H 2.914798 4.173434 4.657472 4.199277 5.170902 35 H 4.579857 3.813003 4.066252 5.604464 4.979489 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581054 4.600167 4.332198 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316694 4.598902 7.064416 3.955751 5.098702 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461503 4.629228 7.980423 5.938688 5.163157 45 H 9.233687 9.480853 2.741198 10.605519 10.828771 46 H 7.242442 6.469272 2.659850 8.498592 7.836122 47 H 11.216992 11.087237 4.657331 12.584802 12.469898 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713785 8.820789 0.000000 24 C 7.807852 2.538195 9.735807 0.000000 25 C 2.086456 7.638335 5.231824 7.962369 0.000000 26 C 8.910553 3.036309 11.050025 1.402751 9.138072 27 C 7.909262 3.766182 9.655546 1.402996 7.705277 28 C 9.945714 4.417375 12.136950 2.424392 9.959441 29 C 9.056382 4.950156 10.877011 2.424381 8.658270 30 C 10.014962 5.216376 12.062682 2.800118 9.744619 31 C 11.244030 6.622179 13.321775 4.229539 10.822225 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253467 3.760959 6.105836 4.568853 3.887184 34 H 2.649698 4.450338 5.155370 5.915381 4.131559 35 H 6.296458 4.862257 5.744741 4.853030 6.445231 36 H 5.965821 5.804168 4.341030 6.371066 6.410202 37 H 6.875436 4.703480 5.955918 5.380498 7.494785 38 H 3.677338 5.577222 5.089499 5.509245 3.140624 39 H 4.578562 7.200833 3.377344 7.303193 4.141998 40 H 4.608499 8.508621 2.163202 9.947130 5.903383 41 H 5.545259 9.382660 2.145225 9.744564 5.239336 42 H 1.080819 6.883925 4.799556 8.189714 3.146438 43 H 7.554100 1.081048 9.791566 2.946808 8.431136 44 H 3.131292 8.473992 5.779867 8.548413 1.081036 45 H 9.104962 2.747015 11.315091 2.163251 9.557831 46 H 7.242767 4.021108 8.730731 2.146168 6.928709 47 H 10.835031 5.085874 13.139146 3.409993 10.907975 48 H 9.348552 5.891259 11.011167 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126237 8.077303 7.504472 8.383432 33 H 5.683150 4.819704 6.764302 6.054474 6.927087 34 H 6.965106 6.346842 8.177171 7.655780 8.485120 35 H 6.172715 4.650624 7.109566 5.830354 6.966611 36 H 7.656106 6.331381 8.707998 7.563923 8.671663 37 H 6.517084 5.586050 7.614778 6.830819 7.755656 38 H 6.852676 5.113905 7.689468 6.183307 7.402095 39 H 8.698086 6.868167 9.566561 7.931480 9.229651 40 H 11.132543 10.166390 12.354937 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227418 8.454242 10.345865 9.660430 10.545997 43 H 2.935385 4.308808 4.267097 5.311012 5.297209 44 H 9.726321 8.140521 10.438781 8.973548 10.097069 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533274 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563017 4.032642 2.547377 3.469928 3.467150 39 H 10.368896 4.279432 4.505828 4.629359 3.472625 40 H 13.870787 4.519248 6.127351 4.671393 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823682 4.719345 3.650931 2.549127 6.701416 43 H 6.632340 5.176370 4.580339 5.216323 5.924738 44 H 11.079102 6.855831 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000679 6.630311 46 H 4.602419 5.546955 4.307042 5.827680 3.809116 47 H 2.670549 8.961732 7.669002 9.029410 8.124978 48 H 2.672845 8.031254 6.531289 8.177498 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417976 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201179 7.013100 4.499981 5.239769 4.198403 43 H 6.851318 5.681491 6.554663 8.256401 9.349853 44 H 7.084246 8.241195 3.660986 4.503362 6.693391 45 H 7.965605 6.714159 7.399062 9.219556 11.192511 46 H 5.501265 4.985503 4.180597 5.836425 9.387932 47 H 9.694025 8.522919 8.729807 10.630687 13.272393 48 H 7.810878 7.253041 6.257802 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006738 0.000000 43 H 10.425162 7.546615 0.000000 44 H 5.448611 4.162932 9.269425 0.000000 45 H 11.588276 9.300184 2.293899 10.228367 0.000000 46 H 8.327656 7.851282 4.769585 7.336097 4.296034 47 H 13.103422 11.190500 4.728493 11.396108 2.463272 48 H 10.347334 10.043454 6.330140 8.910713 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839269565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295660203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2255 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 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 0.000000168 -0.000000680 -0.000000322 2 9 0.000000099 -0.000000039 0.000000168 3 9 -0.000000202 0.000000878 0.000000506 4 8 -0.000000083 0.000000290 0.000000174 5 7 0.000000050 0.000000055 0.000000528 6 7 -0.000000200 -0.000000165 -0.000000370 7 7 0.000000258 0.000000223 0.000000712 8 7 0.000000379 0.000000159 0.000001162 9 7 -0.000000128 -0.000000452 -0.000000583 10 6 -0.000000017 0.000000145 0.000000047 11 6 -0.000000180 0.000000117 -0.000000182 12 6 0.000000205 -0.000000100 0.000000305 13 6 -0.000000120 0.000000335 0.000000211 14 6 -0.000000248 0.000000196 -0.000000431 15 6 0.000000146 -0.000000192 -0.000000431 16 6 0.000000034 0.000000259 0.000000184 17 6 -0.000000182 0.000000624 0.000000333 18 6 -0.000000061 -0.000000545 -0.000000489 19 6 -0.000000042 0.000000409 0.000000364 20 6 -0.000000171 0.000000817 0.000000398 21 6 0.000000407 -0.000000014 0.000000865 22 6 0.000000094 -0.000000636 -0.000000323 23 6 -0.000000205 0.000000683 0.000000377 24 6 0.000000095 -0.000000454 -0.000000382 25 6 0.000000323 0.000000284 0.000000853 26 6 0.000000113 -0.000000681 -0.000000573 27 6 -0.000000150 -0.000000226 -0.000000443 28 6 0.000000019 -0.000000673 -0.000000593 29 6 -0.000000004 -0.000000201 -0.000000462 30 6 0.000000026 -0.000000430 -0.000000533 31 6 -0.000000001 -0.000000440 -0.000000611 32 1 -0.000000056 -0.000000054 -0.000000222 33 1 0.000000242 -0.000000216 0.000000259 34 1 0.000000230 -0.000000256 0.000000232 35 1 -0.000000353 0.000000300 -0.000000358 36 1 -0.000000343 0.000000407 -0.000000314 37 1 -0.000000359 0.000000141 -0.000000608 38 1 -0.000000000 0.000000325 0.000000318 39 1 -0.000000234 0.000000702 0.000000286 40 1 -0.000000015 0.000000326 0.000000353 41 1 -0.000000320 0.000001031 0.000000444 42 1 0.000000412 -0.000000100 0.000000685 43 1 0.000000190 -0.000000890 -0.000000501 44 1 0.000000282 0.000000488 0.000001081 45 1 0.000000129 -0.000000831 -0.000000706 46 1 -0.000000149 -0.000000042 -0.000000292 47 1 0.000000083 -0.000000858 -0.000000750 48 1 -0.000000159 -0.000000019 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000416 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 0.000000045 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 47 DE= 6.37D-11 DEPred=-3.72D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00347 0.00376 0.00541 0.00577 Eigenvalues --- 0.00840 0.01002 0.01331 0.01410 0.01512 Eigenvalues --- 0.01815 0.01877 0.01889 0.02045 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02212 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02421 Eigenvalues --- 0.02491 0.02503 0.02537 0.02798 0.03973 Eigenvalues --- 0.04238 0.04876 0.05094 0.05426 0.05624 Eigenvalues --- 0.05674 0.05708 0.05961 0.06436 0.06657 Eigenvalues --- 0.07348 0.07953 0.08306 0.09242 0.12540 Eigenvalues --- 0.14658 0.15368 0.15802 0.15927 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16083 0.16169 0.16790 0.17127 Eigenvalues --- 0.17358 0.19386 0.20429 0.22026 0.22268 Eigenvalues --- 0.22677 0.22812 0.23384 0.23878 0.24087 Eigenvalues --- 0.24530 0.24579 0.24799 0.24993 0.25072 Eigenvalues --- 0.25139 0.25314 0.25864 0.26265 0.27645 Eigenvalues --- 0.27737 0.28924 0.29664 0.30754 0.31729 Eigenvalues --- 0.32936 0.33103 0.34229 0.34448 0.34455 Eigenvalues --- 0.34550 0.34648 0.34755 0.34827 0.35341 Eigenvalues --- 0.35343 0.35356 0.35460 0.35470 0.35532 Eigenvalues --- 0.35672 0.35897 0.35949 0.36035 0.36201 Eigenvalues --- 0.37008 0.41210 0.41620 0.42437 0.42816 Eigenvalues --- 0.43403 0.44745 0.44799 0.45360 0.46046 Eigenvalues --- 0.46465 0.47010 0.47160 0.47446 0.47666 Eigenvalues --- 0.48178 0.49094 0.49610 0.51228 0.52331 Eigenvalues --- 0.53221 0.53716 0.54894 0.56270 0.60611 Eigenvalues --- 0.64816 0.67016 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.52449508D-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: 0.54190 0.45810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 -0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A45 2.00145 0.00000 -0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A51 2.06770 0.00000 -0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 -0.00000 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0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.432847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671834 2.621705 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963782 -0.889617 -1.441934 4 8 0 -0.771347 0.245919 -1.229450 5 7 0 -2.101970 1.983028 0.745706 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372874 8 7 0 -3.686373 3.488527 0.624288 9 7 0 8.584638 0.992318 -1.721473 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290946 12 6 0 -1.349061 0.787611 1.042882 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803571 -2.548622 -0.906790 15 6 0 0.480110 -1.430931 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236790 -1.772292 18 6 0 2.643293 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187751 20 6 0 -4.761709 -0.391405 -2.121649 21 6 0 -3.218928 2.462672 1.314817 22 6 0 2.395878 -1.261427 2.404871 23 6 0 -5.668769 -0.737680 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579436 -0.398374 26 6 0 5.127241 -0.656751 1.224538 27 6 0 3.959579 -0.086119 -0.813458 28 6 0 6.326038 -0.253755 0.657976 29 6 0 5.153748 0.318105 -1.390299 30 6 0 6.345017 0.238211 -0.655520 31 6 0 7.579643 0.653810 -1.243929 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293428 1.048737 1.149661 34 1 0 -1.717347 0.385035 1.985323 35 1 0 -0.124129 -2.144598 -1.658517 36 1 0 -1.791734 -2.677199 -1.356495 37 1 0 -0.434533 -3.527911 -0.590886 38 1 0 -0.965737 1.199988 -1.302738 39 1 0 -2.690566 0.027779 -2.526459 40 1 0 -5.988685 -1.203350 0.958383 41 1 0 -5.104448 -0.247458 -3.140512 42 1 0 -3.640793 2.041822 2.216529 43 1 0 3.077525 -1.238508 3.243619 44 1 0 -2.874538 4.321618 -1.181321 45 1 0 5.129661 -1.051935 2.235730 46 1 0 3.029801 -0.028387 -1.369662 47 1 0 7.251790 -0.321618 1.220393 48 1 0 5.173441 0.698086 -2.406827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594900 5.846265 4.737956 2.188973 9 N 9.349292 12.781292 15.664392 9.398598 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990880 4.283515 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554351 25 C 7.021850 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710980 27 C 4.964233 7.993892 10.970889 4.760773 6.592021 28 C 6.083332 9.967771 13.469717 7.361041 8.720219 29 C 6.283835 9.351903 12.177676 5.927717 7.744671 30 C 6.763165 10.262518 13.379633 7.139474 8.738388 31 C 8.188651 11.647220 14.626434 8.360958 9.972918 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472918 3.098701 5.121837 37 H 3.893432 4.681416 7.093375 3.842265 5.910776 38 H 5.155362 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034585 5.746298 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088211 6.629238 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965184 7.982961 46 H 4.883531 7.354187 10.030885 3.813611 5.903868 47 H 6.790837 10.838767 14.473876 8.408005 9.645182 48 H 7.106843 9.817261 12.278600 6.077103 8.032506 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634650 12.740148 0.000000 10 C 3.179293 2.946703 4.380059 10.275989 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119678 11.709763 1.531703 14 C 3.005867 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269162 12.831147 2.571201 17 C 5.436372 3.613944 4.437414 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123173 3.861225 20 C 6.778790 4.599147 4.873437 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986715 14.370200 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754734 4.038001 26 C 3.732184 7.880313 9.758249 4.832391 6.767388 27 C 2.822390 6.432211 8.561880 4.835151 5.497384 28 C 4.866613 8.728550 10.688975 3.509380 7.856295 29 C 4.206437 7.441880 9.605096 3.512157 6.788267 30 C 5.059975 8.535947 10.622206 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953559 2.712288 4.211967 9.330951 2.162198 34 H 3.973513 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282492 7.045060 9.256717 2.813202 36 H 4.037639 5.454534 6.747543 11.012159 2.760225 37 H 3.260154 6.373504 7.828251 10.151657 3.496611 38 H 3.737462 1.954486 4.043847 9.561805 1.929021 39 H 5.191933 3.529780 4.784935 11.344979 2.702396 40 H 7.569076 5.850881 5.236981 14.979464 4.725561 41 H 7.516983 5.197802 5.490195 13.818169 4.710258 42 H 6.364529 3.226779 2.151805 12.886834 3.901785 43 H 3.356844 7.249094 8.657718 7.743191 5.761915 44 H 7.130105 2.102444 2.147869 11.945238 4.873143 45 H 4.091337 8.317794 10.046641 5.636958 7.075448 46 H 2.442581 5.653306 7.839102 5.658782 4.695877 47 H 5.834821 9.696375 11.598101 3.486759 8.845926 48 H 4.840883 7.556602 9.770902 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579990 4.721818 27 C 5.188902 5.691315 6.947883 5.362856 4.108235 28 C 7.339020 7.754982 9.366535 7.651551 5.968499 29 C 6.549916 6.958975 8.211051 6.628842 5.493888 30 C 7.514188 7.898434 9.341688 7.676711 6.294983 31 C 8.887422 9.217872 10.634234 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342571 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339371 6.839639 8.562706 6.878862 4.850323 46 H 4.528523 5.065635 6.081792 4.610919 3.695189 47 H 8.283087 8.673899 10.361681 8.623995 6.869061 48 H 7.013775 7.379129 8.447628 6.965336 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750253 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710038 11.220754 31 C 11.727429 11.051837 5.697013 13.031872 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064413 3.955760 5.098709 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461505 4.629230 7.980420 5.938690 5.163159 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242453 6.469280 2.659850 8.498600 7.836128 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665547 8.670944 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962368 0.000000 26 C 8.910527 3.036308 11.050022 1.402751 9.138044 27 C 7.909289 3.766186 9.655550 1.402996 7.705308 28 C 9.945692 4.417375 12.136947 2.424393 9.959418 29 C 9.056408 4.950160 10.877014 2.424381 8.658300 30 C 10.014964 5.216379 12.062682 2.800119 9.744623 31 C 11.244034 6.622182 13.321775 4.229540 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568852 3.887184 34 H 2.649698 4.450335 5.155369 5.915381 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371066 6.410205 37 H 6.875438 4.703482 5.955919 5.380499 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947131 5.903385 41 H 5.545264 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799565 8.189711 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779869 8.548412 1.081036 45 H 9.104915 2.747010 11.315088 2.163252 9.557784 46 H 7.242819 4.021113 8.730738 2.146168 6.928770 47 H 10.834995 5.085873 13.139142 3.409993 10.907936 48 H 9.348597 5.891264 11.011172 3.410030 8.717563 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683128 4.819731 6.764286 6.054498 6.927091 34 H 6.965091 6.346861 8.177160 7.655798 8.485124 35 H 6.172729 4.650605 7.109577 5.830337 6.966608 36 H 7.656119 6.331365 8.708008 7.563908 8.671661 37 H 6.517105 5.586026 7.614794 6.830797 7.755653 38 H 6.852662 5.113922 7.689457 6.183322 7.402096 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132539 10.166395 12.354934 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227393 8.454266 10.345844 9.660454 10.545999 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726293 8.140554 10.438757 8.973581 10.097072 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238355 3.318474 0.000000 34 H 9.845523 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505827 4.629358 3.472628 40 H 13.870788 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778099 6.575076 6.176300 5.531638 42 H 11.823686 4.719348 3.650929 2.549126 6.701420 43 H 6.632346 5.176369 4.580335 5.216321 5.924738 44 H 11.079107 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916271 7.000650 6.630338 46 H 4.602419 5.546948 4.307092 5.827715 3.809076 47 H 2.670549 8.961737 7.668975 9.029390 8.124995 48 H 2.672845 8.031248 6.531327 8.177527 6.058471 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081173 4.634551 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198413 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965630 6.714199 7.399039 9.219554 11.192505 46 H 5.501234 4.985456 4.180635 5.836432 9.387941 47 H 9.694041 8.522946 8.729789 10.630682 13.272388 48 H 7.810852 7.253004 6.257829 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425161 7.546608 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300139 2.293885 10.228319 0.000000 46 H 8.327659 7.851329 4.769594 7.336159 4.296035 47 H 13.103419 11.190465 4.728489 11.396068 2.463270 48 H 10.347335 10.043495 6.330150 8.910769 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836880072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293271104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000000553 -0.000000409 2 9 0.000000093 -0.000000037 0.000000152 3 9 -0.000000197 0.000000871 0.000000503 4 8 -0.000000094 0.000000301 0.000000122 5 7 0.000000367 0.000000017 0.000000483 6 7 0.000000037 -0.000000174 -0.000000326 7 7 0.000000127 0.000000210 0.000000771 8 7 0.000000331 0.000000280 0.000000936 9 7 0.000000015 -0.000000405 -0.000000653 10 6 -0.000000001 0.000000155 0.000000128 11 6 -0.000000078 0.000000013 -0.000000194 12 6 0.000000177 -0.000000061 0.000000305 13 6 -0.000000063 0.000000329 0.000000226 14 6 -0.000000303 0.000000223 -0.000000393 15 6 -0.000000153 -0.000000280 -0.000000243 16 6 -0.000000029 0.000000233 0.000000265 17 6 -0.000000188 0.000000627 0.000000267 18 6 0.000000138 -0.000000428 -0.000000364 19 6 -0.000000042 0.000000417 0.000000329 20 6 -0.000000232 0.000000805 0.000000388 21 6 0.000000377 -0.000000019 0.000000809 22 6 0.000000136 -0.000000671 -0.000000569 23 6 -0.000000162 0.000000697 0.000000414 24 6 -0.000000095 -0.000000441 -0.000000551 25 6 0.000000331 0.000000283 0.000000975 26 6 0.000000005 -0.000000709 -0.000000620 27 6 -0.000000004 -0.000000202 -0.000000320 28 6 0.000000105 -0.000000692 -0.000000641 29 6 -0.000000167 -0.000000207 -0.000000388 30 6 -0.000000046 -0.000000429 -0.000000585 31 6 -0.000000149 -0.000000478 -0.000000525 32 1 -0.000000061 -0.000000074 -0.000000234 33 1 0.000000192 -0.000000216 0.000000238 34 1 0.000000233 -0.000000242 0.000000246 35 1 -0.000000326 0.000000319 -0.000000394 36 1 -0.000000356 0.000000401 -0.000000331 37 1 -0.000000352 0.000000135 -0.000000617 38 1 -0.000000007 0.000000309 0.000000333 39 1 -0.000000219 0.000000704 0.000000269 40 1 -0.000000001 0.000000331 0.000000349 41 1 -0.000000306 0.000001030 0.000000450 42 1 0.000000375 -0.000000132 0.000000787 43 1 0.000000207 -0.000000900 -0.000000516 44 1 0.000000270 0.000000455 0.000001119 45 1 0.000000146 -0.000000903 -0.000000659 46 1 -0.000000094 -0.000000003 -0.000000271 47 1 0.000000106 -0.000000890 -0.000000739 48 1 -0.000000146 -0.000000001 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000027 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 48 DE= -7.78D-11 DEPred=-2.43D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00318 0.00363 0.00539 0.00556 Eigenvalues --- 0.00832 0.00999 0.01292 0.01412 0.01512 Eigenvalues --- 0.01815 0.01873 0.01893 0.02044 0.02061 Eigenvalues --- 0.02122 0.02131 0.02162 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02421 Eigenvalues --- 0.02488 0.02503 0.02534 0.02798 0.03972 Eigenvalues --- 0.04237 0.04875 0.05089 0.05427 0.05622 Eigenvalues --- 0.05674 0.05708 0.05956 0.06421 0.06634 Eigenvalues --- 0.07349 0.07946 0.08296 0.09238 0.12510 Eigenvalues --- 0.14649 0.15331 0.15773 0.15917 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16080 0.16168 0.16774 0.17127 Eigenvalues --- 0.17362 0.19405 0.20390 0.22002 0.22228 Eigenvalues --- 0.22637 0.22750 0.23366 0.23870 0.24053 Eigenvalues --- 0.24551 0.24561 0.24807 0.24989 0.25060 Eigenvalues --- 0.25137 0.25313 0.25862 0.26269 0.27641 Eigenvalues --- 0.27707 0.28903 0.29662 0.30749 0.31717 Eigenvalues --- 0.32925 0.33104 0.34225 0.34448 0.34454 Eigenvalues --- 0.34551 0.34644 0.34753 0.34826 0.35339 Eigenvalues --- 0.35344 0.35353 0.35460 0.35472 0.35533 Eigenvalues --- 0.35676 0.35897 0.35943 0.36038 0.36203 Eigenvalues --- 0.36999 0.41223 0.41627 0.42460 0.42807 Eigenvalues --- 0.43377 0.44690 0.44787 0.45360 0.46053 Eigenvalues --- 0.46464 0.46995 0.47146 0.47447 0.47660 Eigenvalues --- 0.48171 0.49082 0.49609 0.51189 0.52338 Eigenvalues --- 0.53200 0.53715 0.54869 0.56265 0.60631 Eigenvalues --- 0.64819 0.67016 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.12942047D-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= 1.73122307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.296044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621710 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963783 -0.889622 -1.441928 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372886 8 7 0 -3.686373 3.488527 0.624267 9 7 0 8.584635 0.992330 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349059 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218927 2.462676 1.314802 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398393 26 6 0 5.127247 -0.656792 1.224524 27 6 0 3.959572 -0.086078 -0.813442 28 6 0 6.326043 -0.253793 0.657963 29 6 0 5.153740 0.318151 -1.390281 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545338 -2.022939 1.050775 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385044 1.985320 35 1 0 -0.124130 -2.144605 -1.658510 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434535 -3.527915 -0.590874 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104449 -0.247473 -3.140510 42 1 0 -3.640795 2.041829 2.216515 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874534 4.321611 -1.181344 45 1 0 5.129671 -1.052013 2.235701 46 1 0 3.029789 -0.028315 -1.369635 47 1 0 7.251800 -0.321688 1.220368 48 1 0 5.173428 0.698165 -2.406797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350373 2.794802 1.350379 8 N 7.089618 4.594897 5.846260 4.737953 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468087 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193114 3.992474 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710998 27 C 4.964231 7.993883 10.970886 4.760764 6.591993 28 C 6.083331 9.967774 13.469718 7.361045 8.720232 29 C 6.283833 9.351895 12.177673 5.927709 7.744644 30 C 6.763164 10.262515 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055947 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513474 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121836 37 H 3.893429 4.681418 7.093375 3.842264 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034580 5.746291 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968120 6.088211 6.629238 4.586614 3.127186 45 H 4.444326 8.696709 12.641320 6.965193 7.982995 46 H 4.883529 7.354174 10.030880 3.813592 5.903818 47 H 6.790837 10.838773 14.473878 8.408012 9.645207 48 H 7.106841 9.817250 12.278596 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634639 12.740138 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119674 11.709761 1.531702 14 C 3.005868 5.362142 6.863079 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269158 12.831145 2.571201 17 C 5.436372 3.613946 4.437409 12.071056 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720262 14.123171 3.861224 20 C 6.778789 4.599149 4.873431 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504229 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986710 14.370199 4.327774 24 C 2.446590 6.672721 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754723 4.038000 26 C 3.732181 7.880331 9.758272 4.832391 6.767392 27 C 2.822394 6.432180 8.561850 4.835151 5.497376 28 C 4.866611 8.728563 10.688993 3.509380 7.856299 29 C 4.206440 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535939 10.622199 2.592457 7.869071 31 C 6.455178 9.663373 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330943 2.162197 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045056 9.256723 2.813202 36 H 4.037640 5.454534 6.747539 11.012165 2.760225 37 H 3.260155 6.373504 7.828248 10.151664 3.496611 38 H 3.737461 1.954485 4.043844 9.561801 1.929022 39 H 5.191932 3.529782 4.784931 11.344980 2.702396 40 H 7.569075 5.850882 5.236976 14.979462 4.725561 41 H 7.516982 5.197804 5.490189 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901782 43 H 3.356844 7.249096 8.657724 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945225 4.873142 45 H 4.091331 8.317828 10.046684 5.636959 7.075456 46 H 2.442588 5.653249 7.839047 5.658782 4.695861 47 H 5.834818 9.696400 11.598133 3.486759 8.845933 48 H 4.840888 7.556554 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525110 3.396476 5.990202 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466710 6.132154 26 C 6.151214 6.637910 8.276406 6.579979 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366538 7.651543 5.968497 29 C 6.549919 6.958955 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700769 6.235149 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979217 45 H 6.339364 6.839665 8.562712 6.878839 4.850318 46 H 4.528530 5.065597 6.081781 4.610950 3.695193 47 H 8.283083 8.673917 10.361686 8.623981 6.869058 48 H 7.013780 7.379099 8.447620 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105994 6.802418 4.128204 4.726012 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102867 7.257721 5.179113 4.750252 26 C 9.090149 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338905 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316696 4.598903 7.064415 3.955753 5.098703 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629228 7.980421 5.938690 5.163158 45 H 9.233686 9.480853 2.741198 10.605518 10.828771 46 H 7.242442 6.469272 2.659850 8.498592 7.836123 47 H 11.216991 11.087236 4.657331 12.584800 12.469897 48 H 9.665538 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962366 0.000000 26 C 8.910547 3.036309 11.050024 1.402751 9.138065 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945708 4.417375 12.136949 2.424392 9.959435 29 C 9.056380 4.950156 10.877011 2.424381 8.658268 30 C 10.014958 5.216377 12.062681 2.800118 9.744615 31 C 11.244026 6.622180 13.321775 4.229539 10.822220 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296459 4.862257 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341031 6.371067 6.410203 37 H 6.875436 4.703480 5.955919 5.380500 7.494786 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578563 7.200833 3.377344 7.303193 4.141998 40 H 4.608501 8.508620 2.163202 9.947130 5.903385 41 H 5.545260 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883924 4.799558 8.189711 3.146438 43 H 7.554100 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548410 1.081036 45 H 9.104955 2.747014 11.315090 2.163251 9.557824 46 H 7.242769 4.021108 8.730732 2.146168 6.928712 47 H 10.835024 5.085874 13.139145 3.409993 10.907967 48 H 9.348553 5.891260 11.011167 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683145 4.819704 6.764298 6.054474 6.927084 34 H 6.965103 6.346842 8.177168 7.655779 8.485118 35 H 6.172717 4.650623 7.109568 5.830354 6.966612 36 H 7.656108 6.331380 8.708000 7.563923 8.671664 37 H 6.517088 5.586049 7.614781 6.830818 7.755657 38 H 6.852673 5.113904 7.689465 6.183306 7.402093 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132542 10.166389 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227413 8.454241 10.345860 9.660429 10.545994 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726314 8.140520 10.438774 8.973546 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580339 5.216323 5.924738 44 H 11.079097 6.855831 4.775705 5.182992 7.043036 45 H 4.584758 6.848540 5.916304 7.000675 6.630315 46 H 4.602419 5.546954 4.307044 5.827681 3.809113 47 H 2.670549 8.961733 7.668997 9.029406 8.124981 48 H 2.672845 8.031253 6.531290 8.177499 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239769 4.198406 43 H 6.851318 5.681490 6.554663 8.256402 9.349852 44 H 7.084247 8.241196 3.660986 4.503362 6.693393 45 H 7.965609 6.714164 7.399058 9.219556 11.192509 46 H 5.501263 4.985499 4.180599 5.836425 9.387932 47 H 9.694027 8.522923 8.729803 10.630686 13.272392 48 H 7.810876 7.253039 6.257802 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006738 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448612 4.162932 9.269424 0.000000 45 H 11.588277 9.300178 2.293898 10.228360 0.000000 46 H 8.327656 7.851284 4.769586 7.336099 4.296034 47 H 13.103421 11.190493 4.728492 11.396100 2.463272 48 H 10.347334 10.043454 6.330141 8.910712 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839352326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295743055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2801 2531. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000627 -0.000000345 2 9 0.000000092 -0.000000041 0.000000173 3 9 -0.000000191 0.000000875 0.000000510 4 8 -0.000000083 0.000000272 0.000000156 5 7 0.000000110 0.000000052 0.000000611 6 7 -0.000000165 -0.000000186 -0.000000376 7 7 0.000000258 0.000000215 0.000000649 8 7 0.000000413 0.000000106 0.000001120 9 7 -0.000000126 -0.000000455 -0.000000582 10 6 0.000000006 0.000000115 0.000000060 11 6 -0.000000165 0.000000079 -0.000000208 12 6 0.000000208 -0.000000105 0.000000311 13 6 -0.000000093 0.000000341 0.000000187 14 6 -0.000000269 0.000000204 -0.000000420 15 6 0.000000119 -0.000000194 -0.000000373 16 6 0.000000000 0.000000246 0.000000212 17 6 -0.000000178 0.000000622 0.000000321 18 6 -0.000000089 -0.000000493 -0.000000484 19 6 -0.000000035 0.000000410 0.000000363 20 6 -0.000000196 0.000000813 0.000000402 21 6 0.000000354 0.000000028 0.000000832 22 6 0.000000116 -0.000000678 -0.000000330 23 6 -0.000000197 0.000000694 0.000000370 24 6 0.000000103 -0.000000456 -0.000000387 25 6 0.000000272 0.000000354 0.000000914 26 6 0.000000141 -0.000000682 -0.000000577 27 6 -0.000000142 -0.000000205 -0.000000460 28 6 0.000000012 -0.000000682 -0.000000621 29 6 0.000000000 -0.000000191 -0.000000439 30 6 0.000000025 -0.000000437 -0.000000529 31 6 -0.000000017 -0.000000434 -0.000000606 32 1 -0.000000063 -0.000000062 -0.000000225 33 1 0.000000232 -0.000000207 0.000000250 34 1 0.000000228 -0.000000249 0.000000239 35 1 -0.000000345 0.000000309 -0.000000367 36 1 -0.000000346 0.000000407 -0.000000319 37 1 -0.000000359 0.000000141 -0.000000608 38 1 -0.000000012 0.000000327 0.000000329 39 1 -0.000000228 0.000000701 0.000000281 40 1 -0.000000013 0.000000327 0.000000349 41 1 -0.000000316 0.000001032 0.000000446 42 1 0.000000422 -0.000000096 0.000000686 43 1 0.000000204 -0.000000899 -0.000000503 44 1 0.000000287 0.000000476 0.000001086 45 1 0.000000119 -0.000000851 -0.000000699 46 1 -0.000000153 -0.000000037 -0.000000287 47 1 0.000000081 -0.000000863 -0.000000747 48 1 -0.000000164 -0.000000017 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001120 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 49 DE= -1.91D-11 DEPred=-6.30D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00337 0.00369 0.00541 0.00577 Eigenvalues --- 0.00843 0.01000 0.01319 0.01406 0.01512 Eigenvalues --- 0.01815 0.01875 0.01889 0.02045 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02212 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02421 Eigenvalues --- 0.02488 0.02504 0.02530 0.02798 0.03972 Eigenvalues --- 0.04237 0.04874 0.05087 0.05424 0.05623 Eigenvalues --- 0.05674 0.05707 0.05960 0.06431 0.06648 Eigenvalues --- 0.07346 0.07956 0.08301 0.09241 0.12533 Eigenvalues --- 0.14656 0.15324 0.15791 0.15927 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16025 0.16081 0.16168 0.16788 0.17124 Eigenvalues --- 0.17353 0.19387 0.20409 0.22013 0.22256 Eigenvalues --- 0.22657 0.22791 0.23379 0.23867 0.24078 Eigenvalues --- 0.24531 0.24553 0.24802 0.24993 0.25074 Eigenvalues --- 0.25130 0.25314 0.25864 0.26268 0.27643 Eigenvalues --- 0.27721 0.28909 0.29664 0.30758 0.31735 Eigenvalues --- 0.32905 0.33101 0.34229 0.34449 0.34455 Eigenvalues --- 0.34546 0.34649 0.34755 0.34827 0.35340 Eigenvalues --- 0.35345 0.35352 0.35459 0.35470 0.35533 Eigenvalues --- 0.35673 0.35897 0.35944 0.36045 0.36205 Eigenvalues --- 0.37003 0.41229 0.41629 0.42454 0.42814 Eigenvalues --- 0.43392 0.44721 0.44787 0.45347 0.46052 Eigenvalues --- 0.46463 0.46998 0.47134 0.47438 0.47666 Eigenvalues --- 0.48144 0.49099 0.49609 0.51238 0.52330 Eigenvalues --- 0.53220 0.53712 0.54875 0.56268 0.60637 Eigenvalues --- 0.64816 0.67017 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.88051412D-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= 1.40414401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12466 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93473 D14 -2.27256 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.505687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671845 2.621701 2 9 0 -3.554166 -0.958778 1.771963 3 9 0 -6.963783 -0.889607 -1.441936 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101968 1.983025 0.745711 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827008 2.687797 -0.372866 8 7 0 -3.686368 3.488527 0.624300 9 7 0 8.584636 0.992319 -1.721476 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600218 0.290942 12 6 0 -1.349060 0.787607 1.042884 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548622 -0.906796 15 6 0 0.480110 -1.430936 0.907694 16 6 0 -3.931949 -0.771251 0.483794 17 6 0 -3.423573 -0.236784 -1.772293 18 6 0 2.643291 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187749 20 6 0 -4.761709 -0.391396 -2.121649 21 6 0 -3.218924 2.462669 1.314826 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737674 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398363 26 6 0 5.127235 -0.656717 1.224549 27 6 0 3.959582 -0.086150 -0.813470 28 6 0 6.326032 -0.253721 0.657987 29 6 0 5.153751 0.318074 -1.390311 30 6 0 6.345016 0.238212 -0.655522 31 6 0 7.579641 0.653811 -1.243931 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293426 1.048731 1.149664 34 1 0 -1.717346 0.385028 1.985323 35 1 0 -0.124128 -2.144597 -1.658522 36 1 0 -1.791735 -2.677197 -1.356502 37 1 0 -0.434536 -3.527913 -0.590894 38 1 0 -0.965735 1.199989 -1.302735 39 1 0 -2.690566 0.027787 -2.526458 40 1 0 -5.988686 -1.203350 0.958380 41 1 0 -5.104448 -0.247446 -3.140512 42 1 0 -3.640789 2.041818 2.216537 43 1 0 3.077523 -1.238520 3.243617 44 1 0 -2.874533 4.321622 -1.181308 45 1 0 5.129653 -1.051875 2.235751 46 1 0 3.029808 -0.028441 -1.369682 47 1 0 7.251780 -0.321559 1.220413 48 1 0 5.173448 0.698031 -2.406849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681571 3.059373 4.790866 7 N 5.881576 4.569560 6.350369 2.794802 1.350379 8 N 7.089613 4.594902 5.846267 4.737957 2.188973 9 N 9.349293 12.781291 15.664390 9.398595 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607566 18 C 2.538546 6.235587 9.933946 4.302822 5.604721 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875430 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074719 6.554346 25 C 7.021850 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703886 12.383744 6.452141 7.710960 27 C 4.964235 7.993895 10.970890 4.760776 6.592035 28 C 6.083332 9.967766 13.469714 7.361035 8.720201 29 C 6.283837 9.351906 12.177676 5.927719 7.744682 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626432 8.360955 9.972915 32 H 2.800027 2.384947 6.071041 3.308501 4.055945 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993952 6.957211 2.513477 5.170053 36 H 4.824479 3.980756 5.472920 3.098701 5.121837 37 H 3.893430 4.681414 7.093377 3.842266 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830505 2.129496 43 H 2.451892 6.798773 11.086206 6.084873 6.591283 44 H 7.968116 6.088212 6.629238 4.586617 3.127186 45 H 4.444326 8.696693 12.641317 6.965176 7.982930 46 H 4.883533 7.354194 10.030887 3.813622 5.903898 47 H 6.790837 10.838759 14.473873 8.407996 9.645156 48 H 7.106845 9.817266 12.278600 6.077108 8.032528 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269164 12.831146 2.571201 17 C 5.436373 3.613943 4.437415 12.071054 2.543256 18 C 1.375043 5.963229 7.761821 6.860036 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423849 3.838359 21 C 6.033225 2.199186 1.322011 12.276200 3.504232 22 C 2.313607 6.414436 7.919991 7.772185 4.748263 23 C 7.356621 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672719 8.631295 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754730 4.038002 26 C 3.732187 7.880293 9.758225 4.832391 6.767382 27 C 2.822387 6.432226 8.561895 4.835151 5.497388 28 C 4.866614 8.728530 10.688953 3.509380 7.856289 29 C 4.206434 7.441893 9.605110 3.512157 6.788269 30 C 5.059975 8.535943 10.622201 2.592457 7.869071 31 C 6.455177 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926733 2.142093 33 H 2.953555 2.712289 4.211967 9.330949 2.162198 34 H 3.973511 3.297852 3.919329 10.965400 2.202718 35 H 2.756946 5.282494 7.045063 9.256715 2.813203 36 H 4.037640 5.454534 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151658 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529779 4.784936 11.344976 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516984 5.197800 5.490196 13.818166 4.710258 42 H 6.364526 3.226779 2.151805 12.886831 3.901786 43 H 3.356844 7.249092 8.657714 7.743196 5.761915 44 H 7.130102 2.102444 2.147869 11.945233 4.873144 45 H 4.091342 8.317762 10.046604 5.636957 7.075440 46 H 2.442575 5.653340 7.839136 5.658782 4.695886 47 H 5.834823 9.696347 11.598068 3.486759 8.845918 48 H 4.840879 7.556628 9.770930 3.491783 7.107914 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801093 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003258 6.466714 6.132154 26 C 6.151220 6.637882 8.276398 6.580001 4.721820 27 C 5.188899 5.691325 6.947885 5.362846 4.108233 28 C 7.339022 7.754969 9.366530 7.651560 5.968500 29 C 6.549913 6.958983 8.211053 6.628833 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217870 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219672 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772950 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342570 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339377 6.839615 8.562701 6.878881 4.850327 46 H 4.528517 5.065658 6.081798 4.610898 3.695185 47 H 8.283090 8.673880 10.361675 8.624008 6.869063 48 H 7.013770 7.379145 8.447632 6.965320 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802412 4.128210 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257717 5.179115 4.750253 26 C 9.090141 9.070487 2.508881 10.458046 10.443116 27 C 8.026739 7.446678 2.476205 9.327947 8.824139 28 C 10.272505 10.047952 3.777796 11.631085 11.431681 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843684 4.267622 11.710036 11.220752 31 C 11.727427 11.051834 5.697014 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579858 3.813008 4.066255 5.604465 4.979494 36 H 3.405853 2.965029 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546784 5.559261 38 H 3.984458 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064408 3.955762 5.098711 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461506 4.629230 7.980416 5.938691 5.163159 45 H 9.233674 9.480847 2.741201 10.605510 10.828768 46 H 7.242459 6.469284 2.659850 8.498605 7.836130 47 H 11.216979 11.087228 4.657332 12.584791 12.469891 48 H 9.665550 8.670946 4.626317 10.889435 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638326 5.231827 7.962362 0.000000 26 C 8.910505 3.036307 11.050020 1.402751 9.138021 27 C 7.909303 3.766188 9.655551 1.402996 7.705324 28 C 9.945672 4.417375 12.136945 2.424393 9.959397 29 C 9.056419 4.950163 10.877014 2.424381 8.658314 30 C 10.014960 5.216381 12.062681 2.800119 9.744618 31 C 11.244030 6.622184 13.321773 4.229540 10.822226 32 H 4.794930 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760951 6.105836 4.568848 3.887185 34 H 2.649698 4.450332 5.155368 5.915378 4.131559 35 H 6.296464 4.862258 5.744744 4.853031 6.445237 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703483 5.955920 5.380503 7.494788 38 H 3.677342 5.577218 5.089499 5.509241 3.140627 39 H 4.578567 7.200832 3.377343 7.303192 4.142000 40 H 4.608507 8.508618 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145224 9.744564 5.239337 42 H 1.080819 6.883914 4.799567 8.189706 3.146438 43 H 7.554090 1.081048 9.791564 2.946812 8.431129 44 H 3.131292 8.473983 5.779869 8.548407 1.081036 45 H 9.104881 2.747007 11.315086 2.163252 9.557748 46 H 7.242849 4.021117 8.730741 2.146168 6.928805 47 H 10.834965 5.085872 13.139138 3.409993 10.907904 48 H 9.348621 5.891268 11.011173 3.410030 8.717591 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683110 4.819744 6.764270 6.054508 6.927088 34 H 6.965077 6.346870 8.177148 7.655806 8.485122 35 H 6.172739 4.650593 7.109585 5.830326 6.966607 36 H 7.656129 6.331355 8.708015 7.563899 8.671660 37 H 6.517123 5.586013 7.614808 6.830786 7.755655 38 H 6.852650 5.113930 7.689445 6.183328 7.402093 39 H 8.698081 6.868172 9.566555 7.931482 9.229649 40 H 11.132536 10.166397 12.354930 11.488471 12.522099 41 H 11.131425 9.359369 12.045103 10.421788 11.726093 42 H 9.227371 8.454279 10.345825 9.660465 10.545995 43 H 2.935379 4.308821 4.267097 5.311026 5.297219 44 H 9.726269 8.140570 10.438734 8.973595 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318472 0.000000 34 H 9.845521 2.588692 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533271 1.776454 37 H 9.063129 2.488743 4.898481 4.857324 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279434 4.505827 4.629357 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856726 5.778100 6.575075 6.176299 5.531642 42 H 11.823682 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580333 5.216319 5.924738 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848553 5.916242 7.000628 6.630356 46 H 4.602419 5.546942 4.307121 5.827735 3.809050 47 H 2.670549 8.961740 7.668952 9.029372 8.125008 48 H 2.672845 8.031244 6.531346 8.177541 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081174 4.634553 2.417974 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478890 6.250608 4.754097 2.505922 4.300761 42 H 6.201186 7.013103 4.499984 5.239775 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349850 44 H 7.084251 8.241199 3.660989 4.503364 6.693394 45 H 7.965648 6.714230 7.399022 9.219551 11.192501 46 H 5.501214 4.985428 4.180657 5.836435 9.387945 47 H 9.694053 8.522968 8.729772 10.630678 13.272382 48 H 7.810836 7.252983 6.257843 7.893430 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588276 9.300105 2.293875 10.228282 0.000000 46 H 8.327661 7.851357 4.769601 7.336197 4.296035 47 H 13.103417 11.190436 4.728487 11.396034 2.463269 48 H 10.347335 10.043517 6.330157 8.910800 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837206567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293597771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000074 -0.000000462 -0.000000379 2 9 0.000000100 -0.000000042 0.000000175 3 9 -0.000000201 0.000000866 0.000000493 4 8 -0.000000102 0.000000300 0.000000116 5 7 0.000000423 -0.000000038 0.000000505 6 7 0.000000056 -0.000000231 -0.000000287 7 7 0.000000095 0.000000191 0.000000801 8 7 0.000000303 0.000000298 0.000000897 9 7 0.000000000 -0.000000417 -0.000000648 10 6 -0.000000025 0.000000216 0.000000136 11 6 -0.000000013 -0.000000158 -0.000000199 12 6 0.000000161 -0.000000055 0.000000286 13 6 -0.000000039 0.000000316 0.000000293 14 6 -0.000000350 0.000000285 -0.000000355 15 6 -0.000000212 -0.000000251 -0.000000270 16 6 -0.000000007 0.000000246 0.000000229 17 6 -0.000000181 0.000000619 0.000000242 18 6 0.000000189 -0.000000341 -0.000000318 19 6 -0.000000075 0.000000415 0.000000296 20 6 -0.000000228 0.000000806 0.000000357 21 6 0.000000393 0.000000050 0.000000740 22 6 0.000000149 -0.000000726 -0.000000645 23 6 -0.000000154 0.000000699 0.000000480 24 6 -0.000000101 -0.000000457 -0.000000563 25 6 0.000000345 0.000000290 0.000001001 26 6 -0.000000023 -0.000000702 -0.000000631 27 6 0.000000024 -0.000000199 -0.000000286 28 6 0.000000106 -0.000000710 -0.000000667 29 6 -0.000000229 -0.000000197 -0.000000401 30 6 -0.000000120 -0.000000463 -0.000000537 31 6 -0.000000052 -0.000000427 -0.000000570 32 1 -0.000000079 -0.000000098 -0.000000230 33 1 0.000000184 -0.000000197 0.000000236 34 1 0.000000239 -0.000000222 0.000000253 35 1 -0.000000316 0.000000323 -0.000000413 36 1 -0.000000357 0.000000392 -0.000000344 37 1 -0.000000342 0.000000132 -0.000000632 38 1 -0.000000007 0.000000305 0.000000331 39 1 -0.000000229 0.000000708 0.000000255 40 1 0.000000009 0.000000334 0.000000352 41 1 -0.000000300 0.000001030 0.000000449 42 1 0.000000372 -0.000000157 0.000000810 43 1 0.000000224 -0.000000909 -0.000000534 44 1 0.000000257 0.000000447 0.000001133 45 1 0.000000145 -0.000000935 -0.000000638 46 1 -0.000000083 0.000000016 -0.000000272 47 1 0.000000121 -0.000000897 -0.000000723 48 1 -0.000000143 0.000000008 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000047 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 50 DE= 2.68D-11 DEPred=-1.51D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00316 0.00363 0.00538 0.00563 Eigenvalues --- 0.00838 0.00999 0.01296 0.01410 0.01512 Eigenvalues --- 0.01815 0.01874 0.01892 0.02044 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02212 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02487 0.02505 0.02540 0.02798 0.03972 Eigenvalues --- 0.04237 0.04875 0.05087 0.05427 0.05621 Eigenvalues --- 0.05674 0.05708 0.05956 0.06422 0.06630 Eigenvalues --- 0.07349 0.07947 0.08292 0.09239 0.12516 Eigenvalues --- 0.14649 0.15316 0.15773 0.15921 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16024 0.16081 0.16169 0.16773 0.17125 Eigenvalues --- 0.17356 0.19404 0.20399 0.21998 0.22228 Eigenvalues --- 0.22631 0.22753 0.23368 0.23870 0.24057 Eigenvalues --- 0.24552 0.24556 0.24810 0.24990 0.25064 Eigenvalues --- 0.25132 0.25314 0.25862 0.26269 0.27639 Eigenvalues --- 0.27696 0.28898 0.29663 0.30753 0.31727 Eigenvalues --- 0.32915 0.33101 0.34225 0.34448 0.34455 Eigenvalues --- 0.34547 0.34645 0.34752 0.34824 0.35340 Eigenvalues --- 0.35345 0.35353 0.35460 0.35470 0.35533 Eigenvalues --- 0.35674 0.35897 0.35944 0.36041 0.36201 Eigenvalues --- 0.36998 0.41224 0.41633 0.42454 0.42809 Eigenvalues --- 0.43378 0.44690 0.44782 0.45354 0.46049 Eigenvalues --- 0.46462 0.46992 0.47133 0.47443 0.47663 Eigenvalues --- 0.48153 0.49087 0.49616 0.51190 0.52314 Eigenvalues --- 0.53201 0.53711 0.54855 0.56257 0.60604 Eigenvalues --- 0.64816 0.67035 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.33602540D-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= 1.81177363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.367001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671828 2.621711 2 9 0 -3.554165 -0.958761 1.771972 3 9 0 -6.963782 -0.889623 -1.441928 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983032 0.745695 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827007 2.687795 -0.372888 8 7 0 -3.686374 3.488526 0.624265 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423573 -0.236799 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761709 -0.391416 -2.121646 21 6 0 -3.218928 2.462676 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737685 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579432 -0.398394 26 6 0 5.127248 -0.656797 1.224522 27 6 0 3.959571 -0.086072 -0.813440 28 6 0 6.326044 -0.253798 0.657962 29 6 0 5.153739 0.318156 -1.390279 30 6 0 6.345016 0.238216 -0.655516 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717344 0.385046 1.985320 35 1 0 -0.124130 -2.144605 -1.658509 36 1 0 -1.791735 -2.677206 -1.356483 37 1 0 -0.434534 -3.527915 -0.590872 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690566 0.027765 -2.526459 40 1 0 -5.988685 -1.203343 0.958391 41 1 0 -5.104449 -0.247475 -3.140510 42 1 0 -3.640795 2.041830 2.216514 43 1 0 3.077529 -1.238503 3.243620 44 1 0 -2.874535 4.321610 -1.181346 45 1 0 5.129673 -1.052024 2.235698 46 1 0 3.029788 -0.028306 -1.369631 47 1 0 7.251802 -0.321698 1.220365 48 1 0 5.173427 0.698175 -2.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059374 4.790868 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594896 5.846260 4.737953 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468086 5.732486 4.168684 1.342215 22 C 1.714180 5.991261 10.126175 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554350 25 C 7.021854 5.085915 6.193114 3.992475 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.711001 27 C 4.964231 7.993883 10.970886 4.760763 6.591991 28 C 6.083331 9.967775 13.469718 7.361046 8.720235 29 C 6.283833 9.351895 12.177673 5.927709 7.744642 30 C 6.763163 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360957 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842264 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034579 5.746291 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591290 44 H 7.968120 6.088210 6.629238 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965194 7.983001 46 H 4.883529 7.354172 10.030880 3.813590 5.903813 47 H 6.790837 10.838775 14.473879 8.408014 9.645211 48 H 7.106840 9.817249 12.278596 6.077089 8.032460 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599965 10.634640 12.740138 0.000000 10 C 3.179292 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119674 11.709762 1.531702 14 C 3.005867 5.362142 6.863079 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269157 12.831146 2.571201 17 C 5.436371 3.613946 4.437409 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824708 5.032820 4.720261 14.123171 3.861224 20 C 6.778789 4.599150 4.873431 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276195 3.504228 22 C 2.313607 6.414443 7.920002 7.772180 4.748266 23 C 7.356620 5.202487 4.986709 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732181 7.880335 9.758276 4.832391 6.767393 27 C 2.822394 6.432178 8.561847 4.835151 5.497375 28 C 4.866611 8.728567 10.688997 3.509380 7.856300 29 C 4.206440 7.441848 9.605063 3.512157 6.788259 30 C 5.059976 8.535940 10.622200 2.592457 7.869072 31 C 6.455179 9.663374 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211969 9.330943 2.162197 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756945 5.282491 7.045056 9.256723 2.813202 36 H 4.037639 5.454534 6.747538 11.012165 2.760225 37 H 3.260154 6.373504 7.828248 10.151664 3.496611 38 H 3.737461 1.954486 4.043844 9.561801 1.929021 39 H 5.191932 3.529783 4.784931 11.344980 2.702396 40 H 7.569075 5.850882 5.236975 14.979462 4.725561 41 H 7.516982 5.197804 5.490189 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901782 43 H 3.356844 7.249098 8.657725 7.743185 5.761917 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075458 46 H 2.442589 5.653244 7.839041 5.658782 4.695859 47 H 5.834818 9.696405 11.598139 3.486759 8.845934 48 H 4.840888 7.556550 9.770847 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396476 5.990202 5.385979 22 C 3.912638 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466710 6.132155 26 C 6.151213 6.637912 8.276407 6.579977 4.721816 27 C 5.188906 5.691292 6.947876 5.362874 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958953 8.211045 6.628859 5.493890 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887423 9.217866 10.634233 8.980401 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700769 6.235149 5.545710 43 H 4.950126 5.342575 7.142232 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979217 45 H 6.339363 6.839669 8.562713 6.878836 4.850317 46 H 4.528531 5.065593 6.081780 4.610954 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013781 7.379096 8.447619 6.965363 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105994 6.802418 4.128203 4.726012 22 C 6.631156 7.236339 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102867 7.257722 5.179113 4.750252 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035185 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316695 4.598903 7.064415 3.955753 5.098703 43 H 7.547696 8.272068 2.218150 8.899718 9.537154 44 H 5.461504 4.629229 7.980422 5.938689 5.163159 45 H 9.233687 9.480853 2.741198 10.605519 10.828772 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713786 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231825 7.962367 0.000000 26 C 8.910551 3.036309 11.050024 1.402751 9.138070 27 C 7.909259 3.766182 9.655546 1.402996 7.705274 28 C 9.945711 4.417375 12.136950 2.424392 9.959439 29 C 9.056378 4.950156 10.877011 2.424381 8.658266 30 C 10.014959 5.216376 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760960 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155370 5.915380 4.131559 35 H 6.296459 4.862257 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371066 6.410203 37 H 6.875436 4.703479 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140624 39 H 4.578563 7.200833 3.377344 7.303193 4.141999 40 H 4.608500 8.508620 2.163202 9.947130 5.903384 41 H 5.545260 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883925 4.799558 8.189712 3.146438 43 H 7.554101 1.081048 9.791566 2.946808 8.431137 44 H 3.131292 8.473992 5.779868 8.548411 1.081036 45 H 9.104960 2.747015 11.315091 2.163251 9.557830 46 H 7.242764 4.021108 8.730731 2.146168 6.928706 47 H 10.835028 5.085874 13.139146 3.409993 10.907972 48 H 9.348548 5.891259 11.011167 3.410030 8.717505 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126237 8.077303 7.504472 8.383432 33 H 5.683148 4.819702 6.764301 6.054471 6.927085 34 H 6.965106 6.346840 8.177170 7.655778 8.485118 35 H 6.172715 4.650625 7.109567 5.830356 6.966612 36 H 7.656107 6.331381 8.707999 7.563924 8.671664 37 H 6.517085 5.586052 7.614778 6.830821 7.755657 38 H 6.852675 5.113903 7.689467 6.183305 7.402094 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132542 10.166389 12.354936 11.488465 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227416 8.454239 10.345863 9.660427 10.545994 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726319 8.140518 10.438778 8.973544 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845516 2.588696 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279432 4.505828 4.629359 3.472625 40 H 13.870786 4.519248 6.127351 4.671393 6.490543 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719346 3.650931 2.549127 6.701416 43 H 6.632341 5.176370 4.580340 5.216324 5.924737 44 H 11.079098 6.855831 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916308 7.000679 6.630311 46 H 4.602419 5.546955 4.307039 5.827678 3.809117 47 H 2.670549 8.961732 7.669000 9.029409 8.124978 48 H 2.672845 8.031254 6.531286 8.177496 6.058501 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417976 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239770 4.198405 43 H 6.851317 5.681490 6.554664 8.256402 9.349853 44 H 7.084247 8.241196 3.660987 4.503363 6.693393 45 H 7.965606 6.714159 7.399061 9.219557 11.192510 46 H 5.501266 4.985505 4.180595 5.836424 9.387931 47 H 9.694025 8.522920 8.729806 10.630687 13.272393 48 H 7.810879 7.253043 6.257800 7.893425 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425162 7.546616 0.000000 44 H 5.448613 4.162932 9.269426 0.000000 45 H 11.588276 9.300183 2.293899 10.228366 0.000000 46 H 8.327656 7.851279 4.769585 7.336093 4.296034 47 H 13.103422 11.190498 4.728493 11.396106 2.463272 48 H 10.347334 10.043450 6.330140 8.910708 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839147800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295538505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000164 -0.000000689 -0.000000343 2 9 0.000000100 -0.000000040 0.000000173 3 9 -0.000000187 0.000000879 0.000000511 4 8 -0.000000072 0.000000278 0.000000166 5 7 0.000000053 0.000000041 0.000000594 6 7 -0.000000199 -0.000000184 -0.000000379 7 7 0.000000320 0.000000258 0.000000637 8 7 0.000000444 0.000000109 0.000001170 9 7 -0.000000118 -0.000000449 -0.000000587 10 6 -0.000000007 0.000000125 0.000000045 11 6 -0.000000171 0.000000104 -0.000000186 12 6 0.000000208 -0.000000129 0.000000298 13 6 -0.000000099 0.000000346 0.000000213 14 6 -0.000000252 0.000000204 -0.000000423 15 6 0.000000138 -0.000000173 -0.000000405 16 6 0.000000004 0.000000250 0.000000204 17 6 -0.000000193 0.000000624 0.000000311 18 6 -0.000000068 -0.000000545 -0.000000505 19 6 -0.000000041 0.000000411 0.000000358 20 6 -0.000000189 0.000000814 0.000000405 21 6 0.000000322 0.000000047 0.000000848 22 6 0.000000093 -0.000000626 -0.000000300 23 6 -0.000000204 0.000000686 0.000000371 24 6 0.000000110 -0.000000452 -0.000000382 25 6 0.000000245 0.000000294 0.000000884 26 6 0.000000120 -0.000000684 -0.000000566 27 6 -0.000000153 -0.000000221 -0.000000449 28 6 0.000000016 -0.000000676 -0.000000601 29 6 0.000000001 -0.000000196 -0.000000455 30 6 0.000000032 -0.000000429 -0.000000540 31 6 -0.000000021 -0.000000442 -0.000000602 32 1 -0.000000059 -0.000000056 -0.000000226 33 1 0.000000245 -0.000000207 0.000000253 34 1 0.000000227 -0.000000252 0.000000241 35 1 -0.000000351 0.000000302 -0.000000361 36 1 -0.000000345 0.000000408 -0.000000315 37 1 -0.000000360 0.000000144 -0.000000609 38 1 -0.000000008 0.000000335 0.000000323 39 1 -0.000000228 0.000000702 0.000000282 40 1 -0.000000013 0.000000327 0.000000349 41 1 -0.000000316 0.000001031 0.000000448 42 1 0.000000425 -0.000000099 0.000000679 43 1 0.000000196 -0.000000888 -0.000000500 44 1 0.000000294 0.000000477 0.000001083 45 1 0.000000124 -0.000000837 -0.000000709 46 1 -0.000000152 -0.000000042 -0.000000289 47 1 0.000000086 -0.000000860 -0.000000746 48 1 -0.000000163 -0.000000019 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 51 DE= 5.91D-11 DEPred=-2.37D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00128 0.00344 0.00373 0.00541 0.00578 Eigenvalues --- 0.00844 0.01001 0.01326 0.01413 0.01512 Eigenvalues --- 0.01815 0.01877 0.01891 0.02045 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02213 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02424 Eigenvalues --- 0.02491 0.02506 0.02556 0.02798 0.03973 Eigenvalues --- 0.04238 0.04877 0.05094 0.05427 0.05624 Eigenvalues --- 0.05674 0.05708 0.05963 0.06436 0.06654 Eigenvalues --- 0.07351 0.07955 0.08304 0.09241 0.12540 Eigenvalues --- 0.14657 0.15369 0.15796 0.15928 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16082 0.16169 0.16790 0.17121 Eigenvalues --- 0.17359 0.19402 0.20435 0.22022 0.22262 Eigenvalues --- 0.22670 0.22803 0.23382 0.23878 0.24091 Eigenvalues --- 0.24540 0.24586 0.24803 0.24993 0.25078 Eigenvalues --- 0.25136 0.25316 0.25865 0.26268 0.27643 Eigenvalues --- 0.27715 0.28917 0.29665 0.30760 0.31733 Eigenvalues --- 0.32932 0.33111 0.34228 0.34448 0.34456 Eigenvalues --- 0.34550 0.34652 0.34755 0.34826 0.35342 Eigenvalues --- 0.35345 0.35357 0.35460 0.35470 0.35533 Eigenvalues --- 0.35672 0.35897 0.35946 0.36044 0.36204 Eigenvalues --- 0.37008 0.41233 0.41633 0.42451 0.42815 Eigenvalues --- 0.43401 0.44741 0.44797 0.45360 0.46048 Eigenvalues --- 0.46463 0.47006 0.47151 0.47450 0.47669 Eigenvalues --- 0.48167 0.49100 0.49624 0.51245 0.52313 Eigenvalues --- 0.53223 0.53715 0.54894 0.56269 0.60614 Eigenvalues --- 0.64816 0.67072 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.89986098D-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: 0.51337 0.48663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.840054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621706 2 9 0 -3.554165 -0.958769 1.771967 3 9 0 -6.963783 -0.889617 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101969 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372877 8 7 0 -3.686371 3.488528 0.624284 9 7 0 8.584636 0.992323 -1.721471 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548623 -0.906788 15 6 0 0.480110 -1.430931 0.907698 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761709 -0.391407 -2.121648 21 6 0 -3.218926 2.462674 1.314814 22 6 0 2.395879 -1.261429 2.404871 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398378 26 6 0 5.127242 -0.656758 1.224535 27 6 0 3.959577 -0.086111 -0.813455 28 6 0 6.326039 -0.253761 0.657974 29 6 0 5.153746 0.318115 -1.390295 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579642 0.653814 -1.243927 32 1 0 -1.545338 -2.022941 1.050769 33 1 0 -0.293427 1.048737 1.149659 34 1 0 -1.717346 0.385037 1.985322 35 1 0 -0.124129 -2.144600 -1.658516 36 1 0 -1.791735 -2.677201 -1.356493 37 1 0 -0.434534 -3.527913 -0.590883 38 1 0 -0.965736 1.199986 -1.302740 39 1 0 -2.690566 0.027776 -2.526459 40 1 0 -5.988685 -1.203347 0.958385 41 1 0 -5.104448 -0.247462 -3.140511 42 1 0 -3.640792 2.041825 2.216526 43 1 0 3.077526 -1.238510 3.243619 44 1 0 -2.874535 4.321616 -1.181326 45 1 0 5.129663 -1.051951 2.235724 46 1 0 3.029798 -0.028373 -1.369657 47 1 0 7.251791 -0.321631 1.220388 48 1 0 5.173438 0.698103 -2.406821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781290 15.664392 9.398597 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021852 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710982 27 C 4.964233 7.993889 10.970888 4.760770 6.592014 28 C 6.083332 9.967771 13.469717 7.361041 8.720220 29 C 6.283835 9.351901 12.177675 5.927715 7.744663 30 C 6.763165 10.262517 13.379633 7.139473 8.738384 31 C 8.188651 11.647219 14.626434 8.360957 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980758 5.472919 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034584 5.746298 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696702 12.641319 6.965186 7.982967 46 H 4.883531 7.354184 10.030884 3.813607 5.903856 47 H 6.790837 10.838768 14.473876 8.408006 9.645186 48 H 7.106843 9.817258 12.278599 6.077099 8.032495 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179293 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119678 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123172 3.861225 20 C 6.778789 4.599148 4.873437 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504231 22 C 2.313607 6.414440 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754729 4.038001 26 C 3.732184 7.880316 9.758252 4.832391 6.767388 27 C 2.822391 6.432204 8.561872 4.835151 5.497382 28 C 4.866613 8.728551 10.688976 3.509380 7.856295 29 C 4.206437 7.441872 9.605088 3.512157 6.788265 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282492 7.045060 9.256719 2.813202 36 H 4.037640 5.454534 6.747543 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151660 3.496611 38 H 3.737461 1.954486 4.043847 9.561803 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236980 14.979463 4.725561 41 H 7.516983 5.197802 5.490195 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901785 43 H 3.356844 7.249095 8.657719 7.743190 5.761916 44 H 7.130104 2.102444 2.147869 11.945232 4.873143 45 H 4.091336 8.317800 10.046648 5.636958 7.075449 46 H 2.442582 5.653293 7.839089 5.658782 4.695873 47 H 5.834821 9.696378 11.598105 3.486759 8.845927 48 H 4.840884 7.556590 9.770889 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637898 8.276403 6.579988 4.721818 27 C 5.188902 5.691309 6.947881 5.362860 4.108236 28 C 7.339020 7.754982 9.366535 7.651550 5.968498 29 C 6.549917 6.958969 8.211049 6.628846 5.493888 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887422 9.217869 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839643 8.562707 6.878858 4.850322 46 H 4.528525 5.065626 6.081789 4.610926 3.695190 47 H 8.283086 8.673902 10.361682 8.623993 6.869060 48 H 7.013776 7.379121 8.447626 6.965341 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233681 9.480850 2.741199 10.605515 10.828770 46 H 7.242450 6.469278 2.659850 8.498598 7.836127 47 H 11.216986 11.087233 4.657331 12.584796 12.469895 48 H 9.665544 8.670943 4.626316 10.889431 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807848 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910529 3.036308 11.050023 1.402751 9.138047 27 C 7.909282 3.766185 9.655549 1.402996 7.705300 28 C 9.945693 4.417375 12.136948 2.424393 9.959420 29 C 9.056400 4.950159 10.877013 2.424381 8.658291 30 C 10.014960 5.216378 12.062682 2.800118 9.744619 31 C 11.244029 6.622182 13.321775 4.229539 10.822226 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677341 5.577221 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883919 4.799565 8.189709 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548411 1.081036 45 H 9.104922 2.747011 11.315088 2.163252 9.557791 46 H 7.242807 4.021112 8.730736 2.146168 6.928756 47 H 10.834998 5.085873 13.139142 3.409993 10.907941 48 H 9.348585 5.891263 11.011170 3.410030 8.717549 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683130 4.819724 6.764287 6.054491 6.927088 34 H 6.965093 6.346856 8.177160 7.655793 8.485121 35 H 6.172727 4.650609 7.109575 5.830341 6.966609 36 H 7.656117 6.331368 8.708007 7.563911 8.671662 37 H 6.517103 5.586032 7.614792 6.830802 7.755655 38 H 6.852664 5.113918 7.689458 6.183318 7.402095 39 H 8.698084 6.868170 9.566558 7.931481 9.229651 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227395 8.454259 10.345845 9.660446 10.545996 43 H 2.935382 4.308814 4.267097 5.311019 5.297214 44 H 9.726296 8.140546 10.438758 8.973572 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238351 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778099 6.575076 6.176300 5.531639 42 H 11.823681 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580337 5.216322 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916277 7.000655 6.630333 46 H 4.602419 5.546949 4.307081 5.827707 3.809084 47 H 2.670549 8.961736 7.668978 9.029392 8.124993 48 H 2.672845 8.031249 6.531317 8.177519 6.058477 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198412 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965626 6.714193 7.399043 9.219554 11.192506 46 H 5.501240 4.985466 4.180627 5.836430 9.387939 47 H 9.694039 8.522942 8.729791 10.630683 13.272388 48 H 7.810858 7.253013 6.257822 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300145 2.293888 10.228326 0.000000 46 H 8.327659 7.851318 4.769593 7.336146 4.296035 47 H 13.103420 11.190468 4.728490 11.396073 2.463271 48 H 10.347335 10.043484 6.330149 8.910755 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837347077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293738089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000000563 -0.000000401 2 9 0.000000095 -0.000000037 0.000000155 3 9 -0.000000199 0.000000871 0.000000503 4 8 -0.000000085 0.000000297 0.000000122 5 7 0.000000335 0.000000014 0.000000518 6 7 0.000000019 -0.000000177 -0.000000333 7 7 0.000000162 0.000000214 0.000000742 8 7 0.000000359 0.000000253 0.000000952 9 7 -0.000000009 -0.000000414 -0.000000641 10 6 -0.000000009 0.000000152 0.000000125 11 6 -0.000000083 0.000000012 -0.000000200 12 6 0.000000175 -0.000000069 0.000000298 13 6 -0.000000064 0.000000330 0.000000226 14 6 -0.000000302 0.000000225 -0.000000393 15 6 -0.000000122 -0.000000266 -0.000000255 16 6 -0.000000026 0.000000233 0.000000260 17 6 -0.000000185 0.000000626 0.000000271 18 6 0.000000107 -0.000000439 -0.000000382 19 6 -0.000000046 0.000000416 0.000000326 20 6 -0.000000233 0.000000806 0.000000387 21 6 0.000000363 0.000000001 0.000000800 22 6 0.000000134 -0.000000669 -0.000000536 23 6 -0.000000158 0.000000697 0.000000417 24 6 -0.000000076 -0.000000445 -0.000000528 25 6 0.000000299 0.000000291 0.000000982 26 6 0.000000032 -0.000000704 -0.000000608 27 6 -0.000000022 -0.000000201 -0.000000343 28 6 0.000000094 -0.000000684 -0.000000654 29 6 -0.000000134 -0.000000205 -0.000000390 30 6 -0.000000042 -0.000000433 -0.000000573 31 6 -0.000000130 -0.000000469 -0.000000537 32 1 -0.000000064 -0.000000074 -0.000000231 33 1 0.000000199 -0.000000212 0.000000237 34 1 0.000000233 -0.000000242 0.000000248 35 1 -0.000000327 0.000000318 -0.000000392 36 1 -0.000000355 0.000000402 -0.000000330 37 1 -0.000000352 0.000000135 -0.000000617 38 1 -0.000000007 0.000000317 0.000000331 39 1 -0.000000221 0.000000704 0.000000269 40 1 -0.000000001 0.000000331 0.000000349 41 1 -0.000000305 0.000001030 0.000000450 42 1 0.000000381 -0.000000130 0.000000779 43 1 0.000000207 -0.000000899 -0.000000517 44 1 0.000000275 0.000000456 0.000001115 45 1 0.000000140 -0.000000900 -0.000000662 46 1 -0.000000103 -0.000000007 -0.000000273 47 1 0.000000100 -0.000000889 -0.000000737 48 1 -0.000000152 -0.000000003 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000020 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 52 DE= -2.18D-11 DEPred=-1.84D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00319 0.00363 0.00540 0.00560 Eigenvalues --- 0.00837 0.00999 0.01294 0.01413 0.01512 Eigenvalues --- 0.01815 0.01873 0.01895 0.02044 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02212 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02488 0.02505 0.02551 0.02798 0.03972 Eigenvalues --- 0.04237 0.04875 0.05090 0.05427 0.05622 Eigenvalues --- 0.05674 0.05708 0.05958 0.06426 0.06635 Eigenvalues --- 0.07350 0.07950 0.08297 0.09238 0.12512 Eigenvalues --- 0.14649 0.15339 0.15774 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16024 0.16080 0.16168 0.16776 0.17121 Eigenvalues --- 0.17363 0.19417 0.20404 0.22003 0.22230 Eigenvalues --- 0.22642 0.22752 0.23367 0.23870 0.24061 Eigenvalues --- 0.24552 0.24579 0.24808 0.24990 0.25066 Eigenvalues --- 0.25136 0.25314 0.25863 0.26271 0.27640 Eigenvalues --- 0.27693 0.28901 0.29664 0.30752 0.31722 Eigenvalues --- 0.32927 0.33112 0.34225 0.34448 0.34455 Eigenvalues --- 0.34551 0.34650 0.34753 0.34826 0.35340 Eigenvalues --- 0.35346 0.35354 0.35460 0.35471 0.35533 Eigenvalues --- 0.35675 0.35897 0.35941 0.36045 0.36205 Eigenvalues --- 0.36998 0.41233 0.41635 0.42467 0.42807 Eigenvalues --- 0.43375 0.44701 0.44786 0.45361 0.46054 Eigenvalues --- 0.46463 0.46996 0.47144 0.47452 0.47661 Eigenvalues --- 0.48166 0.49091 0.49622 0.51218 0.52319 Eigenvalues --- 0.53203 0.53712 0.54872 0.56269 0.60626 Eigenvalues --- 0.64819 0.67062 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.81620183D-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= 1.72342713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 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-0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95723 0.00000 0.00000 0.00003 0.00003 -2.95720 D90 0.18736 0.00000 0.00000 0.00003 0.00003 0.18738 D91 0.20195 0.00000 0.00000 0.00003 0.00003 0.20198 D92 -2.93665 0.00000 0.00000 0.00003 0.00003 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.287080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671833 2.621709 2 9 0 -3.554165 -0.958763 1.771971 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372887 8 7 0 -3.686371 3.488528 0.624269 9 7 0 8.584634 0.992332 -1.721467 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772291 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218926 2.462677 1.314803 22 6 0 2.395880 -1.261428 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398392 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326042 -0.253789 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653821 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149655 34 1 0 -1.717344 0.385044 1.985320 35 1 0 -0.124130 -2.144606 -1.658511 36 1 0 -1.791736 -2.677205 -1.356485 37 1 0 -0.434535 -3.527916 -0.590874 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203343 0.958391 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640792 2.041830 2.216516 43 1 0 3.077528 -1.238506 3.243619 44 1 0 -2.874533 4.321612 -1.181343 45 1 0 5.129670 -1.052007 2.235704 46 1 0 3.029790 -0.028321 -1.369637 47 1 0 7.251799 -0.321682 1.220370 48 1 0 5.173428 0.698161 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012349 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468088 5.732488 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710995 27 C 4.964232 7.993883 10.970886 4.760764 6.591994 28 C 6.083331 9.967773 13.469718 7.361045 8.720229 29 C 6.283833 9.351895 12.177673 5.927709 7.744644 30 C 6.763164 10.262515 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360956 9.972908 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121836 37 H 3.893428 4.681418 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034581 5.746293 4.830502 2.129497 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968121 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982992 46 H 4.883529 7.354174 10.030880 3.813593 5.903820 47 H 6.790837 10.838772 14.473878 8.408011 9.645203 48 H 7.106841 9.817249 12.278596 6.077090 8.032465 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119675 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269159 12.831145 2.571201 17 C 5.436372 3.613946 4.437411 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032821 4.720263 14.123171 3.861224 20 C 6.778789 4.599149 4.873433 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986711 14.370199 4.327774 24 C 2.446590 6.672720 8.631299 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754720 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822393 6.432181 8.561850 4.835151 5.497376 28 C 4.866611 8.728560 10.688989 3.509380 7.856298 29 C 4.206439 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455178 9.663371 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330941 2.162197 34 H 3.973511 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282491 7.045057 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260155 6.373504 7.828249 10.151665 3.496611 38 H 3.737460 1.954485 4.043845 9.561800 1.929022 39 H 5.191933 3.529782 4.784932 11.344980 2.702396 40 H 7.569075 5.850882 5.236978 14.979461 4.725561 41 H 7.516982 5.197804 5.490191 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249097 8.657723 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091332 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653252 7.839049 5.658782 4.695861 47 H 5.834818 9.696397 11.598129 3.486759 8.845932 48 H 4.840887 7.556555 9.770853 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396477 5.990203 5.385979 22 C 3.912637 4.480867 6.144155 4.781258 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637908 8.276405 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339019 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958955 8.211045 6.628857 5.493889 30 C 7.514188 7.898427 9.341686 7.676714 6.294983 31 C 8.887422 9.217864 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700770 6.235150 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528529 5.065598 6.081781 4.610949 3.695193 47 H 8.283084 8.673914 10.361686 8.623982 6.869058 48 H 7.013780 7.379099 8.447620 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105995 6.802417 4.128205 4.726013 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340701 8.603732 3.756219 10.622166 9.967673 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598904 7.064413 3.955755 5.098704 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163159 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242442 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657331 12.584799 12.469897 48 H 9.665538 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962364 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138062 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945705 4.417375 12.136949 2.424393 9.959432 29 C 9.056380 4.950157 10.877011 2.424381 8.658268 30 C 10.014956 5.216377 12.062681 2.800118 9.744613 31 C 11.244024 6.622180 13.321774 4.229539 10.822218 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380500 7.494786 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608502 8.508619 2.163202 9.947129 5.903385 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799560 8.189709 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548409 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242771 4.021109 8.730732 2.146168 6.928714 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348553 5.891260 11.011167 3.410030 8.717511 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683143 4.819704 6.764296 6.054473 6.927083 34 H 6.965101 6.346842 8.177166 7.655779 8.485117 35 H 6.172719 4.650622 7.109569 5.830353 6.966612 36 H 7.656110 6.331379 8.708001 7.563922 8.671664 37 H 6.517090 5.586049 7.614783 6.830818 7.755658 38 H 6.852672 5.113905 7.689464 6.183306 7.402092 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132541 10.166389 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227410 8.454241 10.345857 9.660428 10.545992 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726311 8.140521 10.438770 8.973546 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823676 4.719347 3.650930 2.549127 6.701417 43 H 6.632342 5.176370 4.580339 5.216323 5.924737 44 H 11.079094 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000672 6.630317 46 H 4.602419 5.546953 4.307046 5.827682 3.809111 47 H 2.670549 8.961733 7.668993 9.029404 8.124982 48 H 2.672845 8.031253 6.531290 8.177499 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239771 4.198408 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241196 3.660987 4.503363 6.693394 45 H 7.965611 6.714168 7.399057 9.219556 11.192509 46 H 5.501261 4.985497 4.180601 5.836426 9.387932 47 H 9.694029 8.522926 8.729802 10.630686 13.272391 48 H 7.810875 7.253038 6.257803 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448613 4.162932 9.269424 0.000000 45 H 11.588277 9.300173 2.293897 10.228355 0.000000 46 H 8.327657 7.851285 4.769587 7.336102 4.296034 47 H 13.103421 11.190489 4.728492 11.396095 2.463271 48 H 10.347334 10.043455 6.330142 8.910714 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839152491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295543286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000610 -0.000000374 2 9 0.000000089 -0.000000041 0.000000156 3 9 -0.000000194 0.000000874 0.000000508 4 8 -0.000000081 0.000000275 0.000000142 5 7 0.000000200 0.000000010 0.000000602 6 7 -0.000000112 -0.000000179 -0.000000358 7 7 0.000000235 0.000000214 0.000000660 8 7 0.000000433 0.000000149 0.000001031 9 7 -0.000000061 -0.000000431 -0.000000612 10 6 0.000000009 0.000000119 0.000000078 11 6 -0.000000136 0.000000061 -0.000000192 12 6 0.000000208 -0.000000094 0.000000305 13 6 -0.000000087 0.000000340 0.000000200 14 6 -0.000000282 0.000000204 -0.000000408 15 6 0.000000030 -0.000000223 -0.000000331 16 6 -0.000000014 0.000000239 0.000000243 17 6 -0.000000184 0.000000625 0.000000301 18 6 -0.000000027 -0.000000475 -0.000000450 19 6 -0.000000029 0.000000413 0.000000354 20 6 -0.000000212 0.000000811 0.000000398 21 6 0.000000335 0.000000045 0.000000812 22 6 0.000000120 -0.000000675 -0.000000400 23 6 -0.000000183 0.000000695 0.000000381 24 6 0.000000026 -0.000000451 -0.000000446 25 6 0.000000224 0.000000364 0.000000973 26 6 0.000000182 -0.000000672 -0.000000587 27 6 -0.000000067 -0.000000183 -0.000000474 28 6 0.000000053 -0.000000624 -0.000000765 29 6 0.000000079 -0.000000208 -0.000000354 30 6 0.000000061 -0.000000422 -0.000000566 31 6 -0.000000278 -0.000000522 -0.000000478 32 1 -0.000000060 -0.000000063 -0.000000233 33 1 0.000000219 -0.000000209 0.000000246 34 1 0.000000227 -0.000000248 0.000000243 35 1 -0.000000336 0.000000315 -0.000000380 36 1 -0.000000349 0.000000406 -0.000000324 37 1 -0.000000358 0.000000141 -0.000000612 38 1 -0.000000015 0.000000326 0.000000333 39 1 -0.000000223 0.000000705 0.000000277 40 1 -0.000000010 0.000000327 0.000000347 41 1 -0.000000312 0.000001033 0.000000449 42 1 0.000000411 -0.000000112 0.000000720 43 1 0.000000214 -0.000000900 -0.000000496 44 1 0.000000292 0.000000459 0.000001101 45 1 0.000000113 -0.000000858 -0.000000667 46 1 -0.000000141 -0.000000046 -0.000000282 47 1 0.000000043 -0.000000860 -0.000000742 48 1 -0.000000176 -0.000000044 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001101 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000038 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 DE= -2.55D-11 DEPred=-3.29D-12 R= 7.75D+00 Trust test= 7.75D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00343 0.00374 0.00542 0.00579 Eigenvalues --- 0.00847 0.01001 0.01323 0.01413 0.01512 Eigenvalues --- 0.01815 0.01876 0.01891 0.02045 0.02061 Eigenvalues --- 0.02122 0.02131 0.02163 0.02166 0.02176 Eigenvalues --- 0.02179 0.02196 0.02206 0.02214 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02490 0.02506 0.02550 0.02798 0.03973 Eigenvalues --- 0.04239 0.04876 0.05093 0.05427 0.05623 Eigenvalues --- 0.05674 0.05708 0.05965 0.06437 0.06655 Eigenvalues --- 0.07349 0.07959 0.08305 0.09240 0.12537 Eigenvalues --- 0.14657 0.15358 0.15792 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16080 0.16168 0.16791 0.17121 Eigenvalues --- 0.17358 0.19403 0.20439 0.22017 0.22260 Eigenvalues --- 0.22666 0.22804 0.23379 0.23875 0.24083 Eigenvalues --- 0.24548 0.24553 0.24804 0.24993 0.25079 Eigenvalues --- 0.25129 0.25319 0.25866 0.26270 0.27646 Eigenvalues --- 0.27714 0.28905 0.29667 0.30761 0.31739 Eigenvalues --- 0.32915 0.33118 0.34230 0.34449 0.34457 Eigenvalues --- 0.34547 0.34653 0.34756 0.34826 0.35340 Eigenvalues --- 0.35349 0.35360 0.35460 0.35470 0.35533 Eigenvalues --- 0.35673 0.35897 0.35940 0.36055 0.36208 Eigenvalues --- 0.37011 0.41267 0.41658 0.42474 0.42809 Eigenvalues --- 0.43372 0.44735 0.44794 0.45355 0.46089 Eigenvalues --- 0.46461 0.46993 0.47139 0.47440 0.47667 Eigenvalues --- 0.48147 0.49115 0.49622 0.51271 0.52343 Eigenvalues --- 0.53223 0.53718 0.54877 0.56279 0.60639 Eigenvalues --- 0.64833 0.67057 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.90148649D-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= 1.26423385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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-0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.712981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671855 2.621697 2 9 0 -3.554165 -0.958786 1.771960 3 9 0 -6.963784 -0.889599 -1.441937 4 8 0 -0.771346 0.245922 -1.229449 5 7 0 -2.101966 1.983022 0.745717 6 7 0 1.547138 -1.082997 0.259971 7 7 0 -1.827005 2.687798 -0.372858 8 7 0 -3.686365 3.488526 0.624310 9 7 0 8.584634 0.992318 -1.721479 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600219 0.290937 12 6 0 -1.349059 0.787603 1.042887 13 6 0 -2.971508 -0.419819 -0.464536 14 6 0 -0.803572 -2.548620 -0.906803 15 6 0 0.480109 -1.430940 0.907690 16 6 0 -3.931949 -0.771253 0.483792 17 6 0 -3.423573 -0.236777 -1.772293 18 6 0 2.643291 -0.980274 1.083768 19 6 0 -5.275577 -0.934681 0.187747 20 6 0 -4.761710 -0.391386 -2.121649 21 6 0 -3.218922 2.462666 1.314833 22 6 0 2.395876 -1.261441 2.404867 23 6 0 -5.668770 -0.737668 -1.129741 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805263 3.579439 -0.398352 26 6 0 5.127230 -0.656683 1.224561 27 6 0 3.959587 -0.086183 -0.813482 28 6 0 6.326026 -0.253687 0.657998 29 6 0 5.153755 0.318040 -1.390324 30 6 0 6.345015 0.238211 -0.655523 31 6 0 7.579639 0.653810 -1.243933 32 1 0 -1.545339 -2.022949 1.050756 33 1 0 -0.293426 1.048725 1.149668 34 1 0 -1.717346 0.385021 1.985324 35 1 0 -0.124128 -2.144594 -1.658528 36 1 0 -1.791734 -2.677193 -1.356510 37 1 0 -0.434537 -3.527912 -0.590903 38 1 0 -0.965734 1.199992 -1.302731 39 1 0 -2.690566 0.027797 -2.526457 40 1 0 -5.988686 -1.203353 0.958377 41 1 0 -5.104450 -0.247431 -3.140511 42 1 0 -3.640788 2.041813 2.216543 43 1 0 3.077522 -1.238532 3.243616 44 1 0 -2.874529 4.321626 -1.181295 45 1 0 5.129644 -1.051811 2.235775 46 1 0 3.029816 -0.028500 -1.369704 47 1 0 7.251769 -0.321498 1.220434 48 1 0 5.173455 0.697970 -2.406872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998684 3.437483 6.055993 2.947770 0.000000 6 N 2.562566 5.322108 8.681571 3.059373 4.790864 7 N 5.881575 4.569562 6.350369 2.794802 1.350379 8 N 7.089613 4.594906 5.846267 4.737957 2.188973 9 N 9.349294 12.781290 15.664388 9.398593 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124261 6.366442 2.394038 3.813387 12 C 3.595795 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155612 6.402103 2.813291 4.995241 15 C 1.751118 4.152742 7.824662 2.990881 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607565 18 C 2.538547 6.235586 9.933946 4.302822 5.604719 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380441 4.115860 2.357828 4.138259 4.575352 21 C 5.875430 3.468096 5.732491 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050909 5.788774 23 C 7.489451 3.597265 1.340750 4.996214 4.862261 24 C 3.978297 7.599001 11.068319 5.074718 6.554343 25 C 7.021850 5.085921 6.193115 3.992478 2.086161 26 C 4.709569 8.703881 12.383742 6.452136 7.710941 27 C 4.964236 7.993899 10.970891 4.760782 6.592051 28 C 6.083333 9.967761 13.469712 7.361029 8.720184 29 C 6.283838 9.351909 12.177676 5.927723 7.744697 30 C 6.763168 10.262517 13.379631 7.139470 8.738382 31 C 8.188653 11.647218 14.626431 8.360953 9.972913 32 H 2.800027 2.384945 6.071042 3.308501 4.055945 33 H 3.263170 3.879403 7.413986 2.555993 2.075309 34 H 3.271466 2.285879 6.394989 3.353958 2.058681 35 H 4.393229 4.993951 6.957213 2.513477 5.170054 36 H 4.824478 3.980755 5.472923 3.098700 5.121837 37 H 3.893429 4.681412 7.093378 3.842266 5.910776 38 H 5.155363 4.562239 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857004 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334069 5.200171 2.598972 4.761444 5.393756 42 H 5.761690 3.034592 5.746299 4.830505 2.129497 43 H 2.451892 6.798772 11.086206 6.084874 6.591282 44 H 7.968116 6.088216 6.629239 4.586617 3.127186 45 H 4.444326 8.696685 12.641316 6.965168 7.982899 46 H 4.883535 7.354203 10.030890 3.813635 5.903933 47 H 6.790837 10.838752 14.473870 8.407988 9.645130 48 H 7.106846 9.817273 12.278601 6.077116 8.032555 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599962 10.634645 12.740141 0.000000 10 C 3.179291 2.946703 4.380061 10.275985 0.000000 11 C 2.480919 4.441430 5.821287 10.016623 1.556885 12 C 3.535542 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119681 11.709759 1.531703 14 C 3.005870 5.362144 6.863085 10.066795 2.545157 15 C 1.295822 4.891480 6.452981 8.858218 2.527075 16 C 5.492511 4.138801 4.269166 12.831144 2.571201 17 C 5.436373 3.613943 4.437414 12.071052 2.543256 18 C 1.375043 5.963226 7.761818 6.860035 4.371306 19 C 6.824709 5.032820 4.720270 14.123169 3.861225 20 C 6.778791 4.599145 4.873437 13.423847 3.838359 21 C 6.033223 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414434 7.919989 7.772187 4.748262 23 C 7.356621 5.202484 4.986717 14.370196 4.327774 24 C 2.446589 6.672716 8.631292 5.392573 5.466033 25 C 6.412105 1.323882 1.352939 11.754727 4.038002 26 C 3.732189 7.880272 9.758203 4.832390 6.767376 27 C 2.822384 6.432244 8.561914 4.835151 5.497393 28 C 4.866616 8.728512 10.688932 3.509380 7.856284 29 C 4.206432 7.441909 9.605126 3.512157 6.788273 30 C 5.059974 8.535941 10.622199 2.592457 7.869070 31 C 6.455176 9.663377 11.766427 1.163035 9.183520 32 H 3.327501 4.929214 5.928086 10.926732 2.142093 33 H 2.953553 2.712289 4.211967 9.330949 2.162198 34 H 3.973510 3.297852 3.919329 10.965400 2.202718 35 H 2.756947 5.282495 7.045064 9.256712 2.813204 36 H 4.037641 5.454534 6.747546 11.012154 2.760224 37 H 3.260159 6.373505 7.828253 10.151656 3.496611 38 H 3.737459 1.954486 4.043848 9.561799 1.929021 39 H 5.191934 3.529777 4.784934 11.344974 2.702396 40 H 7.569075 5.850882 5.236985 14.979461 4.725561 41 H 7.516985 5.197799 5.490193 13.818163 4.710258 42 H 6.364525 3.226779 2.151805 12.886830 3.901787 43 H 3.356844 7.249092 8.657713 7.743199 5.761915 44 H 7.130100 2.102444 2.147869 11.945229 4.873144 45 H 4.091347 8.317729 10.046566 5.636956 7.075432 46 H 2.442568 5.653379 7.839174 5.658782 4.695897 47 H 5.834826 9.696319 11.598036 3.486759 8.845911 48 H 4.840875 7.556658 9.770961 3.491782 7.107921 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857399 4.481198 17 C 3.548295 3.643926 1.395742 3.599736 4.883346 18 C 3.663322 4.366454 5.851267 4.278194 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728293 4.801093 2.439602 4.668658 6.142820 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480860 6.144152 4.781260 2.437299 23 C 5.069867 5.070173 2.796202 5.196094 6.514635 24 C 4.919869 5.476760 6.968531 5.316928 3.575894 25 C 5.569040 3.462954 4.003260 6.466715 6.132154 26 C 6.151222 6.637868 8.276395 6.580011 4.721823 27 C 5.188895 5.691338 6.947888 5.362834 4.108232 28 C 7.339024 7.754957 9.366527 7.651568 5.968501 29 C 6.549910 6.958994 8.211055 6.628822 5.493884 30 C 7.514186 7.898430 9.341685 7.676709 6.294983 31 C 8.887419 9.217869 10.634230 8.980393 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608763 34 H 2.741320 1.088989 2.867491 4.219672 3.047593 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772950 3.728032 39 H 3.724201 3.888079 2.128570 3.580776 4.896373 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608807 5.716211 3.426368 5.364930 6.998280 42 H 4.959783 2.864006 3.700777 6.235155 5.545710 43 H 4.950125 5.342569 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180842 6.979217 45 H 6.339383 6.839592 8.562696 6.878901 4.850332 46 H 4.528511 5.065685 6.081805 4.610873 3.695182 47 H 8.283093 8.673862 10.361670 8.624021 6.869065 48 H 7.013765 7.379164 8.447636 6.965301 6.127485 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.105998 6.802409 4.128211 4.726016 22 C 6.631152 7.236338 1.373161 7.992094 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579970 4.102868 7.257714 5.179117 4.750252 26 C 9.090137 9.070484 2.508882 10.458042 10.443115 27 C 8.026742 7.446680 2.476205 9.327950 8.824141 28 C 10.272501 10.047949 3.777796 11.631082 11.431679 29 C 9.340712 8.603737 3.756219 10.622174 9.967676 30 C 10.389083 9.843683 4.267622 11.710035 11.220751 31 C 11.727426 11.051832 5.697014 13.031869 12.416591 32 H 2.753924 3.832464 4.316582 3.980425 4.803249 33 H 4.122447 4.470816 3.570082 5.448029 5.721976 34 H 2.914796 4.173431 4.657467 4.199274 5.170899 35 H 4.579859 3.813011 4.066255 5.604467 4.979497 36 H 3.405853 2.965031 5.338908 4.190255 3.825063 37 H 4.581051 4.600173 4.332206 5.546784 5.559263 38 H 3.984458 2.885441 4.844997 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316706 4.598909 7.064406 3.955764 5.098710 43 H 7.547692 8.272067 2.218151 8.899714 9.537153 44 H 5.461509 4.629229 7.980413 5.938693 5.163159 45 H 9.233668 9.480844 2.741202 10.605506 10.828767 46 H 7.242466 6.469289 2.659850 8.498610 7.836134 47 H 11.216973 11.087224 4.657332 12.584786 12.469888 48 H 9.665555 8.670948 4.626316 10.889438 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713792 8.820787 0.000000 24 C 7.807842 2.538197 9.735806 0.000000 25 C 2.086456 7.638324 5.231827 7.962359 0.000000 26 C 8.910485 3.036305 11.050018 1.402751 9.137999 27 C 7.909320 3.766191 9.655553 1.402996 7.705343 28 C 9.945654 4.417375 12.136942 2.424393 9.959376 29 C 9.056435 4.950166 10.877016 2.424381 8.658331 30 C 10.014958 5.216382 12.062680 2.800119 9.744615 31 C 11.244028 6.622185 13.321772 4.229540 10.822223 32 H 4.794931 4.236352 4.838305 5.688421 5.922337 33 H 3.253465 3.760948 6.105836 4.568845 3.887185 34 H 2.649697 4.450331 5.155367 5.915377 4.131559 35 H 6.296465 4.862258 5.744747 4.853031 6.445238 36 H 5.965827 5.804170 4.341035 6.371067 6.410207 37 H 6.875439 4.703484 5.955921 5.380505 7.494789 38 H 3.677342 5.577217 5.089499 5.509239 3.140627 39 H 4.578565 7.200832 3.377343 7.303192 4.141998 40 H 4.608509 8.508618 2.163202 9.947129 5.903389 41 H 5.545263 9.382660 2.145224 9.744564 5.239336 42 H 1.080819 6.883913 4.799566 8.189704 3.146438 43 H 7.554090 1.081048 9.791564 2.946814 8.431128 44 H 3.131292 8.473981 5.779870 8.548403 1.081036 45 H 9.104847 2.747003 11.315084 2.163253 9.557712 46 H 7.242884 4.021120 8.730745 2.146167 6.928845 47 H 10.834937 5.085871 13.139134 3.409993 10.907872 48 H 9.348649 5.891271 11.011175 3.410030 8.717623 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813227 6.126227 8.077310 7.504463 8.383431 33 H 5.683092 4.819761 6.764256 6.054522 6.927088 34 H 6.965065 6.346883 8.177138 7.655817 8.485122 35 H 6.172749 4.650578 7.109592 5.830313 6.966605 36 H 7.656138 6.331343 8.708022 7.563887 8.671658 37 H 6.517140 5.585997 7.614822 6.830771 7.755655 38 H 6.852638 5.113941 7.689434 6.183337 7.402091 39 H 8.698080 6.868174 9.566552 7.931483 9.229648 40 H 11.132533 10.166399 12.354927 11.488473 12.522098 41 H 11.131424 9.359370 12.045102 10.421788 11.726092 42 H 9.227353 8.454295 10.345809 9.660479 10.545994 43 H 2.935376 4.308827 4.267097 5.311032 5.297222 44 H 9.726245 8.140589 10.438711 8.973613 10.097064 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876503 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409799 2.157474 48 H 3.876148 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238352 3.318471 0.000000 34 H 9.845522 2.588692 1.779431 0.000000 35 H 8.206764 3.061839 4.255809 4.713275 0.000000 36 H 9.946402 2.506726 4.733743 4.533271 1.776454 37 H 9.063127 2.488743 4.898480 4.857324 1.774752 38 H 8.563012 4.032641 2.547379 3.469929 3.467153 39 H 10.368890 4.279435 4.505827 4.629356 3.472635 40 H 13.870785 4.519248 6.127351 4.671391 6.490544 41 H 12.856724 5.778101 6.575075 6.176298 5.531646 42 H 11.823681 4.719349 3.650928 2.549126 6.701423 43 H 6.632354 5.176368 4.580333 5.216319 5.924737 44 H 11.079099 6.855832 4.775705 5.182992 7.043044 45 H 4.584756 6.848560 5.916212 7.000607 6.630375 46 H 4.602418 5.546936 4.307155 5.827758 3.809021 47 H 2.670549 8.961743 7.668930 9.029356 8.125020 48 H 2.672845 8.031239 6.531370 8.177559 6.058430 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081177 4.634556 2.417973 0.000000 40 H 5.014509 6.217106 6.009885 4.953523 0.000000 41 H 4.478893 6.250611 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239774 4.198417 43 H 6.851318 5.681492 6.554661 8.256402 9.349849 44 H 7.084251 8.241200 3.660989 4.503362 6.693397 45 H 7.965667 6.714260 7.399005 9.219550 11.192496 46 H 5.501191 4.985395 4.180682 5.836440 9.387951 47 H 9.694065 8.522989 8.729757 10.630675 13.272377 48 H 7.810817 7.252958 6.257859 7.893432 11.812422 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546603 0.000000 44 H 5.448611 4.162932 9.269417 0.000000 45 H 11.588276 9.300073 2.293864 10.228244 0.000000 46 H 8.327663 7.851389 4.769609 7.336238 4.296035 47 H 13.103415 11.190410 4.728484 11.396000 2.463268 48 H 10.347335 10.043543 6.330165 8.910834 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837237452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293628855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2819 2624. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000143 -0.000000434 -0.000000315 2 9 0.000000116 -0.000000043 0.000000222 3 9 -0.000000199 0.000000863 0.000000487 4 8 -0.000000138 0.000000312 0.000000151 5 7 0.000000289 0.000000089 0.000000461 6 7 -0.000000048 -0.000000298 -0.000000381 7 7 0.000000138 0.000000178 0.000000835 8 7 0.000000217 0.000000260 0.000001086 9 7 -0.000000060 -0.000000442 -0.000000620 10 6 -0.000000065 0.000000277 0.000000086 11 6 0.000000005 -0.000000274 -0.000000198 12 6 0.000000138 -0.000000072 0.000000284 13 6 -0.000000035 0.000000302 0.000000331 14 6 -0.000000366 0.000000353 -0.000000351 15 6 -0.000000126 -0.000000177 -0.000000332 16 6 0.000000063 0.000000276 0.000000121 17 6 -0.000000162 0.000000610 0.000000273 18 6 0.000000136 -0.000000340 -0.000000296 19 6 -0.000000119 0.000000408 0.000000283 20 6 -0.000000172 0.000000817 0.000000340 21 6 0.000000404 0.000000015 0.000000771 22 6 0.000000099 -0.000000750 -0.000000543 23 6 -0.000000190 0.000000692 0.000000518 24 6 0.000000014 -0.000000460 -0.000000487 25 6 0.000000500 0.000000184 0.000000875 26 6 -0.000000050 -0.000000726 -0.000000598 27 6 -0.000000049 -0.000000207 -0.000000273 28 6 0.000000070 -0.000000753 -0.000000590 29 6 -0.000000271 -0.000000158 -0.000000508 30 6 -0.000000104 -0.000000474 -0.000000491 31 6 0.000000137 -0.000000357 -0.000000661 32 1 -0.000000085 -0.000000113 -0.000000230 33 1 0.000000185 -0.000000187 0.000000240 34 1 0.000000254 -0.000000203 0.000000254 35 1 -0.000000328 0.000000308 -0.000000404 36 1 -0.000000348 0.000000388 -0.000000342 37 1 -0.000000335 0.000000129 -0.000000637 38 1 0.000000013 0.000000290 0.000000320 39 1 -0.000000253 0.000000703 0.000000255 40 1 0.000000007 0.000000334 0.000000359 41 1 -0.000000302 0.000001029 0.000000445 42 1 0.000000399 -0.000000140 0.000000754 43 1 0.000000212 -0.000000908 -0.000000555 44 1 0.000000237 0.000000486 0.000001105 45 1 0.000000144 -0.000000941 -0.000000686 46 1 -0.000000114 0.000000032 -0.000000285 47 1 0.000000139 -0.000000910 -0.000000720 48 1 -0.000000142 0.000000033 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000062 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 54 DE= 3.23D-11 DEPred=-2.71D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00312 0.00364 0.00538 0.00560 Eigenvalues --- 0.00838 0.00999 0.01288 0.01419 0.01512 Eigenvalues --- 0.01815 0.01874 0.01895 0.02044 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02424 Eigenvalues --- 0.02487 0.02506 0.02565 0.02798 0.03973 Eigenvalues --- 0.04238 0.04875 0.05087 0.05429 0.05621 Eigenvalues --- 0.05675 0.05708 0.05960 0.06422 0.06628 Eigenvalues --- 0.07351 0.07949 0.08293 0.09238 0.12514 Eigenvalues --- 0.14648 0.15312 0.15767 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16080 0.16168 0.16769 0.17122 Eigenvalues --- 0.17366 0.19430 0.20416 0.21987 0.22220 Eigenvalues --- 0.22614 0.22751 0.23365 0.23869 0.24065 Eigenvalues --- 0.24556 0.24564 0.24807 0.24991 0.25069 Eigenvalues --- 0.25129 0.25316 0.25862 0.26276 0.27638 Eigenvalues --- 0.27697 0.28885 0.29666 0.30755 0.31735 Eigenvalues --- 0.32915 0.33109 0.34226 0.34448 0.34457 Eigenvalues --- 0.34548 0.34647 0.34752 0.34823 0.35341 Eigenvalues --- 0.35350 0.35356 0.35460 0.35470 0.35533 Eigenvalues --- 0.35674 0.35897 0.35945 0.36047 0.36202 Eigenvalues --- 0.37000 0.41228 0.41648 0.42453 0.42811 Eigenvalues --- 0.43353 0.44680 0.44780 0.45355 0.46084 Eigenvalues --- 0.46460 0.46986 0.47128 0.47437 0.47666 Eigenvalues --- 0.48153 0.49102 0.49623 0.51208 0.52315 Eigenvalues --- 0.53198 0.53711 0.54864 0.56259 0.60594 Eigenvalues --- 0.64791 0.67076 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.67366906D-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: 0.36128 0.63872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 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3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D119 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.398001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621705 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963782 -0.889616 -1.441933 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745705 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827009 2.687797 -0.372875 8 7 0 -3.686371 3.488528 0.624288 9 7 0 8.584637 0.992321 -1.721472 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349061 0.787611 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548622 -0.906790 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236790 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187752 20 6 0 -4.761709 -0.391405 -2.121649 21 6 0 -3.218926 2.462673 1.314817 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398374 26 6 0 5.127241 -0.656750 1.224538 27 6 0 3.959578 -0.086119 -0.813458 28 6 0 6.326037 -0.253754 0.657976 29 6 0 5.153747 0.318106 -1.390298 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579642 0.653812 -1.243928 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293428 1.048736 1.149661 34 1 0 -1.717347 0.385036 1.985322 35 1 0 -0.124129 -2.144599 -1.658517 36 1 0 -1.791734 -2.677200 -1.356495 37 1 0 -0.434534 -3.527912 -0.590886 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027779 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104448 -0.247459 -3.140512 42 1 0 -3.640792 2.041824 2.216529 43 1 0 3.077526 -1.238511 3.243618 44 1 0 -2.874535 4.321618 -1.181322 45 1 0 5.129661 -1.051935 2.235730 46 1 0 3.029801 -0.028387 -1.369662 47 1 0 7.251789 -0.321617 1.220393 48 1 0 5.173440 0.698087 -2.406827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437481 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594902 5.846267 4.737957 2.188973 9 N 9.349291 12.781291 15.664391 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021851 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710978 27 C 4.964233 7.993891 10.970889 4.760772 6.592019 28 C 6.083332 9.967770 13.469716 7.361040 8.720217 29 C 6.283835 9.351902 12.177675 5.927716 7.744669 30 C 6.763165 10.262517 13.379633 7.139473 8.738386 31 C 8.188650 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965184 7.982960 46 H 4.883531 7.354187 10.030885 3.813611 5.903866 47 H 6.790836 10.838766 14.473876 8.408004 9.645181 48 H 7.106843 9.817260 12.278599 6.077102 8.032504 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634647 12.740144 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778789 4.599147 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276200 3.504231 22 C 2.313607 6.414440 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038001 26 C 3.732184 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432210 8.561878 4.835151 5.497384 28 C 4.866613 8.728548 10.688972 3.509380 7.856294 29 C 4.206437 7.441878 9.605093 3.512157 6.788266 30 C 5.059975 8.535945 10.622203 2.592457 7.869072 31 C 6.455178 9.663380 11.766431 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953557 2.712288 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045061 9.256718 2.813202 36 H 4.037639 5.454534 6.747544 11.012160 2.760225 37 H 3.260155 6.373504 7.828252 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886831 3.901786 43 H 3.356844 7.249095 8.657719 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945234 4.873143 45 H 4.091337 8.317793 10.046640 5.636957 7.075447 46 H 2.442581 5.653304 7.839100 5.658782 4.695876 47 H 5.834821 9.696373 11.598098 3.486759 8.845926 48 H 4.840883 7.556600 9.770899 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003259 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721819 27 C 5.188902 5.691314 6.947882 5.362857 4.108235 28 C 7.339020 7.754981 9.366534 7.651552 5.968499 29 C 6.549916 6.958973 8.211051 6.628843 5.493888 30 C 7.514187 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339371 6.839638 8.562706 6.878862 4.850323 46 H 4.528523 5.065634 6.081792 4.610920 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869061 48 H 7.013775 7.379127 8.447628 6.965336 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026736 7.446676 2.476205 9.327945 8.824139 28 C 10.272509 10.047955 3.777796 11.631088 11.431684 29 C 9.340707 8.603735 3.756219 10.622171 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064412 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980420 5.938691 5.163160 45 H 9.233679 9.480850 2.741200 10.605514 10.828770 46 H 7.242453 6.469280 2.659850 8.498600 7.836128 47 H 11.216985 11.087232 4.657331 12.584795 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231828 7.962366 0.000000 26 C 8.910525 3.036308 11.050022 1.402751 9.138043 27 C 7.909287 3.766186 9.655550 1.402996 7.705306 28 C 9.945690 4.417375 12.136947 2.424393 9.959416 29 C 9.056405 4.950160 10.877014 2.424381 8.658297 30 C 10.014961 5.216379 12.062682 2.800118 9.744620 31 C 11.244031 6.622182 13.321775 4.229539 10.822227 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445234 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703481 5.955919 5.380500 7.494788 38 H 3.677341 5.577221 5.089499 5.509244 3.140626 39 H 4.578567 7.200832 3.377344 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903387 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799566 8.189709 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473987 5.779870 8.548411 1.081036 45 H 9.104914 2.747010 11.315088 2.163252 9.557783 46 H 7.242817 4.021113 8.730738 2.146168 6.928768 47 H 10.834992 5.085873 13.139141 3.409993 10.907934 48 H 9.348594 5.891264 11.011171 3.410030 8.717560 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819729 6.764285 6.054496 6.927089 34 H 6.965091 6.346860 8.177159 7.655797 8.485122 35 H 6.172729 4.650605 7.109577 5.830337 6.966608 36 H 7.656119 6.331365 8.708008 7.563908 8.671661 37 H 6.517106 5.586027 7.614795 6.830798 7.755654 38 H 6.852662 5.113921 7.689456 6.183321 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227391 8.454264 10.345842 9.660451 10.545997 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726291 8.140552 10.438754 8.973578 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318473 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823682 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216322 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848548 5.916270 7.000650 6.630338 46 H 4.602418 5.546947 4.307091 5.827714 3.809076 47 H 2.670549 8.961737 7.668974 9.029389 8.124995 48 H 2.672844 8.031248 6.531325 8.177525 6.058471 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250605 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241198 3.660988 4.503365 6.693395 45 H 7.965631 6.714200 7.399039 9.219554 11.192505 46 H 5.501235 4.985457 4.180634 5.836432 9.387940 47 H 9.694041 8.522947 8.729788 10.630682 13.272387 48 H 7.810853 7.253005 6.257828 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300137 2.293885 10.228317 0.000000 46 H 8.327659 7.851328 4.769595 7.336157 4.296035 47 H 13.103419 11.190462 4.728489 11.396066 2.463270 48 H 10.347335 10.043492 6.330150 8.910766 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836995690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293386786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2801 2531. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2254 83. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000000589 -0.000000360 2 9 0.000000098 -0.000000036 0.000000169 3 9 -0.000000219 0.000000869 0.000000499 4 8 -0.000000082 0.000000290 0.000000145 5 7 0.000000186 0.000000059 0.000000621 6 7 -0.000000150 -0.000000221 -0.000000357 7 7 0.000000248 0.000000221 0.000000695 8 7 0.000000356 0.000000165 0.000001099 9 7 -0.000000125 -0.000000460 -0.000000587 10 6 -0.000000058 0.000000141 0.000000109 11 6 -0.000000104 0.000000002 -0.000000224 12 6 0.000000152 -0.000000109 0.000000270 13 6 -0.000000080 0.000000339 0.000000205 14 6 -0.000000288 0.000000241 -0.000000404 15 6 0.000000061 -0.000000191 -0.000000352 16 6 0.000000017 0.000000249 0.000000216 17 6 -0.000000161 0.000000622 0.000000320 18 6 -0.000000032 -0.000000466 -0.000000466 19 6 -0.000000061 0.000000410 0.000000339 20 6 -0.000000216 0.000000809 0.000000384 21 6 0.000000372 -0.000000000 0.000000774 22 6 0.000000125 -0.000000685 -0.000000358 23 6 -0.000000150 0.000000698 0.000000412 24 6 0.000000090 -0.000000452 -0.000000421 25 6 0.000000313 0.000000292 0.000000904 26 6 0.000000096 -0.000000686 -0.000000571 27 6 -0.000000125 -0.000000213 -0.000000416 28 6 0.000000015 -0.000000680 -0.000000640 29 6 -0.000000031 -0.000000199 -0.000000432 30 6 -0.000000010 -0.000000442 -0.000000535 31 6 0.000000017 -0.000000409 -0.000000617 32 1 -0.000000069 -0.000000082 -0.000000218 33 1 0.000000233 -0.000000197 0.000000240 34 1 0.000000239 -0.000000236 0.000000246 35 1 -0.000000345 0.000000305 -0.000000370 36 1 -0.000000346 0.000000402 -0.000000322 37 1 -0.000000354 0.000000144 -0.000000620 38 1 0.000000000 0.000000323 0.000000326 39 1 -0.000000235 0.000000701 0.000000274 40 1 -0.000000004 0.000000328 0.000000354 41 1 -0.000000311 0.000001032 0.000000445 42 1 0.000000410 -0.000000098 0.000000718 43 1 0.000000212 -0.000000891 -0.000000520 44 1 0.000000271 0.000000478 0.000001097 45 1 0.000000124 -0.000000877 -0.000000690 46 1 -0.000000142 -0.000000020 -0.000000288 47 1 0.000000101 -0.000000876 -0.000000731 48 1 -0.000000166 -0.000000005 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 55 DE= -2.27D-11 DEPred=-4.40D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00335 0.00368 0.00541 0.00579 Eigenvalues --- 0.00847 0.01002 0.01321 0.01414 0.01512 Eigenvalues --- 0.01815 0.01877 0.01893 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02424 Eigenvalues --- 0.02488 0.02507 0.02559 0.02798 0.03974 Eigenvalues --- 0.04238 0.04876 0.05086 0.05425 0.05622 Eigenvalues --- 0.05674 0.05707 0.05964 0.06432 0.06647 Eigenvalues --- 0.07344 0.07963 0.08302 0.09242 0.12528 Eigenvalues --- 0.14652 0.15313 0.15794 0.15932 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16081 0.16168 0.16792 0.17124 Eigenvalues --- 0.17365 0.19412 0.20418 0.22016 0.22259 Eigenvalues --- 0.22651 0.22795 0.23380 0.23874 0.24082 Eigenvalues --- 0.24548 0.24562 0.24803 0.24994 0.25079 Eigenvalues --- 0.25129 0.25318 0.25864 0.26278 0.27642 Eigenvalues --- 0.27734 0.28901 0.29667 0.30763 0.31738 Eigenvalues --- 0.32916 0.33098 0.34227 0.34448 0.34456 Eigenvalues --- 0.34546 0.34652 0.34753 0.34825 0.35341 Eigenvalues --- 0.35346 0.35353 0.35460 0.35469 0.35533 Eigenvalues --- 0.35673 0.35897 0.35947 0.36046 0.36201 Eigenvalues --- 0.37002 0.41208 0.41633 0.42445 0.42813 Eigenvalues --- 0.43373 0.44723 0.44799 0.45356 0.46064 Eigenvalues --- 0.46461 0.47000 0.47156 0.47451 0.47666 Eigenvalues --- 0.48161 0.49105 0.49626 0.51251 0.52324 Eigenvalues --- 0.53230 0.53720 0.54877 0.56271 0.60608 Eigenvalues --- 0.64788 0.67077 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.70904734D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86241 0.13759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 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3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.317901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621704 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963782 -0.889615 -1.441936 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101971 1.983027 0.745708 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372871 8 7 0 -3.686372 3.488527 0.624292 9 7 0 8.584638 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290945 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906791 15 6 0 0.480110 -1.430932 0.907696 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423572 -0.236788 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187750 20 6 0 -4.761709 -0.391403 -2.121650 21 6 0 -3.218927 2.462672 1.314821 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398370 26 6 0 5.127240 -0.656740 1.224541 27 6 0 3.959580 -0.086129 -0.813462 28 6 0 6.326036 -0.253745 0.657979 29 6 0 5.153749 0.318094 -1.390303 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579643 0.653809 -1.243930 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293428 1.048735 1.149663 34 1 0 -1.717348 0.385033 1.985323 35 1 0 -0.124128 -2.144596 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434533 -3.527911 -0.590889 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690566 0.027782 -2.526458 40 1 0 -5.988685 -1.203351 0.958381 41 1 0 -5.104447 -0.247455 -3.140513 42 1 0 -3.640793 2.041821 2.216532 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874537 4.321620 -1.181316 45 1 0 5.129659 -1.051916 2.235736 46 1 0 3.029804 -0.028405 -1.369669 47 1 0 7.251787 -0.321600 1.220399 48 1 0 5.173444 0.698068 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881574 4.569559 6.350370 2.794802 1.350379 8 N 7.089612 4.594902 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012361 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402099 2.813291 4.995241 15 C 1.751119 4.152744 7.824661 2.990880 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554351 25 C 7.021849 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710975 27 C 4.964234 7.993893 10.970889 4.760774 6.592027 28 C 6.083332 9.967770 13.469716 7.361039 8.720215 29 C 6.283836 9.351905 12.177676 5.927718 7.744676 30 C 6.763165 10.262519 13.379633 7.139474 8.738388 31 C 8.188651 11.647221 14.626434 8.360957 9.972919 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513476 5.170052 36 H 4.824479 3.980756 5.472919 3.098701 5.121837 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968115 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965181 7.982952 46 H 4.883532 7.354190 10.030886 3.813615 5.903879 47 H 6.790836 10.838765 14.473875 8.408002 9.645176 48 H 7.106843 9.817264 12.278600 6.077105 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275989 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005867 5.362143 6.863084 10.066797 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831147 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375044 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778790 4.599147 4.873438 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276204 3.504231 22 C 2.313607 6.414438 7.919994 7.772184 4.748263 23 C 7.356621 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754735 4.038001 26 C 3.732185 7.880308 9.758243 4.832391 6.767386 27 C 2.822389 6.432218 8.561887 4.835151 5.497386 28 C 4.866613 8.728545 10.688969 3.509380 7.856294 29 C 4.206436 7.441886 9.605102 3.512157 6.788269 30 C 5.059975 8.535948 10.622206 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330952 2.162198 34 H 3.973513 3.297852 3.919329 10.965402 2.202718 35 H 2.756945 5.282492 7.045061 9.256716 2.813202 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260154 6.373504 7.828252 10.151656 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569076 5.850881 5.236982 14.979464 4.725561 41 H 7.516983 5.197801 5.490196 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886835 3.901786 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130105 2.102444 2.147869 11.945238 4.873143 45 H 4.091339 8.317785 10.046631 5.636957 7.075445 46 H 2.442579 5.653318 7.839114 5.658782 4.695880 47 H 5.834822 9.696368 11.598092 3.486759 8.845924 48 H 4.840882 7.556613 9.770913 3.491782 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151218 6.637893 8.276402 6.579993 4.721819 27 C 5.188901 5.691320 6.947884 5.362852 4.108235 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549915 6.958979 8.211052 6.628839 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217873 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339373 6.839633 8.562705 6.878868 4.850324 46 H 4.528522 5.065644 6.081794 4.610912 3.695188 47 H 8.283088 8.673895 10.361680 8.623998 6.869061 48 H 7.013773 7.379136 8.447630 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802416 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389086 9.843686 4.267622 11.710038 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199275 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581052 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064412 3.955762 5.098711 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836129 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670945 4.626316 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962367 0.000000 26 C 8.910521 3.036307 11.050022 1.402751 9.138038 27 C 7.909295 3.766186 9.655550 1.402996 7.705315 28 C 9.945687 4.417375 12.136947 2.424393 9.959413 29 C 9.056413 4.950161 10.877014 2.424381 8.658306 30 C 10.014964 5.216379 12.062682 2.800119 9.744623 31 C 11.244034 6.622182 13.321775 4.229539 10.822231 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568852 3.887184 34 H 2.649697 4.450335 5.155369 5.915382 4.131559 35 H 6.296463 4.862258 5.744742 4.853030 6.445235 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380499 7.494788 38 H 3.677341 5.577219 5.089499 5.509244 3.140626 39 H 4.578567 7.200832 3.377343 7.303192 4.142001 40 H 4.608507 8.508620 2.163202 9.947131 5.903386 41 H 5.545265 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799567 8.189711 3.146438 43 H 7.554093 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779870 8.548412 1.081036 45 H 9.104906 2.747009 11.315087 2.163252 9.557774 46 H 7.242830 4.021114 8.730739 2.146168 6.928783 47 H 10.834987 5.085873 13.139141 3.409993 10.907928 48 H 9.348606 5.891265 11.011172 3.410030 8.717574 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683124 4.819737 6.764283 6.054503 6.927092 34 H 6.965088 6.346866 8.177158 7.655802 8.485125 35 H 6.172732 4.650600 7.109579 5.830332 6.966607 36 H 7.656122 6.331361 8.708009 7.563904 8.671660 37 H 6.517110 5.586021 7.614797 6.830792 7.755652 38 H 6.852659 5.113926 7.689454 6.183325 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227387 8.454272 10.345839 9.660459 10.545999 43 H 2.935380 4.308817 4.267097 5.311022 5.297216 44 H 9.726287 8.140561 10.438751 8.973587 10.097073 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318473 0.000000 34 H 9.845524 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823686 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580335 5.216321 5.924738 44 H 11.079108 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848549 5.916263 7.000645 6.630343 46 H 4.602419 5.546946 4.307103 5.827723 3.809067 47 H 2.670549 8.961738 7.668970 9.029386 8.124999 48 H 2.672845 8.031247 6.531335 8.177533 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965636 6.714208 7.399034 9.219553 11.192504 46 H 5.501228 4.985446 4.180643 5.836433 9.387943 47 H 9.694044 8.522951 8.729784 10.630681 13.272386 48 H 7.810846 7.252996 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448614 4.162932 9.269419 0.000000 45 H 11.588276 9.300129 2.293882 10.228308 0.000000 46 H 8.327660 7.851340 4.769597 7.336173 4.296035 47 H 13.103418 11.190457 4.728488 11.396059 2.463270 48 H 10.347335 10.043503 6.330152 8.910781 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836500650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292891779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3333 2806. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2622 2172. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000561 -0.000000359 2 9 0.000000101 -0.000000037 0.000000181 3 9 -0.000000201 0.000000870 0.000000502 4 8 -0.000000081 0.000000283 0.000000131 5 7 0.000000252 0.000000021 0.000000622 6 7 -0.000000060 -0.000000207 -0.000000320 7 7 0.000000225 0.000000226 0.000000672 8 7 0.000000373 0.000000173 0.000001039 9 7 -0.000000090 -0.000000443 -0.000000602 10 6 -0.000000035 0.000000155 0.000000117 11 6 -0.000000090 -0.000000012 -0.000000216 12 6 0.000000177 -0.000000112 0.000000271 13 6 -0.000000057 0.000000340 0.000000231 14 6 -0.000000304 0.000000245 -0.000000394 15 6 -0.000000015 -0.000000220 -0.000000328 16 6 -0.000000010 0.000000241 0.000000230 17 6 -0.000000184 0.000000623 0.000000278 18 6 0.000000032 -0.000000442 -0.000000431 19 6 -0.000000070 0.000000414 0.000000321 20 6 -0.000000227 0.000000805 0.000000385 21 6 0.000000336 0.000000051 0.000000754 22 6 0.000000129 -0.000000683 -0.000000471 23 6 -0.000000154 0.000000698 0.000000424 24 6 0.000000026 -0.000000456 -0.000000455 25 6 0.000000287 0.000000306 0.000000961 26 6 0.000000032 -0.000000703 -0.000000610 27 6 -0.000000094 -0.000000206 -0.000000350 28 6 0.000000033 -0.000000730 -0.000000567 29 6 -0.000000168 -0.000000188 -0.000000453 30 6 -0.000000076 -0.000000458 -0.000000515 31 6 0.000000104 -0.000000386 -0.000000658 32 1 -0.000000070 -0.000000083 -0.000000220 33 1 0.000000217 -0.000000201 0.000000236 34 1 0.000000234 -0.000000236 0.000000253 35 1 -0.000000333 0.000000312 -0.000000384 36 1 -0.000000353 0.000000399 -0.000000328 37 1 -0.000000350 0.000000135 -0.000000619 38 1 -0.000000007 0.000000324 0.000000333 39 1 -0.000000224 0.000000704 0.000000267 40 1 0.000000002 0.000000331 0.000000353 41 1 -0.000000306 0.000001029 0.000000449 42 1 0.000000403 -0.000000115 0.000000744 43 1 0.000000213 -0.000000895 -0.000000521 44 1 0.000000274 0.000000460 0.000001109 45 1 0.000000139 -0.000000896 -0.000000680 46 1 -0.000000116 -0.000000003 -0.000000282 47 1 0.000000126 -0.000000886 -0.000000737 48 1 -0.000000148 0.000000014 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001109 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000020 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 56 DE= -2.23D-11 DEPred=-1.32D-12 R= 1.69D+01 Trust test= 1.69D+01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00321 0.00365 0.00540 0.00566 Eigenvalues --- 0.00840 0.01001 0.01305 0.01416 0.01512 Eigenvalues --- 0.01815 0.01875 0.01894 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02488 0.02506 0.02560 0.02798 0.03973 Eigenvalues --- 0.04238 0.04876 0.05089 0.05426 0.05622 Eigenvalues --- 0.05674 0.05708 0.05962 0.06424 0.06636 Eigenvalues --- 0.07345 0.07952 0.08296 0.09240 0.12521 Eigenvalues --- 0.14648 0.15331 0.15782 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16081 0.16168 0.16782 0.17124 Eigenvalues --- 0.17370 0.19420 0.20419 0.22007 0.22241 Eigenvalues --- 0.22638 0.22770 0.23371 0.23877 0.24072 Eigenvalues --- 0.24554 0.24574 0.24809 0.24992 0.25072 Eigenvalues --- 0.25132 0.25316 0.25862 0.26276 0.27641 Eigenvalues --- 0.27724 0.28900 0.29667 0.30758 0.31732 Eigenvalues --- 0.32923 0.33114 0.34226 0.34448 0.34455 Eigenvalues --- 0.34550 0.34650 0.34751 0.34826 0.35341 Eigenvalues --- 0.35345 0.35354 0.35460 0.35472 0.35533 Eigenvalues --- 0.35675 0.35897 0.35946 0.36040 0.36208 Eigenvalues --- 0.37001 0.41193 0.41634 0.42445 0.42811 Eigenvalues --- 0.43371 0.44706 0.44786 0.45360 0.46063 Eigenvalues --- 0.46462 0.47004 0.47158 0.47454 0.47664 Eigenvalues --- 0.48167 0.49094 0.49626 0.51243 0.52304 Eigenvalues --- 0.53217 0.53713 0.54873 0.56266 0.60617 Eigenvalues --- 0.64802 0.67089 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.53734035D-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= 1.69875179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 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2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 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-0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.310308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958765 1.771969 3 9 0 -6.963782 -0.889621 -1.441931 4 8 0 -0.771347 0.245914 -1.229451 5 7 0 -2.101969 1.983030 0.745699 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372882 8 7 0 -3.686373 3.488527 0.624275 9 7 0 8.584636 0.992326 -1.721469 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548625 -0.906783 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391412 -2.121648 21 6 0 -3.218928 2.462675 1.314808 22 6 0 2.395879 -1.261425 2.404873 23 6 0 -5.668769 -0.737684 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579434 -0.398386 26 6 0 5.127245 -0.656779 1.224528 27 6 0 3.959574 -0.086090 -0.813447 28 6 0 6.326042 -0.253782 0.657967 29 6 0 5.153743 0.318137 -1.390286 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579642 0.653816 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293427 1.048740 1.149657 34 1 0 -1.717345 0.385042 1.985321 35 1 0 -0.124130 -2.144603 -1.658512 36 1 0 -1.791735 -2.677203 -1.356488 37 1 0 -0.434534 -3.527914 -0.590878 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690566 0.027770 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104448 -0.247469 -3.140511 42 1 0 -3.640794 2.041827 2.216521 43 1 0 3.077527 -1.238503 3.243619 44 1 0 -2.874537 4.321613 -1.181336 45 1 0 5.129668 -1.051990 2.235710 46 1 0 3.029793 -0.028337 -1.369643 47 1 0 7.251797 -0.321668 1.220375 48 1 0 5.173433 0.698141 -2.406806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881577 4.569558 6.350371 2.794802 1.350379 8 N 7.089615 4.594897 5.846263 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468087 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021852 5.085915 6.193114 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710993 27 C 4.964232 7.993886 10.970887 4.760766 6.592003 28 C 6.083331 9.967773 13.469718 7.361044 8.720229 29 C 6.283834 9.351898 12.177674 5.927712 7.744653 30 C 6.763164 10.262517 13.379633 7.139473 8.738384 31 C 8.188650 11.647219 14.626434 8.360957 9.972913 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121836 37 H 3.893431 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034581 5.746295 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591287 44 H 7.968118 6.088210 6.629238 4.586616 3.127186 45 H 4.444326 8.696707 12.641319 6.965190 7.982986 46 H 4.883530 7.354178 10.030882 3.813598 5.903834 47 H 6.790837 10.838772 14.473878 8.408010 9.645200 48 H 7.106841 9.817254 12.278597 6.077094 8.032478 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740142 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119676 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269159 12.831146 2.571201 17 C 5.436372 3.613945 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032819 4.720263 14.123172 3.861224 20 C 6.778789 4.599148 4.873434 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504230 22 C 2.313608 6.414441 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754728 4.038000 26 C 3.732182 7.880327 9.758265 4.832391 6.767391 27 C 2.822393 6.432191 8.561860 4.835151 5.497379 28 C 4.866612 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441860 9.605076 3.512157 6.788262 30 C 5.059976 8.535943 10.622202 2.592457 7.869072 31 C 6.455178 9.663377 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330946 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282492 7.045058 9.256721 2.813202 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260154 6.373504 7.828250 10.151662 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929021 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236977 14.979463 4.725561 41 H 7.516982 5.197803 5.490193 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901784 43 H 3.356844 7.249096 8.657721 7.743188 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873143 45 H 4.091333 8.317819 10.046671 5.636958 7.075454 46 H 2.442586 5.653267 7.839064 5.658782 4.695866 47 H 5.834819 9.696394 11.598124 3.486759 8.845931 48 H 4.840887 7.556570 9.770868 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151215 6.637906 8.276405 6.579982 4.721817 27 C 5.188904 5.691300 6.947879 5.362868 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968498 29 C 6.549919 6.958961 8.211048 6.628853 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339366 6.839657 8.562710 6.878846 4.850319 46 H 4.528528 5.065609 6.081784 4.610941 3.695192 47 H 8.283084 8.673912 10.361685 8.623985 6.869059 48 H 7.013779 7.379108 8.447623 6.965353 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257722 5.179113 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272511 10.047957 3.777795 11.631091 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448030 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813004 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598906 7.064414 3.955756 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629229 7.980421 5.938689 5.163159 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242446 6.469274 2.659850 8.498594 7.836124 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962367 0.000000 26 C 8.910541 3.036309 11.050024 1.402751 9.138060 27 C 7.909270 3.766183 9.655547 1.402996 7.705287 28 C 9.945704 4.417375 12.136949 2.424393 9.959431 29 C 9.056389 4.950157 10.877012 2.424381 8.658279 30 C 10.014960 5.216377 12.062682 2.800118 9.744619 31 C 11.244029 6.622180 13.321775 4.229539 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155370 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965823 5.804169 4.341031 6.371067 6.410204 37 H 6.875437 4.703481 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200832 3.377343 7.303193 4.142000 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189711 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779869 8.548412 1.081036 45 H 9.104943 2.747013 11.315090 2.163251 9.557813 46 H 7.242785 4.021110 8.730734 2.146168 6.928730 47 H 10.835015 5.085874 13.139144 3.409993 10.907959 48 H 9.348567 5.891261 11.011169 3.410030 8.717527 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819713 6.764295 6.054481 6.927087 34 H 6.965100 6.346848 8.177166 7.655785 8.485120 35 H 6.172721 4.650618 7.109571 5.830349 6.966611 36 H 7.656111 6.331375 8.708002 7.563918 8.671663 37 H 6.517093 5.586042 7.614784 6.830812 7.755656 38 H 6.852670 5.113910 7.689463 6.183311 7.402095 39 H 8.698085 6.868169 9.566560 7.931480 9.229651 40 H 11.132541 10.166391 12.354935 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726096 42 H 9.227407 8.454249 10.345855 9.660436 10.545996 43 H 2.935383 4.308811 4.267098 5.311015 5.297212 44 H 9.726309 8.140532 10.438770 8.973558 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870787 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823681 4.719347 3.650930 2.549127 6.701418 43 H 6.632343 5.176370 4.580338 5.216322 5.924738 44 H 11.079102 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916294 7.000668 6.630321 46 H 4.602419 5.546952 4.307059 5.827692 3.809102 47 H 2.670549 8.961734 7.668991 9.029401 8.124985 48 H 2.672845 8.031252 6.531302 8.177508 6.058490 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084248 8.241197 3.660988 4.503364 6.693392 45 H 7.965615 6.714174 7.399053 9.219555 11.192508 46 H 5.501254 4.985486 4.180610 5.836427 9.387935 47 H 9.694031 8.522930 8.729799 10.630685 13.272391 48 H 7.810869 7.253028 6.257811 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588276 9.300165 2.293894 10.228348 0.000000 46 H 8.327657 7.851298 4.769588 7.336118 4.296035 47 H 13.103421 11.190485 4.728491 11.396092 2.463271 48 H 10.347335 10.043467 6.330144 8.910731 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838362136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294752968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1511 414. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000000613 -0.000000407 2 9 0.000000094 -0.000000043 0.000000159 3 9 -0.000000175 0.000000877 0.000000512 4 8 -0.000000068 0.000000282 0.000000125 5 7 0.000000274 -0.000000037 0.000000582 6 7 -0.000000037 -0.000000160 -0.000000331 7 7 0.000000216 0.000000248 0.000000651 8 7 0.000000443 0.000000189 0.000000972 9 7 0.000000010 -0.000000405 -0.000000649 10 6 0.000000025 0.000000127 0.000000098 11 6 -0.000000118 0.000000069 -0.000000182 12 6 0.000000220 -0.000000102 0.000000301 13 6 -0.000000062 0.000000341 0.000000224 14 6 -0.000000284 0.000000197 -0.000000399 15 6 -0.000000080 -0.000000254 -0.000000287 16 6 -0.000000057 0.000000227 0.000000270 17 6 -0.000000210 0.000000629 0.000000252 18 6 0.000000086 -0.000000466 -0.000000413 19 6 -0.000000036 0.000000417 0.000000332 20 6 -0.000000237 0.000000805 0.000000406 21 6 0.000000303 0.000000080 0.000000797 22 6 0.000000116 -0.000000655 -0.000000484 23 6 -0.000000176 0.000000694 0.000000389 24 6 -0.000000051 -0.000000440 -0.000000520 25 6 0.000000207 0.000000336 0.000001014 26 6 0.000000117 -0.000000677 -0.000000604 27 6 -0.000000002 -0.000000189 -0.000000423 28 6 0.000000095 -0.000000613 -0.000000778 29 6 0.000000036 -0.000000226 -0.000000321 30 6 0.000000041 -0.000000404 -0.000000620 31 6 -0.000000390 -0.000000566 -0.000000416 32 1 -0.000000059 -0.000000060 -0.000000234 33 1 0.000000209 -0.000000212 0.000000243 34 1 0.000000222 -0.000000250 0.000000250 35 1 -0.000000328 0.000000319 -0.000000390 36 1 -0.000000355 0.000000405 -0.000000327 37 1 -0.000000357 0.000000139 -0.000000613 38 1 -0.000000019 0.000000328 0.000000335 39 1 -0.000000213 0.000000707 0.000000274 40 1 -0.000000001 0.000000329 0.000000345 41 1 -0.000000306 0.000001032 0.000000454 42 1 0.000000395 -0.000000132 0.000000759 43 1 0.000000214 -0.000000898 -0.000000500 44 1 0.000000294 0.000000445 0.000001114 45 1 0.000000125 -0.000000862 -0.000000645 46 1 -0.000000112 -0.000000045 -0.000000275 47 1 0.000000052 -0.000000861 -0.000000736 48 1 -0.000000170 -0.000000053 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000416 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 0.000000041 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 57 DE= 6.73D-11 DEPred=-5.31D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00345 0.00375 0.00542 0.00577 Eigenvalues --- 0.00846 0.01001 0.01327 0.01419 0.01512 Eigenvalues --- 0.01816 0.01877 0.01893 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02215 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02490 0.02507 0.02566 0.02798 0.03973 Eigenvalues --- 0.04239 0.04878 0.05097 0.05428 0.05624 Eigenvalues --- 0.05675 0.05708 0.05969 0.06440 0.06657 Eigenvalues --- 0.07348 0.07959 0.08307 0.09241 0.12539 Eigenvalues --- 0.14654 0.15390 0.15800 0.15932 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16081 0.16168 0.16793 0.17128 Eigenvalues --- 0.17375 0.19419 0.20455 0.22025 0.22267 Eigenvalues --- 0.22677 0.22814 0.23381 0.23884 0.24088 Eigenvalues --- 0.24552 0.24575 0.24807 0.24993 0.25077 Eigenvalues --- 0.25134 0.25319 0.25865 0.26273 0.27644 Eigenvalues --- 0.27735 0.28911 0.29668 0.30766 0.31733 Eigenvalues --- 0.32935 0.33124 0.34231 0.34449 0.34456 Eigenvalues --- 0.34551 0.34656 0.34756 0.34827 0.35340 Eigenvalues --- 0.35350 0.35359 0.35460 0.35473 0.35534 Eigenvalues --- 0.35677 0.35897 0.35944 0.36049 0.36212 Eigenvalues --- 0.37012 0.41250 0.41649 0.42472 0.42809 Eigenvalues --- 0.43374 0.44754 0.44799 0.45360 0.46108 Eigenvalues --- 0.46463 0.47005 0.47166 0.47451 0.47663 Eigenvalues --- 0.48158 0.49116 0.49627 0.51303 0.52318 Eigenvalues --- 0.53236 0.53718 0.54896 0.56280 0.60635 Eigenvalues --- 0.64857 0.67117 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.95669180D-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: 0.34076 0.65924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 -0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 -0.00000 0.00000 0.00000 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-3.13815 D115 3.13985 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.183034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671834 2.621706 2 9 0 -3.554166 -0.958771 1.771967 3 9 0 -6.963782 -0.889616 -1.441933 4 8 0 -0.771347 0.245917 -1.229450 5 7 0 -2.101969 1.983028 0.745704 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827010 2.687797 -0.372875 8 7 0 -3.686372 3.488527 0.624286 9 7 0 8.584637 0.992321 -1.721472 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349061 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548622 -0.906789 15 6 0 0.480110 -1.430931 0.907697 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391406 -2.121649 21 6 0 -3.218927 2.462673 1.314816 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579436 -0.398376 26 6 0 5.127242 -0.656754 1.224537 27 6 0 3.959578 -0.086116 -0.813457 28 6 0 6.326038 -0.253757 0.657975 29 6 0 5.153747 0.318109 -1.390297 30 6 0 6.345017 0.238212 -0.655520 31 6 0 7.579642 0.653812 -1.243928 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048736 1.149660 34 1 0 -1.717346 0.385036 1.985322 35 1 0 -0.124129 -2.144599 -1.658517 36 1 0 -1.791734 -2.677200 -1.356494 37 1 0 -0.434534 -3.527912 -0.590885 38 1 0 -0.965736 1.199987 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104448 -0.247460 -3.140512 42 1 0 -3.640792 2.041823 2.216528 43 1 0 3.077526 -1.238509 3.243619 44 1 0 -2.874536 4.321617 -1.181324 45 1 0 5.129662 -1.051942 2.235727 46 1 0 3.029800 -0.028381 -1.369660 47 1 0 7.251790 -0.321623 1.220391 48 1 0 5.173440 0.698093 -2.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781291 15.664392 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554350 25 C 7.021850 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710980 27 C 4.964233 7.993891 10.970889 4.760772 6.592018 28 C 6.083332 9.967770 13.469716 7.361041 8.720219 29 C 6.283835 9.351902 12.177675 5.927716 7.744667 30 C 6.763165 10.262518 13.379633 7.139474 8.738386 31 C 8.188650 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034585 5.746298 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591286 44 H 7.968117 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965185 7.982963 46 H 4.883531 7.354186 10.030884 3.813609 5.903862 47 H 6.790837 10.838767 14.473876 8.408005 9.645183 48 H 7.106843 9.817260 12.278599 6.077101 8.032501 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634648 12.740145 0.000000 10 C 3.179293 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119678 11.709762 1.531703 14 C 3.005867 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269162 12.831147 2.571201 17 C 5.436372 3.613944 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123172 3.861225 20 C 6.778789 4.599147 4.873437 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276200 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754731 4.038001 26 C 3.732184 7.880314 9.758250 4.832391 6.767388 27 C 2.822390 6.432208 8.561877 4.835151 5.497383 28 C 4.866613 8.728550 10.688975 3.509380 7.856295 29 C 4.206437 7.441876 9.605092 3.512157 6.788266 30 C 5.059975 8.535945 10.622204 2.592457 7.869073 31 C 6.455178 9.663380 11.766431 1.163035 9.183523 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211967 9.330949 2.162198 34 H 3.973513 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045060 9.256718 2.813202 36 H 4.037639 5.454534 6.747543 11.012160 2.760225 37 H 3.260154 6.373504 7.828251 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979463 4.725561 41 H 7.516983 5.197802 5.490195 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886831 3.901785 43 H 3.356844 7.249094 8.657718 7.743191 5.761915 44 H 7.130104 2.102444 2.147869 11.945234 4.873143 45 H 4.091337 8.317796 10.046644 5.636958 7.075448 46 H 2.442582 5.653300 7.839096 5.658782 4.695875 47 H 5.834821 9.696376 11.598102 3.486759 8.845926 48 H 4.840884 7.556597 9.770896 3.491782 7.107907 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579990 4.721818 27 C 5.188902 5.691312 6.947882 5.362858 4.108235 28 C 7.339020 7.754982 9.366535 7.651551 5.968499 29 C 6.549917 6.958972 8.211050 6.628844 5.493888 30 C 7.514188 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839641 8.562706 6.878860 4.850322 46 H 4.528524 5.065631 6.081791 4.610922 3.695189 47 H 8.283087 8.673900 10.361681 8.623994 6.869060 48 H 7.013775 7.379126 8.447627 6.965338 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750253 26 C 9.090145 9.070490 2.508881 10.458049 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340707 8.603734 3.756219 10.622171 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272066 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242452 6.469279 2.659850 8.498599 7.836127 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962367 0.000000 26 C 8.910527 3.036308 11.050022 1.402751 9.138045 27 C 7.909286 3.766185 9.655549 1.402996 7.705304 28 C 9.945692 4.417375 12.136947 2.424393 9.959418 29 C 9.056404 4.950160 10.877014 2.424381 8.658296 30 C 10.014962 5.216379 12.062682 2.800118 9.744620 31 C 11.244031 6.622182 13.321775 4.229539 10.822228 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371066 6.410206 37 H 6.875438 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883919 4.799565 8.189710 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473987 5.779869 8.548411 1.081036 45 H 9.104918 2.747011 11.315088 2.163252 9.557787 46 H 7.242814 4.021113 8.730737 2.146168 6.928764 47 H 10.834996 5.085873 13.139142 3.409993 10.907937 48 H 9.348592 5.891264 11.011171 3.410030 8.717557 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683129 4.819728 6.764286 6.054495 6.927089 34 H 6.965092 6.346859 8.177160 7.655795 8.485122 35 H 6.172728 4.650607 7.109576 5.830338 6.966609 36 H 7.656118 6.331366 8.708007 7.563910 8.671661 37 H 6.517105 5.586029 7.614793 6.830799 7.755654 38 H 6.852663 5.113920 7.689457 6.183320 7.402095 39 H 8.698084 6.868170 9.566558 7.931482 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227393 8.454263 10.345844 9.660450 10.545997 43 H 2.935381 4.308815 4.267097 5.311020 5.297214 44 H 9.726294 8.140550 10.438757 8.973576 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823683 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580336 5.216321 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916273 7.000652 6.630336 46 H 4.602419 5.546948 4.307087 5.827711 3.809079 47 H 2.670549 8.961736 7.668976 9.029390 8.124994 48 H 2.672845 8.031249 6.531322 8.177523 6.058473 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198413 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965629 6.714197 7.399041 9.219554 11.192505 46 H 5.501237 4.985461 4.180631 5.836431 9.387940 47 H 9.694040 8.522944 8.729789 10.630682 13.272387 48 H 7.810855 7.253008 6.257826 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300141 2.293886 10.228322 0.000000 46 H 8.327659 7.851324 4.769594 7.336153 4.296035 47 H 13.103419 11.190466 4.728489 11.396069 2.463270 48 H 10.347335 10.043490 6.330149 8.910763 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837373789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293764813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1601 752. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000117 -0.000000576 -0.000000378 2 9 0.000000090 -0.000000036 0.000000153 3 9 -0.000000225 0.000000867 0.000000497 4 8 -0.000000091 0.000000308 0.000000129 5 7 0.000000274 0.000000059 0.000000529 6 7 -0.000000019 -0.000000191 -0.000000332 7 7 0.000000167 0.000000197 0.000000767 8 7 0.000000327 0.000000248 0.000001009 9 7 -0.000000049 -0.000000428 -0.000000620 10 6 -0.000000029 0.000000145 0.000000122 11 6 -0.000000107 0.000000014 -0.000000204 12 6 0.000000178 -0.000000056 0.000000303 13 6 -0.000000089 0.000000325 0.000000197 14 6 -0.000000303 0.000000228 -0.000000396 15 6 -0.000000052 -0.000000233 -0.000000294 16 6 0.000000016 0.000000242 0.000000233 17 6 -0.000000160 0.000000622 0.000000317 18 6 0.000000039 -0.000000450 -0.000000404 19 6 -0.000000046 0.000000412 0.000000348 20 6 -0.000000214 0.000000810 0.000000380 21 6 0.000000414 -0.000000053 0.000000804 22 6 0.000000134 -0.000000668 -0.000000498 23 6 -0.000000153 0.000000700 0.000000407 24 6 -0.000000021 -0.000000456 -0.000000471 25 6 0.000000341 0.000000285 0.000000926 26 6 0.000000063 -0.000000696 -0.000000613 27 6 -0.000000071 -0.000000204 -0.000000362 28 6 0.000000053 -0.000000709 -0.000000602 29 6 -0.000000141 -0.000000193 -0.000000432 30 6 -0.000000043 -0.000000451 -0.000000525 31 6 -0.000000019 -0.000000429 -0.000000599 32 1 -0.000000060 -0.000000076 -0.000000230 33 1 0.000000192 -0.000000213 0.000000239 34 1 0.000000237 -0.000000237 0.000000241 35 1 -0.000000330 0.000000315 -0.000000388 36 1 -0.000000349 0.000000402 -0.000000327 37 1 -0.000000351 0.000000134 -0.000000617 38 1 -0.000000001 0.000000305 0.000000325 39 1 -0.000000232 0.000000700 0.000000275 40 1 -0.000000008 0.000000328 0.000000354 41 1 -0.000000311 0.000001030 0.000000446 42 1 0.000000385 -0.000000116 0.000000760 43 1 0.000000205 -0.000000899 -0.000000520 44 1 0.000000269 0.000000473 0.000001102 45 1 0.000000135 -0.000000890 -0.000000679 46 1 -0.000000113 -0.000000010 -0.000000279 47 1 0.000000101 -0.000000882 -0.000000744 48 1 -0.000000150 0.000000002 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 58 DE= -6.46D-11 DEPred=-1.18D-11 R= 5.46D+00 Trust test= 5.46D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00323 0.00364 0.00541 0.00559 Eigenvalues --- 0.00836 0.01000 0.01298 0.01419 0.01513 Eigenvalues --- 0.01816 0.01875 0.01896 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02488 0.02506 0.02562 0.02798 0.03973 Eigenvalues --- 0.04238 0.04876 0.05091 0.05429 0.05622 Eigenvalues --- 0.05675 0.05708 0.05964 0.06431 0.06639 Eigenvalues --- 0.07347 0.07955 0.08300 0.09238 0.12515 Eigenvalues --- 0.14648 0.15351 0.15780 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16081 0.16167 0.16774 0.17125 Eigenvalues --- 0.17384 0.19433 0.20418 0.22007 0.22242 Eigenvalues --- 0.22652 0.22769 0.23368 0.23876 0.24070 Eigenvalues --- 0.24556 0.24570 0.24807 0.24992 0.25073 Eigenvalues --- 0.25131 0.25316 0.25863 0.26284 0.27642 Eigenvalues --- 0.27715 0.28896 0.29668 0.30766 0.31733 Eigenvalues --- 0.32928 0.33114 0.34227 0.34449 0.34457 Eigenvalues --- 0.34550 0.34650 0.34756 0.34826 0.35341 Eigenvalues --- 0.35349 0.35353 0.35460 0.35472 0.35534 Eigenvalues --- 0.35682 0.35897 0.35949 0.36052 0.36204 Eigenvalues --- 0.37003 0.41182 0.41638 0.42455 0.42817 Eigenvalues --- 0.43360 0.44712 0.44790 0.45366 0.46096 Eigenvalues --- 0.46463 0.46998 0.47149 0.47440 0.47666 Eigenvalues --- 0.48166 0.49114 0.49623 0.51250 0.52332 Eigenvalues --- 0.53218 0.53718 0.54880 0.56270 0.60619 Eigenvalues --- 0.64789 0.67126 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.81107404D-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= 1.62920052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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-1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 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3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95723 0.00000 0.00000 0.00002 0.00002 -2.95721 D90 0.18735 0.00000 0.00000 0.00002 0.00002 0.18737 D91 0.20195 0.00000 0.00000 0.00002 0.00002 0.20197 D92 -2.93665 0.00000 0.00000 0.00002 0.00002 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? 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=-1.591572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671832 2.621708 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963782 -0.889620 -1.441931 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101969 1.983030 0.745700 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687796 -0.372881 8 7 0 -3.686372 3.488527 0.624276 9 7 0 8.584636 0.992326 -1.721470 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290949 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906784 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934682 0.187754 20 6 0 -4.761709 -0.391411 -2.121648 21 6 0 -3.218927 2.462675 1.314809 22 6 0 2.395879 -1.261426 2.404872 23 6 0 -5.668769 -0.737683 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398385 26 6 0 5.127245 -0.656775 1.224530 27 6 0 3.959574 -0.086094 -0.813448 28 6 0 6.326041 -0.253778 0.657968 29 6 0 5.153743 0.318133 -1.390288 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653816 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293427 1.048739 1.149658 34 1 0 -1.717346 0.385041 1.985321 35 1 0 -0.124130 -2.144602 -1.658513 36 1 0 -1.791735 -2.677203 -1.356488 37 1 0 -0.434534 -3.527914 -0.590878 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690566 0.027772 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104448 -0.247467 -3.140511 42 1 0 -3.640793 2.041827 2.216521 43 1 0 3.077527 -1.238505 3.243619 44 1 0 -2.874535 4.321614 -1.181335 45 1 0 5.129667 -1.051982 2.235713 46 1 0 3.029794 -0.028344 -1.369646 47 1 0 7.251796 -0.321660 1.220378 48 1 0 5.173433 0.698134 -2.406809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350372 2.794802 1.350379 8 N 7.089616 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021852 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452151 7.710991 27 C 4.964232 7.993887 10.970887 4.760767 6.592004 28 C 6.083332 9.967772 13.469717 7.361043 8.720227 29 C 6.283834 9.351898 12.177674 5.927712 7.744655 30 C 6.763164 10.262517 13.379633 7.139473 8.738383 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034583 5.746296 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591288 44 H 7.968119 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965189 7.982982 46 H 4.883530 7.354179 10.030882 3.813600 5.903838 47 H 6.790837 10.838771 14.473877 8.408009 9.645197 48 H 7.106842 9.817254 12.278597 6.077095 8.032480 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071056 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720265 14.123172 3.861224 20 C 6.778789 4.599148 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504230 22 C 2.313607 6.414441 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038000 26 C 3.732183 7.880324 9.758262 4.832391 6.767391 27 C 2.822392 6.432193 8.561862 4.835151 5.497379 28 C 4.866612 8.728558 10.688985 3.509380 7.856297 29 C 4.206439 7.441862 9.605077 3.512157 6.788262 30 C 5.059976 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330946 2.162198 34 H 3.973513 3.297852 3.919329 10.965397 2.202718 35 H 2.756945 5.282492 7.045059 9.256721 2.813202 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260154 6.373504 7.828250 10.151661 3.496611 38 H 3.737461 1.954486 4.043846 9.561802 1.929021 39 H 5.191933 3.529781 4.784934 11.344979 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490193 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901784 43 H 3.356844 7.249096 8.657721 7.743188 5.761916 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091333 8.317815 10.046667 5.636958 7.075453 46 H 2.442585 5.653272 7.839069 5.658782 4.695867 47 H 5.834819 9.696390 11.598120 3.486759 8.845930 48 H 4.840886 7.556573 9.770871 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637905 8.276405 6.579983 4.721817 27 C 5.188904 5.691302 6.947879 5.362866 4.108237 28 C 7.339019 7.754988 9.366536 7.651546 5.968498 29 C 6.549918 6.958963 8.211048 6.628852 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839655 8.562709 6.878848 4.850320 46 H 4.528527 5.065612 6.081785 4.610938 3.695191 47 H 8.283085 8.673910 10.361684 8.623986 6.869059 48 H 7.013778 7.379111 8.447623 6.965351 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272511 10.047956 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233683 9.480852 2.741199 10.605517 10.828771 46 H 7.242446 6.469275 2.659850 8.498595 7.836124 47 H 11.216988 11.087234 4.657331 12.584798 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962366 0.000000 26 C 8.910539 3.036308 11.050023 1.402751 9.138057 27 C 7.909272 3.766183 9.655548 1.402996 7.705289 28 C 9.945701 4.417375 12.136948 2.424393 9.959428 29 C 9.056391 4.950158 10.877012 2.424381 8.658280 30 C 10.014960 5.216377 12.062681 2.800118 9.744618 31 C 11.244028 6.622180 13.321775 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200833 3.377343 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189711 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779870 8.548411 1.081036 45 H 9.104939 2.747013 11.315089 2.163252 9.557808 46 H 7.242789 4.021110 8.730734 2.146168 6.928734 47 H 10.835012 5.085874 13.139144 3.409993 10.907954 48 H 9.348570 5.891261 11.011169 3.410030 8.717530 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683139 4.819715 6.764293 6.054483 6.927087 34 H 6.965099 6.346850 8.177165 7.655787 8.485120 35 H 6.172722 4.650616 7.109572 5.830347 6.966610 36 H 7.656113 6.331374 8.708003 7.563917 8.671663 37 H 6.517095 5.586040 7.614786 6.830810 7.755656 38 H 6.852669 5.113911 7.689462 6.183312 7.402094 39 H 8.698085 6.868169 9.566559 7.931480 9.229651 40 H 11.132541 10.166392 12.354935 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227405 8.454251 10.345853 9.660438 10.545996 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726306 8.140534 10.438767 8.973560 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176300 5.531637 42 H 11.823681 4.719347 3.650929 2.549127 6.701418 43 H 6.632343 5.176370 4.580338 5.216323 5.924738 44 H 11.079100 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848543 5.916291 7.000666 6.630324 46 H 4.602419 5.546951 4.307063 5.827695 3.809098 47 H 2.670549 8.961734 7.668988 9.029400 8.124986 48 H 2.672845 8.031251 6.531305 8.177510 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965617 6.714178 7.399051 9.219555 11.192508 46 H 5.501252 4.985482 4.180613 5.836427 9.387935 47 H 9.694032 8.522932 8.729797 10.630684 13.272390 48 H 7.810867 7.253025 6.257813 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300162 2.293893 10.228343 0.000000 46 H 8.327657 7.851302 4.769589 7.336123 4.296035 47 H 13.103420 11.190481 4.728491 11.396087 2.463271 48 H 10.347334 10.043470 6.330145 8.910735 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838146042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294536931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000595 -0.000000377 2 9 0.000000100 -0.000000045 0.000000179 3 9 -0.000000150 0.000000879 0.000000518 4 8 -0.000000063 0.000000243 0.000000128 5 7 0.000000257 -0.000000063 0.000000669 6 7 -0.000000062 -0.000000176 -0.000000333 7 7 0.000000276 0.000000266 0.000000552 8 7 0.000000507 0.000000102 0.000000984 9 7 -0.000000062 -0.000000432 -0.000000615 10 6 0.000000037 0.000000117 0.000000083 11 6 -0.000000109 0.000000052 -0.000000202 12 6 0.000000211 -0.000000145 0.000000281 13 6 -0.000000033 0.000000357 0.000000241 14 6 -0.000000282 0.000000210 -0.000000398 15 6 -0.000000020 -0.000000238 -0.000000315 16 6 -0.000000087 0.000000226 0.000000280 17 6 -0.000000231 0.000000630 0.000000221 18 6 0.000000029 -0.000000455 -0.000000455 19 6 -0.000000046 0.000000419 0.000000314 20 6 -0.000000249 0.000000800 0.000000415 21 6 0.000000215 0.000000172 0.000000774 22 6 0.000000130 -0.000000676 -0.000000444 23 6 -0.000000182 0.000000693 0.000000391 24 6 -0.000000009 -0.000000446 -0.000000481 25 6 0.000000131 0.000000381 0.000001065 26 6 0.000000058 -0.000000691 -0.000000591 27 6 -0.000000069 -0.000000212 -0.000000388 28 6 0.000000062 -0.000000687 -0.000000607 29 6 -0.000000108 -0.000000211 -0.000000416 30 6 -0.000000038 -0.000000435 -0.000000568 31 6 -0.000000029 -0.000000438 -0.000000589 32 1 -0.000000073 -0.000000067 -0.000000225 33 1 0.000000241 -0.000000198 0.000000242 34 1 0.000000217 -0.000000252 0.000000260 35 1 -0.000000332 0.000000318 -0.000000384 36 1 -0.000000361 0.000000404 -0.000000329 37 1 -0.000000357 0.000000142 -0.000000612 38 1 -0.000000029 0.000000352 0.000000345 39 1 -0.000000203 0.000000710 0.000000267 40 1 0.000000005 0.000000331 0.000000343 41 1 -0.000000303 0.000001032 0.000000456 42 1 0.000000418 -0.000000127 0.000000734 43 1 0.000000215 -0.000000899 -0.000000499 44 1 0.000000304 0.000000432 0.000001115 45 1 0.000000132 -0.000000868 -0.000000665 46 1 -0.000000118 -0.000000032 -0.000000281 47 1 0.000000109 -0.000000864 -0.000000731 48 1 -0.000000149 -0.000000019 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000027 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 59 DE= 3.73D-11 DEPred=-1.59D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00337 0.00370 0.00543 0.00576 Eigenvalues --- 0.00847 0.01001 0.01318 0.01416 0.01512 Eigenvalues --- 0.01816 0.01876 0.01893 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02177 Eigenvalues --- 0.02180 0.02196 0.02206 0.02215 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02423 Eigenvalues --- 0.02489 0.02507 0.02560 0.02798 0.03973 Eigenvalues --- 0.04238 0.04875 0.05089 0.05426 0.05623 Eigenvalues --- 0.05674 0.05707 0.05969 0.06436 0.06649 Eigenvalues --- 0.07346 0.07962 0.08303 0.09240 0.12533 Eigenvalues --- 0.14656 0.15343 0.15792 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16082 0.16168 0.16791 0.17127 Eigenvalues --- 0.17373 0.19417 0.20432 0.22013 0.22257 Eigenvalues --- 0.22660 0.22794 0.23378 0.23872 0.24079 Eigenvalues --- 0.24552 0.24559 0.24804 0.24993 0.25078 Eigenvalues --- 0.25132 0.25320 0.25864 0.26285 0.27644 Eigenvalues --- 0.27726 0.28912 0.29668 0.30773 0.31746 Eigenvalues --- 0.32910 0.33113 0.34229 0.34449 0.34456 Eigenvalues --- 0.34549 0.34653 0.34756 0.34826 0.35338 Eigenvalues --- 0.35344 0.35353 0.35460 0.35473 0.35533 Eigenvalues --- 0.35680 0.35897 0.35949 0.36050 0.36207 Eigenvalues --- 0.37004 0.41166 0.41630 0.42450 0.42814 Eigenvalues --- 0.43398 0.44722 0.44808 0.45359 0.46059 Eigenvalues --- 0.46467 0.47012 0.47144 0.47446 0.47666 Eigenvalues --- 0.48147 0.49113 0.49625 0.51293 0.52321 Eigenvalues --- 0.53231 0.53715 0.54879 0.56275 0.60634 Eigenvalues --- 0.64820 0.67142 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.24030497D-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= 1.37933162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.966383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671844 2.621701 2 9 0 -3.554165 -0.958779 1.771963 3 9 0 -6.963783 -0.889607 -1.441935 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101968 1.983025 0.745712 6 7 0 1.547138 -1.082996 0.259972 7 7 0 -1.827008 2.687797 -0.372866 8 7 0 -3.686369 3.488526 0.624300 9 7 0 8.584636 0.992318 -1.721476 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879068 -1.600218 0.290941 12 6 0 -1.349060 0.787607 1.042884 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548621 -0.906797 15 6 0 0.480110 -1.430936 0.907693 16 6 0 -3.931949 -0.771252 0.483794 17 6 0 -3.423573 -0.236783 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934682 0.187749 20 6 0 -4.761710 -0.391395 -2.121649 21 6 0 -3.218924 2.462669 1.314826 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737674 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398362 26 6 0 5.127235 -0.656714 1.224551 27 6 0 3.959583 -0.086154 -0.813471 28 6 0 6.326032 -0.253718 0.657988 29 6 0 5.153752 0.318070 -1.390313 30 6 0 6.345016 0.238211 -0.655522 31 6 0 7.579641 0.653810 -1.243931 32 1 0 -1.545338 -2.022946 1.050761 33 1 0 -0.293427 1.048730 1.149665 34 1 0 -1.717346 0.385028 1.985323 35 1 0 -0.124128 -2.144596 -1.658523 36 1 0 -1.791734 -2.677196 -1.356503 37 1 0 -0.434535 -3.527912 -0.590896 38 1 0 -0.965736 1.199990 -1.302734 39 1 0 -2.690566 0.027789 -2.526458 40 1 0 -5.988685 -1.203351 0.958380 41 1 0 -5.104449 -0.247444 -3.140511 42 1 0 -3.640790 2.041817 2.216537 43 1 0 3.077523 -1.238520 3.243617 44 1 0 -2.874533 4.321622 -1.181307 45 1 0 5.129652 -1.051869 2.235754 46 1 0 3.029810 -0.028448 -1.369685 47 1 0 7.251779 -0.321553 1.220415 48 1 0 5.173449 0.698024 -2.406851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998683 3.437481 6.055993 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059374 4.790867 7 N 5.881575 4.569560 6.350369 2.794802 1.350379 8 N 7.089612 4.594903 5.846266 4.737957 2.188973 9 N 9.349293 12.781291 15.664390 9.398596 11.012358 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813388 12 C 3.595794 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402102 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619404 3.615024 2.749907 3.607566 18 C 2.538547 6.235587 9.933946 4.302822 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575353 21 C 5.875429 3.468093 5.732491 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788775 23 C 7.489450 3.597265 1.340750 4.996214 4.862261 24 C 3.978297 7.599002 11.068319 5.074720 6.554346 25 C 7.021849 5.085919 6.193114 3.992477 2.086161 26 C 4.709569 8.703885 12.383744 6.452141 7.710959 27 C 4.964235 7.993895 10.970890 4.760778 6.592037 28 C 6.083332 9.967765 13.469714 7.361035 8.720200 29 C 6.283837 9.351906 12.177676 5.927720 7.744685 30 C 6.763166 10.262517 13.379632 7.139472 8.738385 31 C 8.188652 11.647219 14.626433 8.360956 9.972916 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993952 6.957211 2.513477 5.170053 36 H 4.824479 3.980757 5.472921 3.098700 5.121837 37 H 3.893431 4.681414 7.093377 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857005 40 H 6.952594 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200172 2.598972 4.761444 5.393757 42 H 5.761689 3.034588 5.746298 4.830504 2.129497 43 H 2.451892 6.798773 11.086206 6.084873 6.591283 44 H 7.968115 6.088213 6.629238 4.586617 3.127186 45 H 4.444326 8.696692 12.641317 6.965176 7.982927 46 H 4.883533 7.354196 10.030888 3.813624 5.903903 47 H 6.790837 10.838759 14.473873 8.407996 9.645154 48 H 7.106845 9.817267 12.278601 6.077110 8.032532 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634648 12.740145 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556886 12 C 3.535544 2.417335 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269164 12.831146 2.571201 17 C 5.436373 3.613943 4.437415 12.071055 2.543257 18 C 1.375043 5.963229 7.761822 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873437 13.423850 3.838359 21 C 6.033226 2.199185 1.322011 12.276201 3.504232 22 C 2.313607 6.414436 7.919991 7.772185 4.748263 23 C 7.356621 5.202484 4.986715 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466034 25 C 6.412108 1.323882 1.352939 11.754731 4.038002 26 C 3.732187 7.880292 9.758224 4.832391 6.767381 27 C 2.822387 6.432230 8.561899 4.835151 5.497389 28 C 4.866615 8.728530 10.688952 3.509380 7.856289 29 C 4.206434 7.441896 9.605113 3.512157 6.788270 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455177 9.663380 11.766431 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926733 2.142093 33 H 2.953556 2.712289 4.211967 9.330950 2.162198 34 H 3.973511 3.297852 3.919329 10.965400 2.202718 35 H 2.756946 5.282494 7.045063 9.256714 2.813203 36 H 4.037640 5.454534 6.747544 11.012157 2.760224 37 H 3.260156 6.373504 7.828252 10.151657 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191934 3.529779 4.784935 11.344977 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516984 5.197800 5.490194 13.818166 4.710258 42 H 6.364527 3.226779 2.151805 12.886832 3.901786 43 H 3.356844 7.249092 8.657714 7.743196 5.761915 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091343 8.317759 10.046601 5.636957 7.075439 46 H 2.442574 5.653346 7.839141 5.658782 4.695888 47 H 5.834824 9.696345 11.598066 3.486759 8.845918 48 H 4.840879 7.556633 9.770934 3.491783 7.107915 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481199 17 C 3.548294 3.643926 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801093 2.439602 4.668656 6.142820 21 C 4.798991 2.525110 3.396481 5.990206 5.385979 22 C 3.912637 4.480861 6.144152 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151220 6.637881 8.276398 6.580002 4.721821 27 C 5.188898 5.691327 6.947886 5.362844 4.108233 28 C 7.339022 7.754968 9.366530 7.651560 5.968500 29 C 6.549913 6.958985 8.211053 6.628832 5.493886 30 C 7.514187 7.898432 9.341686 7.676710 6.294983 31 C 8.887421 9.217870 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608806 5.716212 3.426368 5.364927 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342570 7.142229 5.831398 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339377 6.839613 8.562700 6.878883 4.850328 46 H 4.528517 5.065662 6.081799 4.610895 3.695185 47 H 8.283090 8.673879 10.361675 8.624009 6.869063 48 H 7.013770 7.379148 8.447633 6.965317 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105998 6.802412 4.128209 4.726016 22 C 6.631153 7.236338 1.373161 7.992095 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102868 7.257717 5.179115 4.750253 26 C 9.090141 9.070487 2.508881 10.458045 10.443116 27 C 8.026739 7.446679 2.476205 9.327948 8.824140 28 C 10.272505 10.047952 3.777796 11.631085 11.431682 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173432 4.657468 4.199275 5.170900 35 H 4.579858 3.813008 4.066255 5.604466 4.979494 36 H 3.405854 2.965029 5.338907 4.190254 3.825061 37 H 4.581052 4.600171 4.332203 5.546784 5.559261 38 H 3.984458 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064408 3.955762 5.098709 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461507 4.629230 7.980417 5.938691 5.163159 45 H 9.233673 9.480847 2.741201 10.605510 10.828768 46 H 7.242460 6.469285 2.659850 8.498606 7.836132 47 H 11.216979 11.087228 4.657331 12.584791 12.469891 48 H 9.665551 8.670947 4.626316 10.889436 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713792 8.820787 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638326 5.231827 7.962363 0.000000 26 C 8.910504 3.036306 11.050020 1.402751 9.138020 27 C 7.909306 3.766189 9.655552 1.402996 7.705327 28 C 9.945671 4.417375 12.136945 2.424393 9.959396 29 C 9.056422 4.950163 10.877015 2.424381 8.658317 30 C 10.014961 5.216381 12.062681 2.800119 9.744619 31 C 11.244031 6.622184 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760951 6.105836 4.568848 3.887185 34 H 2.649698 4.450332 5.155368 5.915378 4.131559 35 H 6.296464 4.862258 5.744745 4.853031 6.445236 36 H 5.965826 5.804170 4.341034 6.371067 6.410207 37 H 6.875439 4.703484 5.955921 5.380502 7.494789 38 H 3.677341 5.577218 5.089498 5.509242 3.140627 39 H 4.578566 7.200832 3.377344 7.303193 4.141999 40 H 4.608507 8.508618 2.163202 9.947130 5.903386 41 H 5.545263 9.382660 2.145224 9.744564 5.239337 42 H 1.080819 6.883914 4.799566 8.189707 3.146438 43 H 7.554091 1.081048 9.791564 2.946812 8.431129 44 H 3.131292 8.473983 5.779869 8.548407 1.081036 45 H 9.104878 2.747006 11.315086 2.163252 9.557745 46 H 7.242854 4.021117 8.730742 2.146167 6.928811 47 H 10.834963 5.085872 13.139138 3.409993 10.907902 48 H 9.348625 5.891268 11.011174 3.410030 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813225 6.126230 8.077308 7.504466 8.383432 33 H 5.683108 4.819747 6.764270 6.054511 6.927089 34 H 6.965077 6.346872 8.177147 7.655807 8.485122 35 H 6.172740 4.650591 7.109585 5.830324 6.966606 36 H 7.656129 6.331353 8.708016 7.563897 8.671659 37 H 6.517124 5.586011 7.614809 6.830783 7.755654 38 H 6.852650 5.113933 7.689445 6.183331 7.402094 39 H 8.698082 6.868173 9.566555 7.931483 9.229650 40 H 11.132536 10.166397 12.354930 11.488472 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227370 8.454282 10.345824 9.660467 10.545996 43 H 2.935378 4.308822 4.267097 5.311026 5.297219 44 H 9.726268 8.140574 10.438733 8.973599 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318473 0.000000 34 H 9.845522 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255809 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279434 4.505827 4.629357 3.472632 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778100 6.575075 6.176299 5.531643 42 H 11.823683 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580333 5.216319 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848554 5.916239 7.000626 6.630358 46 H 4.602419 5.546942 4.307126 5.827738 3.809046 47 H 2.670549 8.961740 7.668951 9.029371 8.125009 48 H 2.672845 8.031243 6.531350 8.177544 6.058449 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081175 4.634554 2.417974 0.000000 40 H 5.014509 6.217107 6.009884 4.953523 0.000000 41 H 4.478891 6.250608 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239774 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349849 44 H 7.084251 8.241199 3.660989 4.503363 6.693395 45 H 7.965650 6.714232 7.399021 9.219552 11.192500 46 H 5.501211 4.985423 4.180661 5.836436 9.387946 47 H 9.694054 8.522969 8.729772 10.630679 13.272382 48 H 7.810833 7.252980 6.257846 7.893432 11.812420 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448612 4.162932 9.269418 0.000000 45 H 11.588276 9.300102 2.293874 10.228279 0.000000 46 H 8.327662 7.851362 4.769602 7.336202 4.296035 47 H 13.103417 11.190435 4.728486 11.396032 2.463269 48 H 10.347336 10.043521 6.330158 8.910805 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837170831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293562048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000514 -0.000000347 2 9 0.000000101 -0.000000034 0.000000182 3 9 -0.000000237 0.000000861 0.000000486 4 8 -0.000000112 0.000000311 0.000000136 5 7 0.000000261 0.000000083 0.000000542 6 7 -0.000000047 -0.000000253 -0.000000360 7 7 0.000000176 0.000000186 0.000000803 8 7 0.000000297 0.000000250 0.000001055 9 7 -0.000000087 -0.000000449 -0.000000604 10 6 -0.000000071 0.000000201 0.000000120 11 6 -0.000000047 -0.000000135 -0.000000219 12 6 0.000000150 -0.000000055 0.000000285 13 6 -0.000000080 0.000000306 0.000000243 14 6 -0.000000339 0.000000290 -0.000000374 15 6 -0.000000076 -0.000000182 -0.000000308 16 6 0.000000064 0.000000256 0.000000164 17 6 -0.000000140 0.000000615 0.000000324 18 6 0.000000054 -0.000000403 -0.000000355 19 6 -0.000000083 0.000000411 0.000000318 20 6 -0.000000191 0.000000814 0.000000357 21 6 0.000000421 -0.000000037 0.000000770 22 6 0.000000121 -0.000000706 -0.000000497 23 6 -0.000000155 0.000000702 0.000000468 24 6 0.000000019 -0.000000463 -0.000000468 25 6 0.000000391 0.000000228 0.000000895 26 6 0.000000052 -0.000000694 -0.000000621 27 6 -0.000000052 -0.000000198 -0.000000333 28 6 0.000000048 -0.000000709 -0.000000661 29 6 -0.000000127 -0.000000175 -0.000000444 30 6 -0.000000076 -0.000000471 -0.000000487 31 6 0.000000016 -0.000000402 -0.000000614 32 1 -0.000000072 -0.000000100 -0.000000222 33 1 0.000000186 -0.000000194 0.000000238 34 1 0.000000246 -0.000000215 0.000000243 35 1 -0.000000331 0.000000312 -0.000000394 36 1 -0.000000345 0.000000396 -0.000000334 37 1 -0.000000343 0.000000131 -0.000000631 38 1 0.000000012 0.000000307 0.000000310 39 1 -0.000000248 0.000000699 0.000000272 40 1 -0.000000002 0.000000329 0.000000362 41 1 -0.000000307 0.000001030 0.000000441 42 1 0.000000395 -0.000000124 0.000000755 43 1 0.000000209 -0.000000903 -0.000000537 44 1 0.000000254 0.000000488 0.000001095 45 1 0.000000138 -0.000000919 -0.000000678 46 1 -0.000000126 0.000000013 -0.000000291 47 1 0.000000099 -0.000000897 -0.000000739 48 1 -0.000000152 0.000000015 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001095 RMS 0.000000416 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 0.000000035 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 60 DE= -4.32D-11 DEPred=-9.97D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00318 0.00364 0.00539 0.00564 Eigenvalues --- 0.00841 0.01000 0.01298 0.01419 0.01513 Eigenvalues --- 0.01815 0.01874 0.01895 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02177 Eigenvalues --- 0.02179 0.02196 0.02206 0.02215 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02488 0.02507 0.02566 0.02797 0.03973 Eigenvalues --- 0.04238 0.04876 0.05088 0.05428 0.05621 Eigenvalues --- 0.05675 0.05708 0.05965 0.06430 0.06633 Eigenvalues --- 0.07346 0.07955 0.08295 0.09240 0.12518 Eigenvalues --- 0.14650 0.15336 0.15780 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16081 0.16168 0.16771 0.17127 Eigenvalues --- 0.17379 0.19431 0.20420 0.22002 0.22236 Eigenvalues --- 0.22645 0.22763 0.23370 0.23872 0.24069 Eigenvalues --- 0.24556 0.24563 0.24805 0.24992 0.25073 Eigenvalues --- 0.25129 0.25318 0.25862 0.26283 0.27640 Eigenvalues --- 0.27706 0.28898 0.29668 0.30765 0.31727 Eigenvalues --- 0.32917 0.33116 0.34226 0.34448 0.34456 Eigenvalues --- 0.34551 0.34651 0.34753 0.34825 0.35340 Eigenvalues --- 0.35344 0.35353 0.35460 0.35471 0.35533 Eigenvalues --- 0.35682 0.35897 0.35950 0.36049 0.36205 Eigenvalues --- 0.36996 0.41185 0.41635 0.42450 0.42812 Eigenvalues --- 0.43378 0.44693 0.44795 0.45358 0.46071 Eigenvalues --- 0.46464 0.47007 0.47126 0.47442 0.47667 Eigenvalues --- 0.48146 0.49111 0.49623 0.51249 0.52309 Eigenvalues --- 0.53211 0.53705 0.54864 0.56264 0.60601 Eigenvalues --- 0.64799 0.67141 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.87879879D-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= 1.75061580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.939828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671828 2.621710 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245914 -1.229451 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827009 2.687796 -0.372884 8 7 0 -3.686375 3.488526 0.624271 9 7 0 8.584637 0.992326 -1.721469 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787616 1.042879 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906781 15 6 0 0.480110 -1.430928 0.907701 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218929 2.462675 1.314805 22 6 0 2.395880 -1.261424 2.404873 23 6 0 -5.668769 -0.737685 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805270 3.579433 -0.398390 26 6 0 5.127247 -0.656789 1.224525 27 6 0 3.959573 -0.086082 -0.813444 28 6 0 6.326044 -0.253791 0.657964 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345017 0.238214 -0.655518 31 6 0 7.579642 0.653816 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048741 1.149656 34 1 0 -1.717345 0.385044 1.985321 35 1 0 -0.124130 -2.144603 -1.658511 36 1 0 -1.791735 -2.677204 -1.356486 37 1 0 -0.434533 -3.527913 -0.590875 38 1 0 -0.965737 1.199983 -1.302743 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104448 -0.247472 -3.140511 42 1 0 -3.640796 2.041828 2.216518 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874538 4.321611 -1.181340 45 1 0 5.129671 -1.052007 2.235704 46 1 0 3.029791 -0.028322 -1.369638 47 1 0 7.251800 -0.321684 1.220370 48 1 0 5.173430 0.698157 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881577 4.569558 6.350371 2.794802 1.350379 8 N 7.089616 4.594896 5.846260 4.737954 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468086 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050911 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599003 11.068319 5.074721 6.554351 25 C 7.021852 5.085915 6.193113 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.710998 27 C 4.964232 7.993885 10.970887 4.760765 6.591998 28 C 6.083331 9.967774 13.469718 7.361045 8.720233 29 C 6.283833 9.351897 12.177674 5.927711 7.744649 30 C 6.763164 10.262517 13.379633 7.139474 8.738384 31 C 8.188649 11.647219 14.626434 8.360957 9.972914 32 H 2.800028 2.384949 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513474 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893431 4.681418 7.093375 3.842264 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034580 5.746293 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084874 6.591288 44 H 7.968118 6.088209 6.629237 4.586615 3.127187 45 H 4.444326 8.696709 12.641320 6.965192 7.982994 46 H 4.883529 7.354176 10.030881 3.813595 5.903825 47 H 6.790837 10.838774 14.473878 8.408012 9.645207 48 H 7.106841 9.817252 12.278597 6.077092 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634644 12.740143 0.000000 10 C 3.179293 2.946703 4.380057 10.275988 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119675 11.709762 1.531702 14 C 3.005867 5.362142 6.863080 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269158 12.831146 2.571201 17 C 5.436372 3.613946 4.437410 12.071057 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720261 14.123172 3.861224 20 C 6.778789 4.599149 4.873432 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276198 3.504229 22 C 2.313608 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202486 4.986710 14.370200 4.327774 24 C 2.446590 6.672724 8.631303 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754728 4.038000 26 C 3.732182 7.880332 9.758272 4.832391 6.767393 27 C 2.822394 6.432186 8.561855 4.835151 5.497377 28 C 4.866611 8.728565 10.688994 3.509380 7.856299 29 C 4.206440 7.441856 9.605072 3.512157 6.788261 30 C 5.059976 8.535944 10.622203 2.592457 7.869072 31 C 6.455178 9.663377 11.766430 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953559 2.712287 4.211968 9.330946 2.162198 34 H 3.973513 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282491 7.045057 9.256722 2.813202 36 H 4.037639 5.454534 6.747539 11.012163 2.760225 37 H 3.260154 6.373504 7.828249 10.151662 3.496611 38 H 3.737462 1.954486 4.043845 9.561803 1.929021 39 H 5.191932 3.529782 4.784932 11.344980 2.702396 40 H 7.569075 5.850881 5.236975 14.979463 4.725561 41 H 7.516982 5.197804 5.490190 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886830 3.901783 43 H 3.356844 7.249096 8.657723 7.743186 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873142 45 H 4.091331 8.317827 10.046682 5.636958 7.075456 46 H 2.442588 5.653257 7.839055 5.658782 4.695863 47 H 5.834818 9.696401 11.598134 3.486759 8.845933 48 H 4.840888 7.556562 9.770860 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396477 5.990202 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132155 26 C 6.151214 6.637910 8.276406 6.579979 4.721816 27 C 5.188905 5.691297 6.947878 5.362870 4.108237 28 C 7.339018 7.754992 9.366538 7.651543 5.968497 29 C 6.549919 6.958959 8.211047 6.628856 5.493889 30 C 7.514188 7.898431 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700770 6.235149 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796292 7.180837 6.979217 45 H 6.339364 6.839664 8.562711 6.878840 4.850318 46 H 4.528530 5.065602 6.081782 4.610947 3.695193 47 H 8.283083 8.673917 10.361686 8.623981 6.869058 48 H 7.013780 7.379104 8.447621 6.965357 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105995 6.802419 4.128204 4.726013 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579965 4.102867 7.257722 5.179112 4.750252 26 C 9.090149 9.070492 2.508880 10.458052 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340703 8.603732 3.756219 10.622168 9.967674 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598904 7.064415 3.955754 5.098704 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629228 7.980422 5.938688 5.163158 45 H 9.233686 9.480853 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216991 11.087236 4.657331 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807851 2.538195 9.735807 0.000000 25 C 2.086456 7.638334 5.231825 7.962368 0.000000 26 C 8.910548 3.036309 11.050024 1.402751 9.138066 27 C 7.909266 3.766182 9.655547 1.402996 7.705282 28 C 9.945709 4.417375 12.136949 2.424392 9.959437 29 C 9.056386 4.950157 10.877012 2.424381 8.658274 30 C 10.014962 5.216377 12.062682 2.800118 9.744619 31 C 11.244030 6.622180 13.321775 4.229539 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568852 3.887184 34 H 2.649698 4.450337 5.155370 5.915381 4.131559 35 H 6.296460 4.862257 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371066 6.410203 37 H 6.875437 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577222 5.089499 5.509245 3.140624 39 H 4.578564 7.200832 3.377344 7.303193 4.141999 40 H 4.608501 8.508620 2.163202 9.947130 5.903383 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799559 8.189713 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779867 8.548413 1.081036 45 H 9.104953 2.747014 11.315090 2.163251 9.557823 46 H 7.242776 4.021109 8.730732 2.146168 6.928720 47 H 10.835024 5.085874 13.139145 3.409993 10.907967 48 H 9.348560 5.891260 11.011168 3.410030 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683146 4.819709 6.764299 6.054478 6.927087 34 H 6.965104 6.346845 8.177169 7.655783 8.485120 35 H 6.172718 4.650621 7.109568 5.830351 6.966611 36 H 7.656109 6.331378 8.708000 7.563921 8.671663 37 H 6.517088 5.586046 7.614780 6.830815 7.755656 38 H 6.852673 5.113907 7.689466 6.183309 7.402095 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166391 12.354936 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227413 8.454245 10.345861 9.660433 10.545997 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726315 8.140527 10.438776 8.973554 10.097069 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318475 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472625 40 H 13.870787 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823682 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079102 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916302 7.000674 6.630316 46 H 4.602419 5.546954 4.307050 5.827686 3.809109 47 H 2.670549 8.961733 7.668997 9.029406 8.124981 48 H 2.672845 8.031253 6.531296 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499982 5.239771 4.198407 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693392 45 H 7.965610 6.714166 7.399058 9.219556 11.192510 46 H 5.501260 4.985495 4.180604 5.836426 9.387933 47 H 9.694027 8.522924 8.729803 10.630685 13.272392 48 H 7.810873 7.253035 6.257807 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448612 4.162932 9.269423 0.000000 45 H 11.588276 9.300175 2.293897 10.228359 0.000000 46 H 8.327656 7.851290 4.769587 7.336107 4.296034 47 H 13.103421 11.190493 4.728492 11.396101 2.463271 48 H 10.347334 10.043461 6.330142 8.910722 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838776820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295167558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000068 -0.000000661 -0.000000341 2 9 0.000000088 -0.000000037 0.000000127 3 9 -0.000000214 0.000000876 0.000000502 4 8 -0.000000069 0.000000271 0.000000172 5 7 0.000000065 -0.000000014 0.000000703 6 7 -0.000000349 -0.000000220 -0.000000262 7 7 0.000000312 0.000000234 0.000000578 8 7 0.000000462 0.000000056 0.000001114 9 7 -0.000000121 -0.000000450 -0.000000587 10 6 -0.000000016 0.000000108 0.000000057 11 6 -0.000000142 0.000000090 -0.000000129 12 6 0.000000239 -0.000000164 0.000000281 13 6 -0.000000123 0.000000350 0.000000229 14 6 -0.000000249 0.000000212 -0.000000421 15 6 0.000000253 -0.000000159 -0.000000528 16 6 0.000000022 0.000000256 0.000000223 17 6 -0.000000165 0.000000624 0.000000334 18 6 -0.000000121 -0.000000498 -0.000000655 19 6 -0.000000018 0.000000410 0.000000375 20 6 -0.000000200 0.000000817 0.000000376 21 6 0.000000323 0.000000113 0.000000786 22 6 0.000000122 -0.000000679 -0.000000242 23 6 -0.000000190 0.000000682 0.000000397 24 6 0.000000117 -0.000000438 -0.000000420 25 6 0.000000187 0.000000400 0.000000958 26 6 0.000000255 -0.000000658 -0.000000554 27 6 -0.000000094 -0.000000173 -0.000000562 28 6 0.000000052 -0.000000568 -0.000000870 29 6 0.000000232 -0.000000217 -0.000000310 30 6 0.000000108 -0.000000397 -0.000000602 31 6 -0.000000371 -0.000000560 -0.000000433 32 1 -0.000000053 -0.000000051 -0.000000242 33 1 0.000000233 -0.000000201 0.000000253 34 1 0.000000230 -0.000000241 0.000000228 35 1 -0.000000362 0.000000291 -0.000000354 36 1 -0.000000338 0.000000403 -0.000000317 37 1 -0.000000365 0.000000152 -0.000000619 38 1 -0.000000013 0.000000327 0.000000332 39 1 -0.000000229 0.000000706 0.000000275 40 1 -0.000000009 0.000000328 0.000000343 41 1 -0.000000319 0.000001033 0.000000442 42 1 0.000000437 -0.000000097 0.000000671 43 1 0.000000257 -0.000000890 -0.000000440 44 1 0.000000299 0.000000458 0.000001096 45 1 0.000000101 -0.000000848 -0.000000656 46 1 -0.000000151 -0.000000060 -0.000000269 47 1 0.000000021 -0.000000858 -0.000000738 48 1 -0.000000197 -0.000000061 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000067 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 61 DE= 1.46D-11 DEPred=-1.94D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00103 0.00352 0.00387 0.00542 0.00579 Eigenvalues --- 0.00848 0.01002 0.01338 0.01430 0.01512 Eigenvalues --- 0.01816 0.01879 0.01895 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02177 Eigenvalues --- 0.02180 0.02196 0.02206 0.02216 0.02223 Eigenvalues --- 0.02243 0.02251 0.02256 0.02265 0.02423 Eigenvalues --- 0.02492 0.02507 0.02587 0.02799 0.03976 Eigenvalues --- 0.04239 0.04880 0.05098 0.05432 0.05625 Eigenvalues --- 0.05675 0.05709 0.05975 0.06446 0.06666 Eigenvalues --- 0.07356 0.07963 0.08312 0.09243 0.12549 Eigenvalues --- 0.14661 0.15422 0.15808 0.15936 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16026 0.16082 0.16168 0.16798 0.17127 Eigenvalues --- 0.17394 0.19437 0.20486 0.22029 0.22274 Eigenvalues --- 0.22676 0.22834 0.23384 0.23894 0.24104 Eigenvalues --- 0.24552 0.24621 0.24806 0.24997 0.25093 Eigenvalues --- 0.25146 0.25326 0.25867 0.26282 0.27646 Eigenvalues --- 0.27742 0.28929 0.29671 0.30780 0.31738 Eigenvalues --- 0.32927 0.33139 0.34230 0.34448 0.34456 Eigenvalues --- 0.34554 0.34654 0.34757 0.34829 0.35342 Eigenvalues --- 0.35350 0.35371 0.35460 0.35469 0.35534 Eigenvalues --- 0.35683 0.35899 0.35952 0.36041 0.36200 Eigenvalues --- 0.37035 0.41274 0.41715 0.42452 0.42817 Eigenvalues --- 0.43399 0.44753 0.44836 0.45367 0.46117 Eigenvalues --- 0.46460 0.47009 0.47199 0.47463 0.47678 Eigenvalues --- 0.48152 0.49112 0.49646 0.51319 0.52308 Eigenvalues --- 0.53222 0.53717 0.54899 0.56275 0.60612 Eigenvalues --- 0.64794 0.67234 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.14260570D-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: 0.40843 0.59157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 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0.00000 -0.00226 D79 0.00323 -0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 -0.00000 0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D86 -3.12450 0.00000 -0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 -0.00004 -0.00000 -0.00004 -2.95724 D90 0.18738 -0.00000 -0.00004 0.00000 -0.00004 0.18734 D91 0.20198 -0.00000 -0.00004 -0.00000 -0.00004 0.20194 D92 -2.93662 -0.00000 -0.00004 -0.00000 -0.00004 -2.93666 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 -0.00000 0.00000 -0.00000 0.02672 D103 0.00918 0.00000 -0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 -0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 -0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 -0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.010656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621705 2 9 0 -3.554166 -0.958773 1.771966 3 9 0 -6.963782 -0.889615 -1.441935 4 8 0 -0.771346 0.245919 -1.229449 5 7 0 -2.101970 1.983027 0.745707 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372872 8 7 0 -3.686373 3.488527 0.624290 9 7 0 8.584637 0.992318 -1.721474 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787611 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906790 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931950 -0.771251 0.483796 17 6 0 -3.423572 -0.236789 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187750 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218927 2.462672 1.314819 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579436 -0.398371 26 6 0 5.127240 -0.656744 1.224540 27 6 0 3.959580 -0.086125 -0.813461 28 6 0 6.326037 -0.253748 0.657978 29 6 0 5.153749 0.318099 -1.390301 30 6 0 6.345017 0.238211 -0.655521 31 6 0 7.579642 0.653810 -1.243930 32 1 0 -1.545338 -2.022943 1.050767 33 1 0 -0.293428 1.048736 1.149662 34 1 0 -1.717347 0.385034 1.985323 35 1 0 -0.124129 -2.144597 -1.658518 36 1 0 -1.791734 -2.677199 -1.356496 37 1 0 -0.434533 -3.527911 -0.590888 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690565 0.027781 -2.526458 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104447 -0.247456 -3.140512 42 1 0 -3.640793 2.041821 2.216531 43 1 0 3.077525 -1.238510 3.243618 44 1 0 -2.874537 4.321619 -1.181319 45 1 0 5.129660 -1.051924 2.235734 46 1 0 3.029803 -0.028397 -1.369666 47 1 0 7.251788 -0.321607 1.220396 48 1 0 5.173443 0.698075 -2.406832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594900 5.846265 4.737957 2.188973 9 N 9.349291 12.781292 15.664391 9.398597 11.012359 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402100 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990880 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875430 3.468090 5.732491 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554350 25 C 7.021850 5.085917 6.193114 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452146 7.710977 27 C 4.964234 7.993893 10.970889 4.760773 6.592024 28 C 6.083332 9.967770 13.469716 7.361039 8.720216 29 C 6.283835 9.351904 12.177676 5.927717 7.744674 30 C 6.763165 10.262518 13.379633 7.139473 8.738387 31 C 8.188651 11.647220 14.626434 8.360957 9.972918 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034585 5.746298 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088211 6.629238 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965182 7.982956 46 H 4.883532 7.354189 10.030885 3.813613 5.903874 47 H 6.790836 10.838766 14.473875 8.408003 9.645178 48 H 7.106843 9.817263 12.278600 6.077104 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634650 12.740147 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313192 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005867 5.362143 6.863083 10.066798 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269162 12.831147 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123172 3.861225 20 C 6.778789 4.599147 4.873437 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504231 22 C 2.313607 6.414439 7.919994 7.772183 4.748263 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466036 25 C 6.412109 1.323882 1.352939 11.754734 4.038001 26 C 3.732185 7.880310 9.758245 4.832390 6.767386 27 C 2.822390 6.432215 8.561884 4.835151 5.497385 28 C 4.866613 8.728546 10.688971 3.509380 7.856294 29 C 4.206437 7.441883 9.605099 3.512157 6.788268 30 C 5.059975 8.535947 10.622205 2.592457 7.869073 31 C 6.455178 9.663382 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953559 2.712288 4.211967 9.330951 2.162198 34 H 3.973513 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282492 7.045061 9.256717 2.813202 36 H 4.037639 5.454534 6.747543 11.012159 2.760225 37 H 3.260154 6.373504 7.828251 10.151657 3.496611 38 H 3.737462 1.954486 4.043848 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344978 2.702396 40 H 7.569076 5.850880 5.236981 14.979463 4.725561 41 H 7.516983 5.197801 5.490195 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886834 3.901785 43 H 3.356844 7.249094 8.657718 7.743191 5.761915 44 H 7.130105 2.102444 2.147869 11.945237 4.873143 45 H 4.091338 8.317788 10.046635 5.636957 7.075446 46 H 2.442580 5.653313 7.839109 5.658782 4.695879 47 H 5.834821 9.696370 11.598095 3.486759 8.845925 48 H 4.840883 7.556608 9.770908 3.491782 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637894 8.276402 6.579992 4.721819 27 C 5.188901 5.691317 6.947883 5.362854 4.108235 28 C 7.339021 7.754980 9.366534 7.651553 5.968499 29 C 6.549916 6.958977 8.211051 6.628841 5.493887 30 C 7.514188 7.898433 9.341687 7.676711 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235152 5.545710 43 H 4.950125 5.342572 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339372 6.839635 8.562705 6.878866 4.850324 46 H 4.528522 5.065640 6.081793 4.610915 3.695188 47 H 8.283087 8.673896 10.361680 8.623997 6.869061 48 H 7.013774 7.379133 8.447629 6.965333 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.105999 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750253 26 C 9.090145 9.070489 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389085 9.843685 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461505 4.629230 7.980420 5.938690 5.163159 45 H 9.233679 9.480849 2.741200 10.605514 10.828769 46 H 7.242455 6.469280 2.659850 8.498601 7.836128 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670944 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231826 7.962367 0.000000 26 C 8.910523 3.036307 11.050022 1.402751 9.138040 27 C 7.909292 3.766186 9.655550 1.402996 7.705312 28 C 9.945689 4.417375 12.136947 2.424393 9.959415 29 C 9.056410 4.950160 10.877014 2.424381 8.658303 30 C 10.014964 5.216379 12.062682 2.800119 9.744622 31 C 11.244033 6.622182 13.321774 4.229539 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568852 3.887184 34 H 2.649698 4.450335 5.155369 5.915381 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371066 6.410206 37 H 6.875438 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577219 5.089498 5.509244 3.140626 39 H 4.578566 7.200832 3.377344 7.303192 4.142000 40 H 4.608505 8.508620 2.163202 9.947131 5.903385 41 H 5.545264 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799565 8.189711 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779869 8.548412 1.081036 45 H 9.104909 2.747009 11.315088 2.163252 9.557778 46 H 7.242825 4.021114 8.730738 2.146168 6.928777 47 H 10.834990 5.085873 13.139141 3.409993 10.907931 48 H 9.348602 5.891265 11.011172 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504469 8.383432 33 H 5.683125 4.819734 6.764284 6.054501 6.927091 34 H 6.965089 6.346864 8.177158 7.655800 8.485124 35 H 6.172731 4.650602 7.109578 5.830335 6.966608 36 H 7.656121 6.331363 8.708009 7.563906 8.671660 37 H 6.517109 5.586024 7.614796 6.830795 7.755653 38 H 6.852660 5.113924 7.689455 6.183324 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227389 8.454269 10.345841 9.660456 10.545999 43 H 2.935381 4.308817 4.267097 5.311021 5.297215 44 H 9.726289 8.140558 10.438753 8.973584 10.097072 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845523 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255810 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823685 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580335 5.216321 5.924738 44 H 11.079107 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848548 5.916266 7.000647 6.630341 46 H 4.602419 5.546947 4.307098 5.827719 3.809071 47 H 2.670549 8.961737 7.668971 9.029387 8.124997 48 H 2.672844 8.031247 6.531331 8.177530 6.058467 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201184 7.013103 4.499984 5.239774 4.198413 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084250 8.241198 3.660989 4.503364 6.693393 45 H 7.965634 6.714205 7.399036 9.219553 11.192504 46 H 5.501231 4.985451 4.180639 5.836432 9.387942 47 H 9.694043 8.522949 8.729785 10.630681 13.272387 48 H 7.810849 7.253000 6.257832 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425161 7.546608 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300133 2.293883 10.228312 0.000000 46 H 8.327659 7.851335 4.769596 7.336167 4.296035 47 H 13.103418 11.190460 4.728488 11.396062 2.463270 48 H 10.347335 10.043499 6.330151 8.910776 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837093573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293484638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2282 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3436 455. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000000546 -0.000000416 2 9 0.000000104 -0.000000042 0.000000185 3 9 -0.000000191 0.000000871 0.000000506 4 8 -0.000000089 0.000000322 0.000000117 5 7 0.000000359 0.000000064 0.000000408 6 7 0.000000128 -0.000000146 -0.000000396 7 7 0.000000107 0.000000204 0.000000830 8 7 0.000000258 0.000000334 0.000000975 9 7 0.000000037 -0.000000400 -0.000000665 10 6 -0.000000024 0.000000189 0.000000129 11 6 -0.000000092 0.000000006 -0.000000246 12 6 0.000000143 -0.000000033 0.000000303 13 6 -0.000000049 0.000000327 0.000000217 14 6 -0.000000311 0.000000223 -0.000000392 15 6 -0.000000241 -0.000000311 -0.000000165 16 6 -0.000000024 0.000000238 0.000000248 17 6 -0.000000200 0.000000626 0.000000257 18 6 0.000000197 -0.000000451 -0.000000240 19 6 -0.000000075 0.000000413 0.000000313 20 6 -0.000000226 0.000000804 0.000000398 21 6 0.000000432 -0.000000088 0.000000826 22 6 0.000000124 -0.000000652 -0.000000602 23 6 -0.000000149 0.000000699 0.000000408 24 6 -0.000000084 -0.000000452 -0.000000518 25 6 0.000000427 0.000000214 0.000000914 26 6 -0.000000050 -0.000000721 -0.000000607 27 6 -0.000000039 -0.000000224 -0.000000283 28 6 0.000000077 -0.000000726 -0.000000555 29 6 -0.000000226 -0.000000200 -0.000000442 30 6 -0.000000037 -0.000000428 -0.000000579 31 6 -0.000000069 -0.000000447 -0.000000567 32 1 -0.000000070 -0.000000080 -0.000000221 33 1 0.000000201 -0.000000222 0.000000236 34 1 0.000000238 -0.000000251 0.000000255 35 1 -0.000000319 0.000000325 -0.000000398 36 1 -0.000000359 0.000000402 -0.000000329 37 1 -0.000000347 0.000000129 -0.000000613 38 1 -0.000000002 0.000000297 0.000000338 39 1 -0.000000228 0.000000701 0.000000272 40 1 -0.000000000 0.000000331 0.000000355 41 1 -0.000000303 0.000001028 0.000000456 42 1 0.000000359 -0.000000131 0.000000802 43 1 0.000000163 -0.000000897 -0.000000577 44 1 0.000000256 0.000000473 0.000001112 45 1 0.000000149 -0.000000898 -0.000000692 46 1 -0.000000102 0.000000006 -0.000000280 47 1 0.000000128 -0.000000895 -0.000000734 48 1 -0.000000146 0.000000016 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 62 DE= 5.00D-12 DEPred=-3.01D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00170 0.00316 0.00362 0.00541 0.00550 Eigenvalues --- 0.00834 0.00999 0.01283 0.01429 0.01513 Eigenvalues --- 0.01816 0.01873 0.01899 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02216 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02423 Eigenvalues --- 0.02487 0.02507 0.02583 0.02798 0.03972 Eigenvalues --- 0.04238 0.04875 0.05090 0.05432 0.05622 Eigenvalues --- 0.05675 0.05708 0.05967 0.06423 0.06634 Eigenvalues --- 0.07352 0.07958 0.08297 0.09238 0.12505 Eigenvalues --- 0.14648 0.15340 0.15763 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16025 0.16082 0.16167 0.16765 0.17126 Eigenvalues --- 0.17408 0.19468 0.20428 0.21994 0.22222 Eigenvalues --- 0.22624 0.22753 0.23362 0.23879 0.24063 Eigenvalues --- 0.24550 0.24602 0.24802 0.24993 0.25079 Eigenvalues --- 0.25140 0.25316 0.25863 0.26301 0.27641 Eigenvalues --- 0.27705 0.28898 0.29670 0.30767 0.31725 Eigenvalues --- 0.32925 0.33110 0.34225 0.34448 0.34456 Eigenvalues --- 0.34554 0.34652 0.34754 0.34828 0.35341 Eigenvalues --- 0.35350 0.35354 0.35460 0.35472 0.35534 Eigenvalues --- 0.35693 0.35901 0.35953 0.36047 0.36210 Eigenvalues --- 0.37002 0.41183 0.41676 0.42460 0.42814 Eigenvalues --- 0.43362 0.44690 0.44799 0.45365 0.46100 Eigenvalues --- 0.46464 0.46996 0.47186 0.47459 0.47661 Eigenvalues --- 0.48170 0.49094 0.49628 0.51272 0.52348 Eigenvalues --- 0.53185 0.53718 0.54884 0.56273 0.60618 Eigenvalues --- 0.64867 0.67198 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.90424769D-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: 0.67505 0.32495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 -0.00000 0.00000 -0.00000 2.89450 R19 2.89057 0.00000 -0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 0.00000 -0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 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0.00000 1.92844 A55 2.14054 0.00000 -0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 -0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 -0.00000 0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 0.00000 2.11054 A59 2.25042 -0.00000 -0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 -0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 -0.00000 0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 -0.00000 0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 -0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 -0.00000 0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 0.00000 2.07682 A72 2.10687 0.00000 -0.00000 0.00000 -0.00000 2.10687 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.912914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621706 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963782 -0.889617 -1.441932 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101969 1.983028 0.745703 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372877 8 7 0 -3.686372 3.488527 0.624283 9 7 0 8.584636 0.992323 -1.721471 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548623 -0.906788 15 6 0 0.480110 -1.430931 0.907698 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643293 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761709 -0.391407 -2.121648 21 6 0 -3.218927 2.462674 1.314814 22 6 0 2.395879 -1.261428 2.404872 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579435 -0.398378 26 6 0 5.127242 -0.656759 1.224535 27 6 0 3.959577 -0.086110 -0.813455 28 6 0 6.326039 -0.253762 0.657974 29 6 0 5.153746 0.318115 -1.390295 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579641 0.653814 -1.243927 32 1 0 -1.545338 -2.022941 1.050769 33 1 0 -0.293427 1.048737 1.149660 34 1 0 -1.717346 0.385037 1.985322 35 1 0 -0.124129 -2.144600 -1.658516 36 1 0 -1.791734 -2.677201 -1.356492 37 1 0 -0.434534 -3.527913 -0.590884 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690566 0.027777 -2.526459 40 1 0 -5.988685 -1.203348 0.958385 41 1 0 -5.104449 -0.247461 -3.140511 42 1 0 -3.640793 2.041825 2.216526 43 1 0 3.077526 -1.238508 3.243619 44 1 0 -2.874535 4.321616 -1.181327 45 1 0 5.129663 -1.051952 2.235724 46 1 0 3.029799 -0.028372 -1.369656 47 1 0 7.251791 -0.321632 1.220388 48 1 0 5.173438 0.698104 -2.406820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055994 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569560 6.350371 2.794802 1.350379 8 N 7.089615 4.594901 5.846265 4.737956 2.188973 9 N 9.349291 12.781290 15.664392 9.398597 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468090 5.732490 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021851 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703892 12.383745 6.452148 7.710983 27 C 4.964233 7.993889 10.970888 4.760770 6.592014 28 C 6.083332 9.967771 13.469717 7.361041 8.720220 29 C 6.283835 9.351901 12.177675 5.927715 7.744664 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188650 11.647219 14.626434 8.360956 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034585 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629239 4.586616 3.127186 45 H 4.444326 8.696702 12.641319 6.965186 7.982968 46 H 4.883531 7.354184 10.030884 3.813607 5.903856 47 H 6.790837 10.838767 14.473876 8.408006 9.645186 48 H 7.106842 9.817258 12.278599 6.077099 8.032495 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179293 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119678 11.709762 1.531703 14 C 3.005868 5.362143 6.863082 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824709 5.032820 4.720266 14.123172 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414440 7.919996 7.772182 4.748264 23 C 7.356620 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754729 4.038001 26 C 3.732184 7.880316 9.758253 4.832391 6.767388 27 C 2.822391 6.432203 8.561872 4.835151 5.497382 28 C 4.866613 8.728551 10.688977 3.509380 7.856295 29 C 4.206437 7.441872 9.605088 3.512157 6.788265 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455178 9.663378 11.766430 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330948 2.162198 34 H 3.973513 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282492 7.045060 9.256719 2.813202 36 H 4.037639 5.454534 6.747542 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151659 3.496611 38 H 3.737461 1.954486 4.043847 9.561803 1.929021 39 H 5.191933 3.529780 4.784934 11.344979 2.702396 40 H 7.569075 5.850882 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490194 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886830 3.901785 43 H 3.356844 7.249095 8.657719 7.743190 5.761916 44 H 7.130104 2.102444 2.147869 11.945232 4.873143 45 H 4.091336 8.317800 10.046649 5.636958 7.075449 46 H 2.442582 5.653292 7.839089 5.658782 4.695873 47 H 5.834820 9.696379 11.598106 3.486759 8.845927 48 H 4.840884 7.556590 9.770889 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990204 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003258 6.466712 6.132155 26 C 6.151216 6.637899 8.276403 6.579988 4.721818 27 C 5.188902 5.691310 6.947881 5.362860 4.108236 28 C 7.339020 7.754983 9.366535 7.651550 5.968498 29 C 6.549917 6.958969 8.211050 6.628846 5.493888 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887421 9.217869 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700773 6.235152 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339369 6.839644 8.562707 6.878858 4.850322 46 H 4.528525 5.065626 6.081789 4.610926 3.695190 47 H 8.283086 8.673902 10.361682 8.623992 6.869060 48 H 7.013776 7.379121 8.447626 6.965341 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105997 6.802416 4.128208 4.726015 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102868 7.257720 5.179115 4.750253 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272509 10.047956 3.777795 11.631089 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199275 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064413 3.955759 5.098708 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242450 6.469278 2.659850 8.498598 7.836127 47 H 11.216986 11.087233 4.657331 12.584796 12.469895 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910530 3.036308 11.050023 1.402751 9.138048 27 C 7.909282 3.766185 9.655549 1.402996 7.705300 28 C 9.945694 4.417375 12.136948 2.424393 9.959420 29 C 9.056400 4.950159 10.877013 2.424381 8.658291 30 C 10.014961 5.216378 12.062682 2.800118 9.744619 31 C 11.244030 6.622181 13.321775 4.229539 10.822226 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445233 36 H 5.965825 5.804169 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577220 5.089499 5.509244 3.140625 39 H 4.578565 7.200833 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883920 4.799563 8.189710 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473987 5.779870 8.548410 1.081036 45 H 9.104923 2.747011 11.315088 2.163252 9.557792 46 H 7.242807 4.021112 8.730736 2.146168 6.928756 47 H 10.834999 5.085873 13.139142 3.409993 10.907941 48 H 9.348585 5.891263 11.011170 3.410030 8.717549 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683131 4.819724 6.764288 6.054492 6.927088 34 H 6.965093 6.346857 8.177161 7.655793 8.485122 35 H 6.172727 4.650609 7.109575 5.830341 6.966609 36 H 7.656117 6.331368 8.708006 7.563911 8.671662 37 H 6.517102 5.586032 7.614792 6.830802 7.755655 38 H 6.852664 5.113918 7.689458 6.183318 7.402095 39 H 8.698085 6.868170 9.566559 7.931481 9.229651 40 H 11.132539 10.166393 12.354934 11.488468 12.522099 41 H 11.131426 9.359369 12.045106 10.421789 11.726095 42 H 9.227396 8.454260 10.345846 9.660447 10.545996 43 H 2.935382 4.308814 4.267098 5.311019 5.297214 44 H 9.726296 8.140545 10.438758 8.973571 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823682 4.719348 3.650929 2.549127 6.701419 43 H 6.632345 5.176369 4.580336 5.216322 5.924738 44 H 11.079102 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848546 5.916277 7.000655 6.630333 46 H 4.602418 5.546949 4.307081 5.827707 3.809084 47 H 2.670549 8.961736 7.668979 9.029393 8.124992 48 H 2.672844 8.031249 6.531318 8.177520 6.058477 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081173 4.634551 2.417975 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478888 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851318 5.681491 6.554662 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503363 6.693395 45 H 7.965626 6.714192 7.399043 9.219555 11.192506 46 H 5.501241 4.985466 4.180626 5.836430 9.387939 47 H 9.694038 8.522942 8.729791 10.630683 13.272388 48 H 7.810858 7.253012 6.257822 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300146 2.293888 10.228326 0.000000 46 H 8.327659 7.851318 4.769593 7.336145 4.296035 47 H 13.103420 11.190469 4.728490 11.396073 2.463270 48 H 10.347335 10.043484 6.330148 8.910755 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837733288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294124282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3116 2877. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000000576 -0.000000370 2 9 0.000000089 -0.000000037 0.000000162 3 9 -0.000000196 0.000000871 0.000000505 4 8 -0.000000090 0.000000277 0.000000130 5 7 0.000000290 0.000000014 0.000000588 6 7 -0.000000022 -0.000000194 -0.000000323 7 7 0.000000196 0.000000213 0.000000692 8 7 0.000000398 0.000000195 0.000000990 9 7 -0.000000073 -0.000000438 -0.000000610 10 6 0.000000002 0.000000129 0.000000110 11 6 -0.000000103 0.000000018 -0.000000200 12 6 0.000000184 -0.000000087 0.000000297 13 6 -0.000000063 0.000000336 0.000000204 14 6 -0.000000294 0.000000225 -0.000000398 15 6 -0.000000029 -0.000000230 -0.000000302 16 6 -0.000000025 0.000000233 0.000000253 17 6 -0.000000179 0.000000625 0.000000289 18 6 0.000000028 -0.000000428 -0.000000450 19 6 -0.000000037 0.000000414 0.000000342 20 6 -0.000000227 0.000000807 0.000000392 21 6 0.000000335 0.000000027 0.000000786 22 6 0.000000142 -0.000000680 -0.000000496 23 6 -0.000000169 0.000000700 0.000000399 24 6 -0.000000035 -0.000000453 -0.000000477 25 6 0.000000255 0.000000338 0.000000982 26 6 0.000000017 -0.000000701 -0.000000602 27 6 -0.000000096 -0.000000222 -0.000000342 28 6 0.000000051 -0.000000734 -0.000000508 29 6 -0.000000228 -0.000000205 -0.000000469 30 6 -0.000000089 -0.000000461 -0.000000521 31 6 0.000000155 -0.000000371 -0.000000678 32 1 -0.000000064 -0.000000075 -0.000000230 33 1 0.000000211 -0.000000206 0.000000239 34 1 0.000000230 -0.000000240 0.000000250 35 1 -0.000000331 0.000000317 -0.000000387 36 1 -0.000000354 0.000000403 -0.000000328 37 1 -0.000000355 0.000000139 -0.000000615 38 1 -0.000000012 0.000000324 0.000000328 39 1 -0.000000219 0.000000705 0.000000271 40 1 -0.000000005 0.000000329 0.000000348 41 1 -0.000000309 0.000001031 0.000000448 42 1 0.000000398 -0.000000118 0.000000750 43 1 0.000000216 -0.000000901 -0.000000502 44 1 0.000000282 0.000000456 0.000001110 45 1 0.000000138 -0.000000876 -0.000000669 46 1 -0.000000103 -0.000000024 -0.000000281 47 1 0.000000133 -0.000000866 -0.000000732 48 1 -0.000000136 -0.000000002 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000414 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 0.000000022 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 63 DE= 3.82D-11 DEPred=-4.91D-12 R=-7.78D+00 Trust test=-7.78D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00146 0.00332 0.00367 0.00543 0.00578 Eigenvalues --- 0.00851 0.01001 0.01316 0.01417 0.01513 Eigenvalues --- 0.01815 0.01875 0.01894 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02177 Eigenvalues --- 0.02180 0.02196 0.02206 0.02216 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02266 0.02424 Eigenvalues --- 0.02488 0.02508 0.02566 0.02798 0.03972 Eigenvalues --- 0.04236 0.04872 0.05080 0.05422 0.05622 Eigenvalues --- 0.05674 0.05707 0.05970 0.06434 0.06645 Eigenvalues --- 0.07346 0.07973 0.08300 0.09241 0.12525 Eigenvalues --- 0.14654 0.15256 0.15793 0.15934 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16083 0.16167 0.16791 0.17127 Eigenvalues --- 0.17384 0.19428 0.20420 0.22006 0.22255 Eigenvalues --- 0.22645 0.22789 0.23379 0.23853 0.24073 Eigenvalues --- 0.24518 0.24562 0.24799 0.24996 0.25094 Eigenvalues --- 0.25127 0.25324 0.25863 0.26302 0.27646 Eigenvalues --- 0.27732 0.28898 0.29672 0.30765 0.31737 Eigenvalues --- 0.32892 0.33095 0.34230 0.34449 0.34456 Eigenvalues --- 0.34545 0.34654 0.34754 0.34828 0.35326 Eigenvalues --- 0.35344 0.35352 0.35459 0.35471 0.35534 Eigenvalues --- 0.35691 0.35899 0.35950 0.36071 0.36213 Eigenvalues --- 0.36993 0.41139 0.41651 0.42459 0.42819 Eigenvalues --- 0.43390 0.44709 0.44797 0.45349 0.46057 Eigenvalues --- 0.46468 0.47003 0.47135 0.47439 0.47665 Eigenvalues --- 0.48157 0.49120 0.49608 0.51329 0.52375 Eigenvalues --- 0.53236 0.53725 0.54868 0.56277 0.60640 Eigenvalues --- 0.64847 0.67174 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.50107507D-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= 1.46170241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 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0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23550 D65 -2.23422 -0.00000 0.00000 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0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.155797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671838 2.621703 2 9 0 -3.554166 -0.958776 1.771964 3 9 0 -6.963782 -0.889612 -1.441936 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101970 1.983026 0.745709 6 7 0 1.547139 -1.082995 0.259973 7 7 0 -1.827010 2.687797 -0.372869 8 7 0 -3.686371 3.488527 0.624295 9 7 0 8.584637 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787609 1.042884 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430933 0.907695 16 6 0 -3.931950 -0.771252 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980271 1.083769 19 6 0 -5.275576 -0.934683 0.187750 20 6 0 -4.761709 -0.391400 -2.121649 21 6 0 -3.218927 2.462671 1.314822 22 6 0 2.395877 -1.261430 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579437 -0.398367 26 6 0 5.127238 -0.656732 1.224544 27 6 0 3.959581 -0.086137 -0.813465 28 6 0 6.326035 -0.253737 0.657982 29 6 0 5.153750 0.318087 -1.390306 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579643 0.653809 -1.243931 32 1 0 -1.545338 -2.022944 1.050764 33 1 0 -0.293428 1.048734 1.149664 34 1 0 -1.717347 0.385031 1.985323 35 1 0 -0.124128 -2.144596 -1.658520 36 1 0 -1.791734 -2.677197 -1.356499 37 1 0 -0.434533 -3.527911 -0.590891 38 1 0 -0.965736 1.199989 -1.302735 39 1 0 -2.690566 0.027785 -2.526458 40 1 0 -5.988685 -1.203352 0.958381 41 1 0 -5.104448 -0.247451 -3.140512 42 1 0 -3.640792 2.041819 2.216533 43 1 0 3.077524 -1.238513 3.243618 44 1 0 -2.874536 4.321621 -1.181313 45 1 0 5.129656 -1.051901 2.235742 46 1 0 3.029806 -0.028418 -1.369674 47 1 0 7.251784 -0.321586 1.220404 48 1 0 5.173446 0.698053 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998682 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790869 7 N 5.881574 4.569560 6.350370 2.794802 1.350379 8 N 7.089612 4.594902 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402100 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607566 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575353 21 C 5.875429 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050909 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021849 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383744 6.452144 7.710970 27 C 4.964234 7.993894 10.970890 4.760775 6.592030 28 C 6.083332 9.967769 13.469715 7.361038 8.720210 29 C 6.283836 9.351906 12.177676 5.927719 7.744679 30 C 6.763166 10.262519 13.379633 7.139473 8.738388 31 C 8.188652 11.647221 14.626434 8.360957 9.972919 32 H 2.800027 2.384947 6.071041 3.308501 4.055946 33 H 3.263169 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513476 5.170052 36 H 4.824479 3.980756 5.472919 3.098701 5.121837 37 H 3.893432 4.681415 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393757 42 H 5.761689 3.034587 5.746299 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084873 6.591284 44 H 7.968115 6.088213 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965180 7.982945 46 H 4.883532 7.354192 10.030886 3.813618 5.903887 47 H 6.790837 10.838763 14.473874 8.408000 9.645169 48 H 7.106844 9.817265 12.278600 6.077107 8.032521 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269164 12.831147 2.571201 17 C 5.436373 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504231 22 C 2.313607 6.414437 7.919993 7.772184 4.748263 23 C 7.356621 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392573 5.466035 25 C 6.412109 1.323881 1.352939 11.754734 4.038002 26 C 3.732186 7.880303 9.758237 4.832391 6.767385 27 C 2.822388 6.432222 8.561891 4.835151 5.497387 28 C 4.866614 8.728540 10.688964 3.509380 7.856292 29 C 4.206435 7.441889 9.605106 3.512157 6.788269 30 C 5.059975 8.535947 10.622205 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953558 2.712289 4.211967 9.330952 2.162198 34 H 3.973513 3.297852 3.919329 10.965402 2.202718 35 H 2.756945 5.282493 7.045062 9.256716 2.813203 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260155 6.373504 7.828252 10.151656 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529779 4.784936 11.344978 2.702396 40 H 7.569076 5.850881 5.236983 14.979463 4.725561 41 H 7.516984 5.197801 5.490195 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886834 3.901786 43 H 3.356844 7.249093 8.657716 7.743193 5.761915 44 H 7.130104 2.102444 2.147869 11.945237 4.873144 45 H 4.091340 8.317776 10.046621 5.636958 7.075443 46 H 2.442578 5.653327 7.839123 5.658782 4.695883 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556619 9.770920 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728292 4.801093 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579996 4.721819 27 C 5.188900 5.691322 6.947885 5.362850 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549915 6.958981 8.211052 6.628836 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580772 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979217 45 H 6.339374 6.839627 8.562703 6.878872 4.850325 46 H 4.528520 5.065650 6.081796 4.610907 3.695187 47 H 8.283088 8.673890 10.361678 8.624002 6.869062 48 H 7.013772 7.379140 8.447631 6.965326 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128210 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579969 4.102869 7.257719 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170900 35 H 4.579857 3.813006 4.066254 5.604464 4.979492 36 H 3.405853 2.965028 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332201 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064411 3.955762 5.098710 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461507 4.629230 7.980418 5.938692 5.163160 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242457 6.469282 2.659850 8.498603 7.836130 47 H 11.216982 11.087230 4.657331 12.584794 12.469892 48 H 9.665549 8.670946 4.626316 10.889435 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231827 7.962366 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138032 27 C 7.909299 3.766187 9.655551 1.402996 7.705319 28 C 9.945683 4.417375 12.136946 2.424393 9.959408 29 C 9.056416 4.950161 10.877015 2.424381 8.658310 30 C 10.014964 5.216380 12.062682 2.800119 9.744622 31 C 11.244034 6.622183 13.321775 4.229540 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760952 6.105836 4.568851 3.887184 34 H 2.649698 4.450334 5.155368 5.915381 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703483 5.955920 5.380500 7.494788 38 H 3.677341 5.577219 5.089498 5.509243 3.140626 39 H 4.578566 7.200832 3.377344 7.303192 4.142000 40 H 4.608507 8.508619 2.163202 9.947130 5.903387 41 H 5.545264 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799566 8.189710 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431130 44 H 3.131292 8.473984 5.779870 8.548410 1.081036 45 H 9.104897 2.747008 11.315087 2.163252 9.557765 46 H 7.242838 4.021115 8.730740 2.146168 6.928792 47 H 10.834980 5.085872 13.139140 3.409993 10.907920 48 H 9.348613 5.891266 11.011173 3.410030 8.717581 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819740 6.764279 6.054506 6.927091 34 H 6.965085 6.346868 8.177155 7.655804 8.485124 35 H 6.172734 4.650597 7.109581 5.830330 6.966607 36 H 7.656124 6.331359 8.708011 7.563902 8.671660 37 H 6.517114 5.586018 7.614801 6.830789 7.755653 38 H 6.852656 5.113928 7.689451 6.183327 7.402096 39 H 8.698083 6.868171 9.566556 7.931482 9.229650 40 H 11.132538 10.166397 12.354932 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227382 8.454275 10.345835 9.660462 10.545999 43 H 2.935380 4.308819 4.267097 5.311023 5.297217 44 H 9.726280 8.140565 10.438745 8.973591 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318473 0.000000 34 H 9.845524 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898481 4.857326 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856727 5.778100 6.575075 6.176299 5.531640 42 H 11.823686 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580334 5.216320 5.924738 44 H 11.079106 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916255 7.000639 6.630348 46 H 4.602419 5.546945 4.307111 5.827728 3.809060 47 H 2.670549 8.961738 7.668964 9.029382 8.125002 48 H 2.672845 8.031246 6.531340 8.177537 6.058459 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634552 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503364 6.693395 45 H 7.965640 6.714215 7.399030 9.219552 11.192503 46 H 5.501222 4.985439 4.180649 5.836434 9.387944 47 H 9.694047 8.522957 8.729781 10.630680 13.272385 48 H 7.810842 7.252991 6.257838 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425161 7.546606 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588276 9.300121 2.293880 10.228299 0.000000 46 H 8.327660 7.851347 4.769598 7.336182 4.296035 47 H 13.103418 11.190451 4.728488 11.396050 2.463270 48 H 10.347335 10.043509 6.330154 8.910789 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836656667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293047820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000000550 -0.000000377 2 9 0.000000104 -0.000000036 0.000000175 3 9 -0.000000216 0.000000866 0.000000497 4 8 -0.000000085 0.000000297 0.000000138 5 7 0.000000220 0.000000071 0.000000576 6 7 -0.000000105 -0.000000229 -0.000000370 7 7 0.000000223 0.000000216 0.000000726 8 7 0.000000341 0.000000187 0.000001071 9 7 -0.000000086 -0.000000447 -0.000000603 10 6 -0.000000055 0.000000165 0.000000114 11 6 -0.000000075 -0.000000042 -0.000000231 12 6 0.000000153 -0.000000090 0.000000278 13 6 -0.000000078 0.000000330 0.000000227 14 6 -0.000000313 0.000000258 -0.000000394 15 6 -0.000000034 -0.000000201 -0.000000304 16 6 0.000000022 0.000000251 0.000000208 17 6 -0.000000161 0.000000619 0.000000305 18 6 0.000000013 -0.000000452 -0.000000389 19 6 -0.000000072 0.000000412 0.000000323 20 6 -0.000000215 0.000000807 0.000000376 21 6 0.000000378 -0.000000006 0.000000788 22 6 0.000000121 -0.000000694 -0.000000405 23 6 -0.000000153 0.000000699 0.000000434 24 6 0.000000062 -0.000000455 -0.000000460 25 6 0.000000343 0.000000262 0.000000913 26 6 0.000000129 -0.000000681 -0.000000608 27 6 -0.000000039 -0.000000180 -0.000000410 28 6 0.000000045 -0.000000665 -0.000000754 29 6 0.000000016 -0.000000181 -0.000000378 30 6 -0.000000007 -0.000000440 -0.000000536 31 6 -0.000000180 -0.000000474 -0.000000524 32 1 -0.000000072 -0.000000091 -0.000000218 33 1 0.000000214 -0.000000195 0.000000237 34 1 0.000000239 -0.000000228 0.000000242 35 1 -0.000000337 0.000000310 -0.000000380 36 1 -0.000000347 0.000000399 -0.000000328 37 1 -0.000000349 0.000000136 -0.000000623 38 1 0.000000003 0.000000316 0.000000328 39 1 -0.000000237 0.000000699 0.000000272 40 1 -0.000000001 0.000000331 0.000000355 41 1 -0.000000308 0.000001029 0.000000445 42 1 0.000000403 -0.000000106 0.000000733 43 1 0.000000208 -0.000000895 -0.000000530 44 1 0.000000264 0.000000477 0.000001098 45 1 0.000000131 -0.000000916 -0.000000684 46 1 -0.000000146 0.000000012 -0.000000284 47 1 0.000000071 -0.000000904 -0.000000751 48 1 -0.000000169 0.000000010 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000035 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 64 DE= -5.46D-12 DEPred=-2.16D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00186 0.00315 0.00363 0.00539 0.00564 Eigenvalues --- 0.00844 0.01000 0.01301 0.01421 0.01513 Eigenvalues --- 0.01815 0.01874 0.01895 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02179 0.02196 0.02206 0.02216 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02487 0.02507 0.02574 0.02798 0.03974 Eigenvalues --- 0.04237 0.04874 0.05085 0.05428 0.05621 Eigenvalues --- 0.05674 0.05708 0.05967 0.06426 0.06628 Eigenvalues --- 0.07345 0.07957 0.08290 0.09240 0.12518 Eigenvalues --- 0.14647 0.15302 0.15783 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16025 0.16081 0.16169 0.16778 0.17126 Eigenvalues --- 0.17391 0.19442 0.20425 0.21998 0.22237 Eigenvalues --- 0.22641 0.22764 0.23372 0.23866 0.24066 Eigenvalues --- 0.24547 0.24563 0.24804 0.24993 0.25080 Eigenvalues --- 0.25127 0.25319 0.25861 0.26292 0.27638 Eigenvalues --- 0.27709 0.28894 0.29669 0.30764 0.31722 Eigenvalues --- 0.32911 0.33119 0.34223 0.34448 0.34455 Eigenvalues --- 0.34548 0.34650 0.34750 0.34824 0.35340 Eigenvalues --- 0.35344 0.35353 0.35460 0.35471 0.35534 Eigenvalues --- 0.35690 0.35899 0.35952 0.36057 0.36201 Eigenvalues --- 0.37006 0.41203 0.41671 0.42448 0.42813 Eigenvalues --- 0.43376 0.44688 0.44789 0.45359 0.46072 Eigenvalues --- 0.46464 0.47002 0.47132 0.47441 0.47667 Eigenvalues --- 0.48149 0.49107 0.49629 0.51263 0.52325 Eigenvalues --- 0.53216 0.53712 0.54857 0.56251 0.60584 Eigenvalues --- 0.64811 0.67212 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.71380215D-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= 1.85909216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27256 D15 -0.20216 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 0.00000 0.00000 1.24069 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00006 0.00006 -2.95719 D90 0.18733 0.00000 0.00000 0.00006 0.00006 0.18739 D91 0.20193 0.00000 0.00000 0.00006 0.00006 0.20199 D92 -2.93668 0.00000 0.00000 0.00006 0.00006 -2.93661 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.740809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671828 2.621711 2 9 0 -3.554165 -0.958760 1.771972 3 9 0 -6.963782 -0.889623 -1.441928 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983032 0.745694 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827007 2.687795 -0.372888 8 7 0 -3.686374 3.488526 0.624265 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290953 12 6 0 -1.349059 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906779 15 6 0 0.480110 -1.430929 0.907703 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761709 -0.391416 -2.121647 21 6 0 -3.218928 2.462677 1.314801 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579432 -0.398395 26 6 0 5.127248 -0.656800 1.224521 27 6 0 3.959571 -0.086070 -0.813439 28 6 0 6.326045 -0.253801 0.657961 29 6 0 5.153739 0.318159 -1.390278 30 6 0 6.345016 0.238216 -0.655516 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048742 1.149654 34 1 0 -1.717344 0.385046 1.985320 35 1 0 -0.124130 -2.144606 -1.658509 36 1 0 -1.791735 -2.677206 -1.356483 37 1 0 -0.434534 -3.527915 -0.590871 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690566 0.027765 -2.526459 40 1 0 -5.988685 -1.203342 0.958391 41 1 0 -5.104448 -0.247476 -3.140510 42 1 0 -3.640795 2.041830 2.216514 43 1 0 3.077529 -1.238500 3.243620 44 1 0 -2.874536 4.321610 -1.181347 45 1 0 5.129674 -1.052028 2.235696 46 1 0 3.029787 -0.028302 -1.369630 47 1 0 7.251802 -0.321703 1.220363 48 1 0 5.173426 0.698179 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790868 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594896 5.846260 4.737953 2.188973 9 N 9.349289 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468086 5.732486 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554350 25 C 7.021854 5.085914 6.193113 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452154 7.711002 27 C 4.964231 7.993883 10.970886 4.760762 6.591990 28 C 6.083331 9.967775 13.469718 7.361046 8.720236 29 C 6.283833 9.351895 12.177673 5.927708 7.744641 30 C 6.763163 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121836 37 H 3.893430 4.681418 7.093374 3.842264 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034578 5.746291 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968120 6.088209 6.629238 4.586615 3.127186 45 H 4.444326 8.696712 12.641320 6.965195 7.983003 46 H 4.883529 7.354172 10.030879 3.813589 5.903810 47 H 6.790837 10.838775 14.473879 8.408014 9.645213 48 H 7.106840 9.817248 12.278596 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634640 12.740138 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535545 2.417334 3.596274 10.313185 1.549554 13 C 4.624162 3.312941 4.119674 11.709761 1.531702 14 C 3.005867 5.362142 6.863079 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269157 12.831145 2.571201 17 C 5.436371 3.613946 4.437409 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824708 5.032820 4.720260 14.123171 3.861224 20 C 6.778788 4.599150 4.873431 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504228 22 C 2.313608 6.414443 7.920001 7.772180 4.748265 23 C 7.356619 5.202487 4.986709 14.370199 4.327774 24 C 2.446590 6.672722 8.631301 5.392571 5.466035 25 C 6.412108 1.323881 1.352939 11.754723 4.038000 26 C 3.732181 7.880336 9.758277 4.832391 6.767394 27 C 2.822395 6.432176 8.561846 4.835151 5.497375 28 C 4.866611 8.728568 10.688998 3.509380 7.856300 29 C 4.206440 7.441846 9.605062 3.512157 6.788259 30 C 5.059976 8.535940 10.622200 2.592457 7.869071 31 C 6.455178 9.663373 11.766426 1.163035 9.183521 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756945 5.282491 7.045056 9.256724 2.813202 36 H 4.037639 5.454534 6.747538 11.012165 2.760225 37 H 3.260154 6.373504 7.828248 10.151664 3.496611 38 H 3.737461 1.954486 4.043845 9.561801 1.929022 39 H 5.191932 3.529783 4.784931 11.344980 2.702396 40 H 7.569075 5.850882 5.236975 14.979462 4.725561 41 H 7.516982 5.197805 5.490190 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901782 43 H 3.356844 7.249097 8.657724 7.743185 5.761917 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091330 8.317836 10.046693 5.636958 7.075458 46 H 2.442590 5.653241 7.839038 5.658782 4.695858 47 H 5.834818 9.696407 11.598141 3.486759 8.845935 48 H 4.840889 7.556547 9.770844 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396476 5.990202 5.385979 22 C 3.912638 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569038 3.462953 4.003256 6.466710 6.132154 26 C 6.151213 6.637913 8.276407 6.579976 4.721816 27 C 5.188906 5.691291 6.947876 5.362875 4.108238 28 C 7.339018 7.754994 9.366538 7.651541 5.968497 29 C 6.549920 6.958952 8.211045 6.628860 5.493890 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700769 6.235149 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420090 4.445600 4.796292 7.180837 6.979217 45 H 6.339362 6.839670 8.562713 6.878834 4.850317 46 H 4.528532 5.065591 6.081779 4.610956 3.695194 47 H 8.283082 8.673921 10.361688 8.623977 6.869058 48 H 7.013782 7.379094 8.447619 6.965365 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105994 6.802418 4.128203 4.726012 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579965 4.102867 7.257722 5.179112 4.750252 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316695 4.598903 7.064415 3.955752 5.098703 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629228 7.980422 5.938689 5.163158 45 H 9.233687 9.480853 2.741198 10.605519 10.828772 46 H 7.242440 6.469271 2.659850 8.498590 7.836121 47 H 11.216992 11.087237 4.657330 12.584801 12.469897 48 H 9.665536 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713786 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231825 7.962367 0.000000 26 C 8.910553 3.036309 11.050025 1.402751 9.138071 27 C 7.909258 3.766182 9.655546 1.402996 7.705272 28 C 9.945713 4.417375 12.136950 2.424392 9.959440 29 C 9.056377 4.950156 10.877011 2.424381 8.658264 30 C 10.014958 5.216376 12.062681 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822221 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253467 3.760959 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155370 5.915380 4.131559 35 H 6.296459 4.862257 5.744740 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371067 6.410203 37 H 6.875436 4.703479 5.955918 5.380499 7.494785 38 H 3.677339 5.577223 5.089499 5.509244 3.140624 39 H 4.578563 7.200833 3.377344 7.303192 4.141999 40 H 4.608500 8.508620 2.163202 9.947130 5.903383 41 H 5.545260 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883925 4.799558 8.189712 3.146438 43 H 7.554100 1.081048 9.791566 2.946808 8.431136 44 H 3.131292 8.473991 5.779868 8.548411 1.081036 45 H 9.104963 2.747015 11.315091 2.163251 9.557833 46 H 7.242761 4.021108 8.730730 2.146168 6.928702 47 H 10.835030 5.085875 13.139146 3.409993 10.907974 48 H 9.348546 5.891259 11.011166 3.410030 8.717502 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683150 4.819700 6.764302 6.054470 6.927085 34 H 6.965106 6.346839 8.177171 7.655777 8.485118 35 H 6.172715 4.650627 7.109566 5.830357 6.966612 36 H 7.656106 6.331383 8.707998 7.563925 8.671664 37 H 6.517084 5.586053 7.614777 6.830822 7.755657 38 H 6.852676 5.113901 7.689467 6.183304 7.402093 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132543 10.166389 12.354936 11.488464 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227418 8.454237 10.345864 9.660425 10.545994 43 H 2.935385 4.308808 4.267098 5.311012 5.297209 44 H 9.726320 8.140516 10.438779 8.973542 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547377 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472625 40 H 13.870786 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823679 4.719346 3.650930 2.549127 6.701416 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079097 6.855831 4.775705 5.182992 7.043036 45 H 4.584758 6.848539 5.916311 7.000680 6.630310 46 H 4.602419 5.546955 4.307036 5.827676 3.809120 47 H 2.670549 8.961732 7.669002 9.029410 8.124978 48 H 2.672844 8.031255 6.531284 8.177495 6.058503 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417976 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239770 4.198405 43 H 6.851318 5.681490 6.554663 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693392 45 H 7.965604 6.714157 7.399062 9.219557 11.192511 46 H 5.501268 4.985507 4.180593 5.836424 9.387930 47 H 9.694024 8.522918 8.729807 10.630686 13.272393 48 H 7.810881 7.253045 6.257798 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425162 7.546615 0.000000 44 H 5.448613 4.162932 9.269424 0.000000 45 H 11.588276 9.300185 2.293901 10.228369 0.000000 46 H 8.327655 7.851276 4.769584 7.336089 4.296034 47 H 13.103421 11.190500 4.728493 11.396108 2.463272 48 H 10.347334 10.043448 6.330139 8.910704 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839584189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295974860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3482. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000120 -0.000000630 -0.000000365 2 9 0.000000090 -0.000000043 0.000000164 3 9 -0.000000170 0.000000880 0.000000516 4 8 -0.000000069 0.000000275 0.000000143 5 7 0.000000193 -0.000000026 0.000000590 6 7 -0.000000077 -0.000000143 -0.000000338 7 7 0.000000212 0.000000233 0.000000640 8 7 0.000000414 0.000000154 0.000001032 9 7 -0.000000037 -0.000000420 -0.000000628 10 6 0.000000029 0.000000125 0.000000072 11 6 -0.000000168 0.000000101 -0.000000187 12 6 0.000000223 -0.000000110 0.000000316 13 6 -0.000000072 0.000000346 0.000000215 14 6 -0.000000257 0.000000190 -0.000000415 15 6 0.000000032 -0.000000252 -0.000000347 16 6 -0.000000045 0.000000236 0.000000248 17 6 -0.000000208 0.000000628 0.000000274 18 6 0.000000025 -0.000000486 -0.000000467 19 6 -0.000000026 0.000000414 0.000000354 20 6 -0.000000213 0.000000810 0.000000409 21 6 0.000000340 0.000000070 0.000000822 22 6 0.000000125 -0.000000655 -0.000000433 23 6 -0.000000203 0.000000686 0.000000369 24 6 0.000000017 -0.000000444 -0.000000448 25 6 0.000000248 0.000000371 0.000000968 26 6 0.000000039 -0.000000702 -0.000000575 27 6 -0.000000117 -0.000000228 -0.000000394 28 6 0.000000054 -0.000000688 -0.000000569 29 6 -0.000000098 -0.000000211 -0.000000436 30 6 0.000000010 -0.000000419 -0.000000583 31 6 -0.000000056 -0.000000458 -0.000000577 32 1 -0.000000061 -0.000000051 -0.000000232 33 1 0.000000229 -0.000000217 0.000000251 34 1 0.000000227 -0.000000257 0.000000244 35 1 -0.000000339 0.000000312 -0.000000376 36 1 -0.000000353 0.000000407 -0.000000320 37 1 -0.000000360 0.000000141 -0.000000605 38 1 -0.000000023 0.000000327 0.000000335 39 1 -0.000000216 0.000000706 0.000000276 40 1 -0.000000009 0.000000329 0.000000344 41 1 -0.000000312 0.000001031 0.000000451 42 1 0.000000406 -0.000000122 0.000000725 43 1 0.000000197 -0.000000898 -0.000000509 44 1 0.000000293 0.000000456 0.000001102 45 1 0.000000129 -0.000000844 -0.000000688 46 1 -0.000000116 -0.000000041 -0.000000273 47 1 0.000000108 -0.000000860 -0.000000735 48 1 -0.000000156 -0.000000021 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 65 DE= -4.55D-11 DEPred=-1.74D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00340 0.00370 0.00542 0.00579 Eigenvalues --- 0.00852 0.01001 0.01324 0.01424 0.01513 Eigenvalues --- 0.01816 0.01876 0.01895 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02423 Eigenvalues --- 0.02490 0.02507 0.02583 0.02798 0.03972 Eigenvalues --- 0.04238 0.04876 0.05095 0.05427 0.05624 Eigenvalues --- 0.05674 0.05708 0.05971 0.06439 0.06650 Eigenvalues --- 0.07348 0.07965 0.08302 0.09241 0.12539 Eigenvalues --- 0.14651 0.15367 0.15796 0.15933 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16025 0.16083 0.16168 0.16794 0.17124 Eigenvalues --- 0.17392 0.19443 0.20464 0.22019 0.22260 Eigenvalues --- 0.22670 0.22799 0.23380 0.23878 0.24090 Eigenvalues --- 0.24554 0.24585 0.24805 0.24994 0.25086 Eigenvalues --- 0.25132 0.25324 0.25864 0.26287 0.27641 Eigenvalues --- 0.27713 0.28916 0.29670 0.30771 0.31730 Eigenvalues --- 0.32934 0.33114 0.34227 0.34448 0.34455 Eigenvalues --- 0.34551 0.34655 0.34754 0.34826 0.35342 Eigenvalues --- 0.35345 0.35357 0.35460 0.35471 0.35534 Eigenvalues --- 0.35688 0.35899 0.35954 0.36055 0.36201 Eigenvalues --- 0.37008 0.41214 0.41679 0.42450 0.42817 Eigenvalues --- 0.43392 0.44734 0.44813 0.45359 0.46076 Eigenvalues --- 0.46468 0.47012 0.47168 0.47454 0.47665 Eigenvalues --- 0.48162 0.49111 0.49640 0.51321 0.52305 Eigenvalues --- 0.53226 0.53716 0.54888 0.56269 0.60596 Eigenvalues --- 0.64847 0.67208 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=-2.48657653D-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: 0.50460 0.49540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.369992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621707 2 9 0 -3.554165 -0.958767 1.771968 3 9 0 -6.963783 -0.889618 -1.441931 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101968 1.983029 0.745701 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372880 8 7 0 -3.686371 3.488528 0.624280 9 7 0 8.584636 0.992325 -1.721470 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879068 -1.600216 0.290948 12 6 0 -1.349060 0.787613 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906786 15 6 0 0.480110 -1.430931 0.907699 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236794 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761709 -0.391409 -2.121648 21 6 0 -3.218926 2.462675 1.314812 22 6 0 2.395879 -1.261428 2.404872 23 6 0 -5.668769 -0.737682 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398382 26 6 0 5.127243 -0.656767 1.224533 27 6 0 3.959576 -0.086102 -0.813452 28 6 0 6.326040 -0.253769 0.657971 29 6 0 5.153744 0.318124 -1.390291 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653816 -1.243927 32 1 0 -1.545338 -2.022941 1.050770 33 1 0 -0.293427 1.048737 1.149658 34 1 0 -1.717345 0.385039 1.985321 35 1 0 -0.124130 -2.144602 -1.658515 36 1 0 -1.791735 -2.677202 -1.356491 37 1 0 -0.434534 -3.527914 -0.590881 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690566 0.027774 -2.526459 40 1 0 -5.988685 -1.203346 0.958386 41 1 0 -5.104449 -0.247465 -3.140511 42 1 0 -3.640792 2.041826 2.216524 43 1 0 3.077526 -1.238508 3.243619 44 1 0 -2.874535 4.321615 -1.181331 45 1 0 5.129665 -1.051966 2.235719 46 1 0 3.029796 -0.028358 -1.369651 47 1 0 7.251793 -0.321645 1.220383 48 1 0 5.173435 0.698119 -2.406815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594899 5.846265 4.737956 2.188973 9 N 9.349291 12.781290 15.664392 9.398597 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468089 5.732490 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021852 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703892 12.383746 6.452150 7.710986 27 C 4.964233 7.993888 10.970888 4.760768 6.592009 28 C 6.083332 9.967771 13.469717 7.361042 8.720223 29 C 6.283834 9.351899 12.177675 5.927713 7.744658 30 C 6.763164 10.262516 13.379633 7.139473 8.738383 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034583 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696704 12.641319 6.965187 7.982974 46 H 4.883530 7.354181 10.030883 3.813603 5.903846 47 H 6.790837 10.838769 14.473877 8.408007 9.645191 48 H 7.106842 9.817256 12.278598 6.077097 8.032487 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119678 11.709761 1.531703 14 C 3.005868 5.362143 6.863082 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824709 5.032819 4.720265 14.123171 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504230 22 C 2.313607 6.414441 7.919997 7.772182 4.748264 23 C 7.356620 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732183 7.880320 9.758256 4.832391 6.767389 27 C 2.822392 6.432198 8.561866 4.835151 5.497380 28 C 4.866612 8.728554 10.688980 3.509380 7.856296 29 C 4.206438 7.441866 9.605082 3.512157 6.788263 30 C 5.059975 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330946 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045060 9.256720 2.813202 36 H 4.037640 5.454534 6.747542 11.012162 2.760225 37 H 3.260155 6.373504 7.828251 10.151661 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236980 14.979462 4.725561 41 H 7.516983 5.197803 5.490194 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886828 3.901784 43 H 3.356844 7.249095 8.657720 7.743189 5.761916 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091335 8.317807 10.046657 5.636958 7.075451 46 H 2.442584 5.653282 7.839078 5.658782 4.695870 47 H 5.834820 9.696384 11.598112 3.486759 8.845928 48 H 4.840885 7.556581 9.770880 3.491782 7.107903 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151216 6.637901 8.276404 6.579986 4.721818 27 C 5.188903 5.691305 6.947880 5.362863 4.108236 28 C 7.339020 7.754984 9.366535 7.651548 5.968498 29 C 6.549918 6.958965 8.211048 6.628849 5.493888 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235152 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339368 6.839648 8.562708 6.878853 4.850321 46 H 4.528526 5.065619 6.081787 4.610932 3.695190 47 H 8.283085 8.673905 10.361683 8.623990 6.869060 48 H 7.013777 7.379115 8.447624 6.965346 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105998 6.802416 4.128207 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090146 9.070490 2.508880 10.458050 10.443118 27 C 8.026733 7.446675 2.476205 9.327943 8.824137 28 C 10.272510 10.047956 3.777795 11.631089 11.431684 29 C 9.340705 8.603733 3.756219 10.622169 9.967675 30 C 10.389084 9.843686 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064412 3.955759 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233682 9.480851 2.741199 10.605516 10.828770 46 H 7.242448 6.469277 2.659850 8.498596 7.836126 47 H 11.216987 11.087234 4.657331 12.584797 12.469895 48 H 9.665542 8.670942 4.626316 10.889429 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910533 3.036308 11.050023 1.402751 9.138051 27 C 7.909276 3.766184 9.655548 1.402996 7.705294 28 C 9.945696 4.417375 12.136948 2.424393 9.959423 29 C 9.056395 4.950159 10.877013 2.424381 8.658285 30 C 10.014959 5.216378 12.062681 2.800118 9.744618 31 C 11.244028 6.622181 13.321774 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445233 36 H 5.965825 5.804169 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883920 4.799564 8.189709 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431133 44 H 3.131292 8.473988 5.779869 8.548410 1.081036 45 H 9.104930 2.747012 11.315089 2.163252 9.557799 46 H 7.242797 4.021111 8.730735 2.146168 6.928745 47 H 10.835004 5.085874 13.139143 3.409993 10.907947 48 H 9.348577 5.891262 11.011169 3.410030 8.717539 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813220 6.126234 8.077305 7.504470 8.383432 33 H 5.683134 4.819719 6.764289 6.054486 6.927087 34 H 6.965095 6.346852 8.177162 7.655789 8.485120 35 H 6.172725 4.650613 7.109574 5.830344 6.966610 36 H 7.656115 6.331371 8.708005 7.563914 8.671662 37 H 6.517099 5.586037 7.614789 6.830807 7.755656 38 H 6.852666 5.113914 7.689459 6.183315 7.402094 39 H 8.698085 6.868169 9.566559 7.931481 9.229651 40 H 11.132540 10.166392 12.354934 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421789 11.726095 42 H 9.227399 8.454254 10.345848 9.660441 10.545995 43 H 2.935383 4.308813 4.267098 5.311017 5.297213 44 H 9.726300 8.140539 10.438762 8.973565 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823680 4.719347 3.650929 2.549127 6.701419 43 H 6.632344 5.176369 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848545 5.916283 7.000659 6.630329 46 H 4.602419 5.546950 4.307071 5.827700 3.809091 47 H 2.670549 8.961735 7.668982 9.029395 8.124990 48 H 2.672845 8.031250 6.531310 8.177514 6.058482 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239773 4.198411 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084249 8.241197 3.660988 4.503364 6.693394 45 H 7.965622 6.714186 7.399047 9.219555 11.192506 46 H 5.501246 4.985475 4.180620 5.836429 9.387937 47 H 9.694036 8.522938 8.729794 10.630684 13.272389 48 H 7.810862 7.253019 6.257817 7.893428 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300152 2.293890 10.228334 0.000000 46 H 8.327658 7.851309 4.769591 7.336134 4.296035 47 H 13.103420 11.190474 4.728490 11.396079 2.463271 48 H 10.347335 10.043476 6.330147 8.910744 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838000573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294391523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3032 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2765 1524. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000122 -0.000000563 -0.000000411 2 9 0.000000087 -0.000000036 0.000000152 3 9 -0.000000221 0.000000868 0.000000500 4 8 -0.000000100 0.000000322 0.000000127 5 7 0.000000302 0.000000082 0.000000458 6 7 0.000000002 -0.000000176 -0.000000352 7 7 0.000000108 0.000000179 0.000000826 8 7 0.000000259 0.000000297 0.000001003 9 7 -0.000000052 -0.000000429 -0.000000620 10 6 -0.000000020 0.000000147 0.000000129 11 6 -0.000000112 0.000000027 -0.000000208 12 6 0.000000170 -0.000000032 0.000000322 13 6 -0.000000086 0.000000323 0.000000181 14 6 -0.000000297 0.000000215 -0.000000397 15 6 -0.000000099 -0.000000267 -0.000000247 16 6 0.000000012 0.000000242 0.000000237 17 6 -0.000000156 0.000000622 0.000000323 18 6 0.000000098 -0.000000439 -0.000000368 19 6 -0.000000041 0.000000411 0.000000355 20 6 -0.000000214 0.000000810 0.000000383 21 6 0.000000471 -0.000000111 0.000000829 22 6 0.000000130 -0.000000675 -0.000000516 23 6 -0.000000157 0.000000701 0.000000397 24 6 -0.000000034 -0.000000450 -0.000000493 25 6 0.000000421 0.000000269 0.000000892 26 6 -0.000000017 -0.000000719 -0.000000601 27 6 -0.000000086 -0.000000218 -0.000000321 28 6 0.000000061 -0.000000748 -0.000000506 29 6 -0.000000245 -0.000000192 -0.000000467 30 6 -0.000000091 -0.000000454 -0.000000536 31 6 0.000000134 -0.000000380 -0.000000666 32 1 -0.000000057 -0.000000070 -0.000000233 33 1 0.000000186 -0.000000221 0.000000240 34 1 0.000000241 -0.000000241 0.000000238 35 1 -0.000000329 0.000000317 -0.000000390 36 1 -0.000000349 0.000000404 -0.000000327 37 1 -0.000000353 0.000000136 -0.000000615 38 1 -0.000000000 0.000000293 0.000000326 39 1 -0.000000233 0.000000699 0.000000276 40 1 -0.000000011 0.000000329 0.000000353 41 1 -0.000000312 0.000001030 0.000000446 42 1 0.000000369 -0.000000117 0.000000774 43 1 0.000000198 -0.000000900 -0.000000532 44 1 0.000000258 0.000000483 0.000001101 45 1 0.000000144 -0.000000894 -0.000000684 46 1 -0.000000104 -0.000000002 -0.000000275 47 1 0.000000142 -0.000000887 -0.000000737 48 1 -0.000000138 0.000000018 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001101 RMS 0.000000417 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 0.000000032 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 66 DE= 6.37D-12 DEPred=-1.37D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00315 0.00362 0.00541 0.00564 Eigenvalues --- 0.00848 0.00999 0.01296 0.01424 0.01513 Eigenvalues --- 0.01815 0.01873 0.01898 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02216 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02423 Eigenvalues --- 0.02487 0.02507 0.02584 0.02798 0.03972 Eigenvalues --- 0.04237 0.04874 0.05089 0.05428 0.05622 Eigenvalues --- 0.05674 0.05708 0.05965 0.06431 0.06629 Eigenvalues --- 0.07346 0.07962 0.08293 0.09238 0.12510 Eigenvalues --- 0.14644 0.15324 0.15776 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16025 0.16082 0.16168 0.16775 0.17120 Eigenvalues --- 0.17392 0.19461 0.20431 0.22002 0.22233 Eigenvalues --- 0.22645 0.22759 0.23369 0.23872 0.24072 Eigenvalues --- 0.24554 0.24582 0.24805 0.24993 0.25079 Eigenvalues --- 0.25128 0.25320 0.25862 0.26291 0.27641 Eigenvalues --- 0.27684 0.28901 0.29669 0.30760 0.31720 Eigenvalues --- 0.32926 0.33117 0.34225 0.34449 0.34456 Eigenvalues --- 0.34549 0.34651 0.34754 0.34827 0.35340 Eigenvalues --- 0.35343 0.35353 0.35460 0.35470 0.35534 Eigenvalues --- 0.35689 0.35899 0.35951 0.36063 0.36203 Eigenvalues --- 0.36991 0.41195 0.41691 0.42453 0.42818 Eigenvalues --- 0.43379 0.44700 0.44795 0.45365 0.46057 Eigenvalues --- 0.46466 0.47004 0.47137 0.47450 0.47667 Eigenvalues --- 0.48180 0.49104 0.49633 0.51277 0.52332 Eigenvalues --- 0.53210 0.53719 0.54881 0.56268 0.60608 Eigenvalues --- 0.64813 0.67170 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.30943168D-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= 1.85892866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 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0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.791238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621711 2 9 0 -3.554165 -0.958759 1.771972 3 9 0 -6.963783 -0.889623 -1.441926 4 8 0 -0.771347 0.245909 -1.229453 5 7 0 -2.101966 1.983032 0.745692 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827005 2.687794 -0.372891 8 7 0 -3.686371 3.488528 0.624262 9 7 0 8.584633 0.992336 -1.721466 10 6 0 -1.491789 -0.228673 -0.118116 11 6 0 -0.879069 -1.600216 0.290953 12 6 0 -1.349058 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906777 15 6 0 0.480110 -1.430930 0.907703 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423573 -0.236801 -1.772291 18 6 0 2.643293 -0.980272 1.083772 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761710 -0.391418 -2.121646 21 6 0 -3.218926 2.462678 1.314798 22 6 0 2.395881 -1.261427 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805265 3.579432 -0.398399 26 6 0 5.127248 -0.656804 1.224520 27 6 0 3.959569 -0.086064 -0.813436 28 6 0 6.326045 -0.253804 0.657960 29 6 0 5.153737 0.318166 -1.390275 30 6 0 6.345014 0.238219 -0.655515 31 6 0 7.579639 0.653824 -1.243923 32 1 0 -1.545339 -2.022938 1.050777 33 1 0 -0.293425 1.048741 1.149652 34 1 0 -1.717344 0.385047 1.985319 35 1 0 -0.124131 -2.144609 -1.658508 36 1 0 -1.791737 -2.677208 -1.356481 37 1 0 -0.434536 -3.527917 -0.590869 38 1 0 -0.965735 1.199978 -1.302746 39 1 0 -2.690567 0.027763 -2.526460 40 1 0 -5.988685 -1.203341 0.958393 41 1 0 -5.104449 -0.247478 -3.140510 42 1 0 -3.640793 2.041833 2.216512 43 1 0 3.077529 -1.238504 3.243620 44 1 0 -2.874532 4.321609 -1.181351 45 1 0 5.129674 -1.052037 2.235693 46 1 0 3.029785 -0.028293 -1.369626 47 1 0 7.251803 -0.321709 1.220360 48 1 0 5.173423 0.698191 -2.406787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998690 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790866 7 N 5.881581 4.569559 6.350373 2.794802 1.350379 8 N 7.089621 4.594897 5.846262 4.737953 2.188973 9 N 9.349290 12.781287 15.664392 9.398595 11.012346 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595801 2.905839 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875438 3.468087 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126175 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554347 25 C 7.021857 5.085915 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711002 27 C 4.964231 7.993880 10.970885 4.760760 6.591983 28 C 6.083331 9.967774 13.469718 7.361046 8.720235 29 C 6.283833 9.351892 12.177672 5.927706 7.744634 30 C 6.763163 10.262514 13.379632 7.139472 8.738377 31 C 8.188649 11.647216 14.626434 8.360955 9.972906 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263179 3.879402 7.413987 2.555991 2.075308 34 H 3.271472 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824477 3.980759 5.472917 3.098701 5.121837 37 H 3.893427 4.681418 7.093374 3.842264 5.910776 38 H 5.155367 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393760 42 H 5.761698 3.034580 5.746292 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084876 6.591291 44 H 7.968123 6.088210 6.629240 4.586614 3.127187 45 H 4.444326 8.696712 12.641320 6.965196 7.983005 46 H 4.883528 7.354169 10.030878 3.813586 5.903801 47 H 6.790837 10.838775 14.473879 8.408014 9.645213 48 H 7.106840 9.817245 12.278594 6.077085 8.032449 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599965 10.634634 12.740132 0.000000 10 C 3.179292 2.946703 4.380057 10.275985 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535543 2.417334 3.596275 10.313182 1.549554 13 C 4.624161 3.312941 4.119675 11.709760 1.531702 14 C 3.005868 5.362142 6.863079 10.066806 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269158 12.831144 2.571201 17 C 5.436371 3.613947 4.437410 12.071056 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720262 14.123170 3.861224 20 C 6.778788 4.599150 4.873432 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276189 3.504228 22 C 2.313608 6.414444 7.920002 7.772180 4.748266 23 C 7.356619 5.202488 4.986711 14.370199 4.327774 24 C 2.446590 6.672720 8.631299 5.392572 5.466035 25 C 6.412105 1.323881 1.352939 11.754717 4.038000 26 C 3.732181 7.880336 9.758277 4.832391 6.767394 27 C 2.822395 6.432169 8.561838 4.835151 5.497372 28 C 4.866611 8.728566 10.688996 3.509380 7.856299 29 C 4.206440 7.441838 9.605053 3.512157 6.788256 30 C 5.059976 8.535935 10.622195 2.592457 7.869070 31 C 6.455179 9.663368 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712287 4.211968 9.330939 2.162197 34 H 3.973511 3.297852 3.919329 10.965390 2.202718 35 H 2.756946 5.282491 7.045056 9.256726 2.813202 36 H 4.037640 5.454534 6.747539 11.012167 2.760225 37 H 3.260156 6.373504 7.828248 10.151667 3.496611 38 H 3.737460 1.954485 4.043844 9.561798 1.929022 39 H 5.191932 3.529783 4.784931 11.344979 2.702396 40 H 7.569074 5.850883 5.236977 14.979460 4.725561 41 H 7.516982 5.197805 5.490191 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886821 3.901782 43 H 3.356844 7.249098 8.657726 7.743185 5.761918 44 H 7.130101 2.102444 2.147869 11.945219 4.873142 45 H 4.091329 8.317838 10.046696 5.636959 7.075459 46 H 2.442590 5.653230 7.839028 5.658782 4.695855 47 H 5.834817 9.696407 11.598141 3.486759 8.845935 48 H 4.840889 7.556537 9.770833 3.491782 7.107893 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525109 3.396476 5.990202 5.385979 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569038 3.462953 4.003256 6.466710 6.132154 26 C 6.151213 6.637914 8.276407 6.579975 4.721815 27 C 5.188906 5.691286 6.947874 5.362878 4.108238 28 C 7.339018 7.754994 9.366538 7.651541 5.968497 29 C 6.549920 6.958947 8.211043 6.628863 5.493890 30 C 7.514188 7.898426 9.341685 7.676716 6.294983 31 C 8.887423 9.217863 10.634232 8.980402 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700769 6.235149 5.545710 43 H 4.950126 5.342576 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979217 45 H 6.339362 6.839672 8.562713 6.878832 4.850316 46 H 4.528532 5.065584 6.081777 4.610961 3.695194 47 H 8.283082 8.673922 10.361688 8.623977 6.869057 48 H 7.013782 7.379088 8.447616 6.965368 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105995 6.802417 4.128204 4.726013 22 C 6.631156 7.236339 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078859 25 C 4.579966 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026727 7.446671 2.476205 9.327939 8.824135 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340699 8.603730 3.756219 10.622164 9.967672 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598903 7.064414 3.955753 5.098703 43 H 7.547696 8.272068 2.218150 8.899717 9.537154 44 H 5.461505 4.629229 7.980421 5.938690 5.163160 45 H 9.233688 9.480854 2.741198 10.605520 10.828772 46 H 7.242438 6.469269 2.659850 8.498588 7.836120 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665534 8.670937 4.626316 10.889422 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638336 5.231827 7.962364 0.000000 26 C 8.910552 3.036309 11.050024 1.402751 9.138071 27 C 7.909251 3.766181 9.655545 1.402996 7.705264 28 C 9.945711 4.417375 12.136949 2.424392 9.959438 29 C 9.056370 4.950155 10.877009 2.424381 8.658255 30 C 10.014954 5.216376 12.062681 2.800118 9.744610 31 C 11.244021 6.622179 13.321774 4.229539 10.822215 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760960 6.105836 4.568849 3.887184 34 H 2.649698 4.450339 5.155369 5.915378 4.131559 35 H 6.296459 4.862257 5.744741 4.853032 6.445231 36 H 5.965822 5.804168 4.341030 6.371067 6.410203 37 H 6.875436 4.703478 5.955918 5.380500 7.494786 38 H 3.677339 5.577224 5.089500 5.509243 3.140623 39 H 4.578563 7.200834 3.377344 7.303192 4.141999 40 H 4.608501 8.508620 2.163202 9.947129 5.903385 41 H 5.545261 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883926 4.799558 8.189709 3.146438 43 H 7.554102 1.081048 9.791566 2.946807 8.431138 44 H 3.131292 8.473993 5.779870 8.548408 1.081036 45 H 9.104966 2.747016 11.315091 2.163251 9.557835 46 H 7.242752 4.021107 8.730729 2.146168 6.928692 47 H 10.835031 5.085875 13.139146 3.409993 10.907974 48 H 9.348536 5.891259 11.011165 3.410030 8.717491 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683150 4.819695 6.764301 6.054465 6.927081 34 H 6.965107 6.346835 8.177170 7.655773 8.485115 35 H 6.172714 4.650630 7.109566 5.830360 6.966614 36 H 7.656105 6.331385 8.707998 7.563928 8.671666 37 H 6.517083 5.586058 7.614778 6.830826 7.755660 38 H 6.852676 5.113897 7.689467 6.183299 7.402091 39 H 8.698087 6.868166 9.566561 7.931478 9.229651 40 H 11.132542 10.166387 12.354936 11.488463 12.522097 41 H 11.131427 9.359367 12.045107 10.421787 11.726095 42 H 9.227418 8.454231 10.345863 9.660419 10.545990 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726320 8.140508 10.438777 8.973533 10.097059 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238343 3.318475 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206777 3.061839 4.255809 4.713275 0.000000 36 H 9.946413 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898482 4.857327 1.774752 38 H 8.563012 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856729 5.778097 6.575076 6.176301 5.531637 42 H 11.823674 4.719346 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580341 5.216325 5.924737 44 H 11.079091 6.855831 4.775705 5.182992 7.043036 45 H 4.584759 6.848538 5.916313 7.000683 6.630308 46 H 4.602419 5.546956 4.307028 5.827670 3.809125 47 H 2.670549 8.961732 7.669002 9.029411 8.124977 48 H 2.672845 8.031255 6.531277 8.177489 6.058508 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239770 4.198406 43 H 6.851317 5.681489 6.554665 8.256402 9.349852 44 H 7.084247 8.241196 3.660986 4.503363 6.693394 45 H 7.965602 6.714154 7.399064 9.219557 11.192511 46 H 5.501272 4.985514 4.180586 5.836422 9.387928 47 H 9.694023 8.522917 8.729807 10.630687 13.272393 48 H 7.810884 7.253051 6.257792 7.893423 11.812405 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425163 7.546617 0.000000 44 H 5.448614 4.162932 9.269426 0.000000 45 H 11.588277 9.300188 2.293902 10.228371 0.000000 46 H 8.327655 7.851268 4.769584 7.336079 4.296034 47 H 13.103422 11.190500 4.728494 11.396108 2.463272 48 H 10.347333 10.043439 6.330139 8.910692 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839545764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295936474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000094 -0.000000634 -0.000000336 2 9 0.000000093 -0.000000046 0.000000171 3 9 -0.000000148 0.000000881 0.000000521 4 8 -0.000000056 0.000000241 0.000000143 5 7 0.000000187 -0.000000075 0.000000699 6 7 -0.000000089 -0.000000170 -0.000000323 7 7 0.000000297 0.000000262 0.000000532 8 7 0.000000535 0.000000054 0.000001026 9 7 -0.000000071 -0.000000433 -0.000000608 10 6 0.000000051 0.000000102 0.000000049 11 6 -0.000000163 0.000000082 -0.000000195 12 6 0.000000231 -0.000000144 0.000000300 13 6 -0.000000058 0.000000357 0.000000233 14 6 -0.000000264 0.000000203 -0.000000412 15 6 0.000000085 -0.000000213 -0.000000373 16 6 -0.000000078 0.000000231 0.000000261 17 6 -0.000000223 0.000000627 0.000000250 18 6 -0.000000067 -0.000000480 -0.000000529 19 6 -0.000000016 0.000000417 0.000000348 20 6 -0.000000224 0.000000807 0.000000415 21 6 0.000000220 0.000000191 0.000000786 22 6 0.000000136 -0.000000662 -0.000000403 23 6 -0.000000217 0.000000689 0.000000366 24 6 0.000000041 -0.000000450 -0.000000433 25 6 0.000000101 0.000000428 0.000001042 26 6 0.000000122 -0.000000677 -0.000000602 27 6 -0.000000090 -0.000000204 -0.000000435 28 6 0.000000054 -0.000000658 -0.000000671 29 6 -0.000000005 -0.000000205 -0.000000391 30 6 0.000000001 -0.000000438 -0.000000543 31 6 -0.000000135 -0.000000478 -0.000000545 32 1 -0.000000072 -0.000000059 -0.000000227 33 1 0.000000248 -0.000000203 0.000000247 34 1 0.000000218 -0.000000254 0.000000254 35 1 -0.000000338 0.000000316 -0.000000375 36 1 -0.000000357 0.000000407 -0.000000325 37 1 -0.000000360 0.000000142 -0.000000605 38 1 -0.000000035 0.000000348 0.000000344 39 1 -0.000000206 0.000000709 0.000000269 40 1 -0.000000006 0.000000330 0.000000338 41 1 -0.000000310 0.000001032 0.000000452 42 1 0.000000433 -0.000000120 0.000000701 43 1 0.000000217 -0.000000900 -0.000000482 44 1 0.000000313 0.000000431 0.000001111 45 1 0.000000122 -0.000000855 -0.000000675 46 1 -0.000000129 -0.000000042 -0.000000276 47 1 0.000000076 -0.000000858 -0.000000750 48 1 -0.000000157 -0.000000030 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001111 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000038 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 67 DE= -4.09D-12 DEPred=-5.79D-12 R= 7.07D-01 Trust test= 7.07D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00336 0.00369 0.00543 0.00582 Eigenvalues --- 0.00858 0.01000 0.01319 0.01424 0.01513 Eigenvalues --- 0.01815 0.01875 0.01895 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02423 Eigenvalues --- 0.02489 0.02508 0.02588 0.02799 0.03972 Eigenvalues --- 0.04238 0.04875 0.05091 0.05426 0.05624 Eigenvalues --- 0.05674 0.05708 0.05972 0.06440 0.06647 Eigenvalues --- 0.07346 0.07970 0.08299 0.09240 0.12538 Eigenvalues --- 0.14659 0.15354 0.15787 0.15934 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16026 0.16082 0.16168 0.16793 0.17117 Eigenvalues --- 0.17376 0.19444 0.20465 0.22012 0.22255 Eigenvalues --- 0.22666 0.22791 0.23378 0.23871 0.24094 Eigenvalues --- 0.24553 0.24575 0.24805 0.24995 0.25092 Eigenvalues --- 0.25129 0.25328 0.25864 0.26285 0.27643 Eigenvalues --- 0.27688 0.28918 0.29671 0.30764 0.31738 Eigenvalues --- 0.32912 0.33127 0.34229 0.34449 0.34456 Eigenvalues --- 0.34549 0.34655 0.34754 0.34827 0.35342 Eigenvalues --- 0.35346 0.35354 0.35460 0.35470 0.35534 Eigenvalues --- 0.35684 0.35899 0.35948 0.36059 0.36209 Eigenvalues --- 0.37005 0.41228 0.41704 0.42448 0.42815 Eigenvalues --- 0.43401 0.44723 0.44813 0.45354 0.46065 Eigenvalues --- 0.46466 0.47008 0.47139 0.47450 0.47667 Eigenvalues --- 0.48148 0.49110 0.49640 0.51311 0.52327 Eigenvalues --- 0.53219 0.53715 0.54887 0.56273 0.60626 Eigenvalues --- 0.64835 0.67169 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.48973539D-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= 1.42815167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 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-0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12466 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93473 D14 -2.27256 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23421 D66 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0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 0.00000 -0.00007 -0.00007 -2.95726 D90 0.18740 -0.00000 0.00000 -0.00007 -0.00007 0.18732 D91 0.20199 -0.00000 0.00000 -0.00008 -0.00008 0.20192 D92 -2.93661 -0.00000 0.00000 -0.00008 -0.00008 -2.93669 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.919401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671850 2.621700 2 9 0 -3.554165 -0.958774 1.771965 3 9 0 -6.963784 -0.889606 -1.441932 4 8 0 -0.771346 0.245917 -1.229452 5 7 0 -2.101965 1.983025 0.745708 6 7 0 1.547137 -1.082996 0.259973 7 7 0 -1.827005 2.687796 -0.372870 8 7 0 -3.686364 3.488528 0.624296 9 7 0 8.584633 0.992326 -1.721473 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600219 0.290942 12 6 0 -1.349057 0.787607 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803573 -2.548624 -0.906795 15 6 0 0.480109 -1.430938 0.907694 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423574 -0.236786 -1.772293 18 6 0 2.643291 -0.980274 1.083769 19 6 0 -5.275577 -0.934679 0.187752 20 6 0 -4.761711 -0.391397 -2.121648 21 6 0 -3.218920 2.462671 1.314823 22 6 0 2.395877 -1.261439 2.404869 23 6 0 -5.668770 -0.737673 -1.129737 24 6 0 3.928007 -0.574166 0.501537 25 6 0 -2.805263 3.579437 -0.398367 26 6 0 5.127235 -0.656722 1.224548 27 6 0 3.959580 -0.086144 -0.813467 28 6 0 6.326031 -0.253724 0.657986 29 6 0 5.153748 0.318082 -1.390308 30 6 0 6.345014 0.238215 -0.655520 31 6 0 7.579639 0.653817 -1.243929 32 1 0 -1.545340 -2.022946 1.050763 33 1 0 -0.293424 1.048729 1.149661 34 1 0 -1.717343 0.385029 1.985322 35 1 0 -0.124129 -2.144601 -1.658521 36 1 0 -1.791736 -2.677199 -1.356501 37 1 0 -0.434538 -3.527915 -0.590892 38 1 0 -0.965734 1.199986 -1.302738 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988685 -1.203346 0.958383 41 1 0 -5.104450 -0.247448 -3.140510 42 1 0 -3.640785 2.041820 2.216534 43 1 0 3.077524 -1.238526 3.243617 44 1 0 -2.874530 4.321621 -1.181313 45 1 0 5.129653 -1.051884 2.235749 46 1 0 3.029806 -0.028432 -1.369678 47 1 0 7.251780 -0.321565 1.220411 48 1 0 5.173444 0.698043 -2.406844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998687 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322108 8.681570 3.059373 4.790864 7 N 5.881579 4.569559 6.350369 2.794803 1.350379 8 N 7.089616 4.594901 5.846266 4.737957 2.188973 9 N 9.349293 12.781288 15.664389 9.398594 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813387 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155614 6.402102 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990881 4.283513 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538547 6.235586 9.933946 4.302823 5.604720 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050911 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599000 11.068319 5.074719 6.554342 25 C 7.021854 5.085918 6.193115 3.992478 2.086161 26 C 4.709569 8.703885 12.383743 6.452142 7.710959 27 C 4.964235 7.993892 10.970889 4.760774 6.592027 28 C 6.083332 9.967764 13.469714 7.361035 8.720198 29 C 6.283836 9.351903 12.177675 5.927717 7.744674 30 C 6.763166 10.262515 13.379631 7.139471 8.738378 31 C 8.188652 11.647216 14.626432 8.360954 9.972908 32 H 2.800026 2.384947 6.071040 3.308501 4.055945 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993953 6.957213 2.513477 5.170053 36 H 4.824477 3.980758 5.472922 3.098700 5.121837 37 H 3.893427 4.681415 7.093377 3.842266 5.910776 38 H 5.155366 4.562238 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034586 5.746299 4.830504 2.129497 43 H 2.451892 6.798773 11.086206 6.084875 6.591285 44 H 7.968120 6.088212 6.629239 4.586618 3.127186 45 H 4.444326 8.696692 12.641317 6.965177 7.982931 46 H 4.883533 7.354191 10.030886 3.813619 5.903888 47 H 6.790837 10.838758 14.473873 8.407997 9.645155 48 H 7.106844 9.817263 12.278599 6.077105 8.032518 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599963 10.634640 12.740135 0.000000 10 C 3.179291 2.946703 4.380060 10.275984 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556885 12 C 3.535541 2.417335 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119680 11.709759 1.531703 14 C 3.005870 5.362143 6.863084 10.066800 2.545157 15 C 1.295822 4.891481 6.452980 8.858218 2.527075 16 C 5.492511 4.138799 4.269163 12.831144 2.571201 17 C 5.436372 3.613944 4.437415 12.071054 2.543256 18 C 1.375043 5.963228 7.761820 6.860035 4.371306 19 C 6.824708 5.032819 4.720267 14.123169 3.861225 20 C 6.778790 4.599147 4.873438 13.423849 3.838359 21 C 6.033222 2.199186 1.322011 12.276192 3.504232 22 C 2.313607 6.414438 7.919992 7.772185 4.748264 23 C 7.356620 5.202484 4.986716 14.370197 4.327774 24 C 2.446590 6.672716 8.631292 5.392573 5.466033 25 C 6.412105 1.323882 1.352939 11.754722 4.038002 26 C 3.732186 7.880292 9.758224 4.832391 6.767381 27 C 2.822387 6.432219 8.561887 4.835151 5.497385 28 C 4.866614 8.728528 10.688950 3.509380 7.856288 29 C 4.206434 7.441884 9.605100 3.512157 6.788267 30 C 5.059975 8.535938 10.622194 2.592457 7.869069 31 C 6.455177 9.663372 11.766422 1.163035 9.183519 32 H 3.327502 4.929214 5.928086 10.926733 2.142093 33 H 2.953551 2.712289 4.211967 9.330942 2.162198 34 H 3.973507 3.297852 3.919329 10.965394 2.202718 35 H 2.756947 5.282494 7.045063 9.256718 2.813203 36 H 4.037641 5.454534 6.747545 11.012160 2.760224 37 H 3.260159 6.373505 7.828252 10.151663 3.496611 38 H 3.737459 1.954487 4.043848 9.561798 1.929021 39 H 5.191934 3.529780 4.784936 11.344976 2.702396 40 H 7.569074 5.850881 5.236982 14.979460 4.725561 41 H 7.516984 5.197801 5.490196 13.818166 4.710258 42 H 6.364523 3.226779 2.151805 12.886823 3.901786 43 H 3.356844 7.249095 8.657716 7.743195 5.761916 44 H 7.130100 2.102444 2.147869 11.945224 4.873144 45 H 4.091342 8.317764 10.046606 5.636957 7.075440 46 H 2.442575 5.653329 7.839125 5.658782 4.695882 47 H 5.834823 9.696346 11.598067 3.486759 8.845918 48 H 4.840880 7.556617 9.770917 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366454 5.851267 4.278194 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801094 2.439602 4.668656 6.142820 21 C 4.798990 2.525110 3.396481 5.990206 5.385978 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476759 6.968531 5.316929 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637880 8.276398 6.580001 4.721820 27 C 5.188899 5.691319 6.947883 5.362849 4.108234 28 C 7.339022 7.754966 9.366530 7.651560 5.968500 29 C 6.549914 6.958976 8.211051 6.628837 5.493886 30 C 7.514187 7.898426 9.341685 7.676713 6.294983 31 C 8.887421 9.217864 10.634231 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698745 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734895 38 H 3.223115 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580773 4.896372 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364927 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339376 6.839616 8.562701 6.878880 4.850327 46 H 4.528518 5.065650 6.081796 4.610903 3.695185 47 H 8.283090 8.673879 10.361675 8.624008 6.869062 48 H 7.013770 7.379137 8.447629 6.965324 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802410 4.128209 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579968 4.102869 7.257716 5.179114 4.750254 26 C 9.090141 9.070487 2.508881 10.458045 10.443116 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272504 10.047952 3.777796 11.631085 11.431682 29 C 9.340707 8.603735 3.756219 10.622170 9.967675 30 C 10.389082 9.843684 4.267622 11.710035 11.220752 31 C 11.727425 11.051834 5.697013 13.031868 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570083 5.448029 5.721976 34 H 2.914797 4.173433 4.657465 4.199275 5.170900 35 H 4.579859 3.813009 4.066255 5.604467 4.979495 36 H 3.405855 2.965029 5.338907 4.190255 3.825061 37 H 4.581053 4.600171 4.332204 5.546784 5.559261 38 H 3.984457 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064406 3.955762 5.098710 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629230 7.980415 5.938691 5.163160 45 H 9.233674 9.480848 2.741201 10.605510 10.828768 46 H 7.242456 6.469283 2.659850 8.498603 7.836130 47 H 11.216979 11.087228 4.657331 12.584790 12.469891 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807841 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231827 7.962359 0.000000 26 C 8.910503 3.036307 11.050020 1.402751 9.138021 27 C 7.909295 3.766188 9.655550 1.402996 7.705316 28 C 9.945669 4.417375 12.136944 2.424393 9.959394 29 C 9.056411 4.950162 10.877014 2.424381 8.658305 30 C 10.014953 5.216381 12.062680 2.800119 9.744612 31 C 11.244022 6.622184 13.321773 4.229540 10.822218 32 H 4.794930 4.236352 4.838304 5.688421 5.922337 33 H 3.253466 3.760952 6.105836 4.568843 3.887185 34 H 2.649698 4.450332 5.155368 5.915374 4.131559 35 H 6.296464 4.862257 5.744746 4.853032 6.445237 36 H 5.965827 5.804169 4.341034 6.371068 6.410207 37 H 6.875439 4.703482 5.955921 5.380505 7.494789 38 H 3.677342 5.577220 5.089499 5.509240 3.140627 39 H 4.578567 7.200833 3.377344 7.303192 4.142001 40 H 4.608506 8.508618 2.163202 9.947128 5.903386 41 H 5.545265 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883914 4.799566 8.189702 3.146438 43 H 7.554092 1.081048 9.791564 2.946812 8.431132 44 H 3.131292 8.473986 5.779869 8.548404 1.081036 45 H 9.104882 2.747007 11.315086 2.163252 9.557750 46 H 7.242839 4.021116 8.730740 2.146167 6.928795 47 H 10.834964 5.085872 13.139138 3.409993 10.907904 48 H 9.348609 5.891267 11.011172 3.410030 8.717579 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683108 4.819736 6.764267 6.054500 6.927082 34 H 6.965075 6.346864 8.177145 7.655799 8.485117 35 H 6.172739 4.650596 7.109585 5.830329 6.966609 36 H 7.656128 6.331358 8.708016 7.563901 8.671661 37 H 6.517123 5.586019 7.614810 6.830791 7.755659 38 H 6.852650 5.113926 7.689445 6.183324 7.402090 39 H 8.698082 6.868171 9.566555 7.931482 9.229649 40 H 11.132535 10.166395 12.354929 11.488469 12.522097 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227370 8.454271 10.345822 9.660456 10.545989 43 H 2.935379 4.308821 4.267097 5.311026 5.297218 44 H 9.726268 8.140562 10.438732 8.973586 10.097061 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238346 3.318473 0.000000 34 H 9.845516 2.588692 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946407 2.506726 4.733743 4.533272 1.776454 37 H 9.063133 2.488743 4.898481 4.857324 1.774752 38 H 8.563012 4.032641 2.547379 3.469929 3.467153 39 H 10.368893 4.279433 4.505827 4.629357 3.472632 40 H 13.870784 4.519248 6.127351 4.671392 6.490545 41 H 12.856727 5.778099 6.575076 6.176300 5.531644 42 H 11.823674 4.719347 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216319 5.924737 44 H 11.079095 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848553 5.916243 7.000628 6.630354 46 H 4.602419 5.546942 4.307110 5.827727 3.809056 47 H 2.670549 8.961740 7.668951 9.029370 8.125007 48 H 2.672845 8.031244 6.531336 8.177533 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081174 4.634553 2.417974 0.000000 40 H 5.014511 6.217108 6.009884 4.953523 0.000000 41 H 4.478890 6.250608 4.754098 2.505922 4.300761 42 H 6.201186 7.013103 4.499984 5.239775 4.198414 43 H 6.851317 5.681491 6.554664 8.256402 9.349849 44 H 7.084251 8.241199 3.660989 4.503365 6.693394 45 H 7.965647 6.714228 7.399024 9.219552 11.192500 46 H 5.501218 4.985435 4.180650 5.836434 9.387943 47 H 9.694053 8.522968 8.729773 10.630679 13.272382 48 H 7.810840 7.252991 6.257836 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300106 2.293876 10.228284 0.000000 46 H 8.327661 7.851347 4.769601 7.336186 4.296035 47 H 13.103417 11.190434 4.728487 11.396034 2.463270 48 H 10.347335 10.043506 6.330157 8.910787 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838004032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294395236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000125 -0.000000470 -0.000000368 2 9 0.000000108 -0.000000040 0.000000190 3 9 -0.000000217 0.000000862 0.000000487 4 8 -0.000000117 0.000000316 0.000000118 5 7 0.000000352 0.000000025 0.000000491 6 7 0.000000007 -0.000000255 -0.000000341 7 7 0.000000142 0.000000187 0.000000816 8 7 0.000000287 0.000000302 0.000000972 9 7 -0.000000039 -0.000000432 -0.000000629 10 6 -0.000000049 0.000000223 0.000000131 11 6 -0.000000014 -0.000000188 -0.000000199 12 6 0.000000156 -0.000000049 0.000000289 13 6 -0.000000045 0.000000306 0.000000283 14 6 -0.000000359 0.000000301 -0.000000348 15 6 -0.000000180 -0.000000209 -0.000000288 16 6 0.000000037 0.000000254 0.000000183 17 6 -0.000000165 0.000000615 0.000000271 18 6 0.000000142 -0.000000365 -0.000000291 19 6 -0.000000101 0.000000413 0.000000285 20 6 -0.000000207 0.000000811 0.000000357 21 6 0.000000406 0.000000012 0.000000759 22 6 0.000000128 -0.000000724 -0.000000579 23 6 -0.000000146 0.000000703 0.000000492 24 6 -0.000000051 -0.000000456 -0.000000518 25 6 0.000000381 0.000000216 0.000000956 26 6 0.000000002 -0.000000709 -0.000000618 27 6 -0.000000010 -0.000000198 -0.000000291 28 6 0.000000090 -0.000000717 -0.000000647 29 6 -0.000000210 -0.000000178 -0.000000455 30 6 -0.000000100 -0.000000470 -0.000000507 31 6 0.000000004 -0.000000405 -0.000000601 32 1 -0.000000078 -0.000000099 -0.000000228 33 1 0.000000172 -0.000000193 0.000000236 34 1 0.000000242 -0.000000215 0.000000252 35 1 -0.000000318 0.000000320 -0.000000414 36 1 -0.000000352 0.000000393 -0.000000344 37 1 -0.000000340 0.000000130 -0.000000636 38 1 0.000000006 0.000000309 0.000000315 39 1 -0.000000243 0.000000705 0.000000262 40 1 0.000000006 0.000000332 0.000000360 41 1 -0.000000299 0.000001031 0.000000447 42 1 0.000000380 -0.000000153 0.000000795 43 1 0.000000211 -0.000000908 -0.000000548 44 1 0.000000254 0.000000471 0.000001113 45 1 0.000000143 -0.000000930 -0.000000659 46 1 -0.000000105 0.000000014 -0.000000290 47 1 0.000000111 -0.000000896 -0.000000725 48 1 -0.000000144 0.000000009 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 68 DE= -7.73D-12 DEPred=-1.92D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00316 0.00363 0.00541 0.00568 Eigenvalues --- 0.00852 0.00999 0.01294 0.01428 0.01513 Eigenvalues --- 0.01814 0.01873 0.01898 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02488 0.02508 0.02597 0.02798 0.03973 Eigenvalues --- 0.04237 0.04876 0.05089 0.05429 0.05622 Eigenvalues --- 0.05674 0.05708 0.05968 0.06434 0.06630 Eigenvalues --- 0.07349 0.07962 0.08293 0.09239 0.12516 Eigenvalues --- 0.14652 0.15345 0.15771 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16081 0.16169 0.16770 0.17116 Eigenvalues --- 0.17381 0.19463 0.20450 0.22000 0.22231 Eigenvalues --- 0.22650 0.22757 0.23368 0.23874 0.24078 Eigenvalues --- 0.24555 0.24588 0.24808 0.24993 0.25084 Eigenvalues --- 0.25130 0.25324 0.25862 0.26283 0.27638 Eigenvalues --- 0.27670 0.28903 0.29670 0.30753 0.31724 Eigenvalues --- 0.32915 0.33124 0.34225 0.34448 0.34456 Eigenvalues --- 0.34552 0.34655 0.34752 0.34826 0.35341 Eigenvalues --- 0.35347 0.35353 0.35460 0.35469 0.35534 Eigenvalues --- 0.35684 0.35899 0.35946 0.36058 0.36208 Eigenvalues --- 0.36997 0.41228 0.41709 0.42450 0.42813 Eigenvalues --- 0.43383 0.44692 0.44797 0.45354 0.46075 Eigenvalues --- 0.46465 0.47000 0.47123 0.47444 0.47667 Eigenvalues --- 0.48144 0.49105 0.49641 0.51257 0.52313 Eigenvalues --- 0.53193 0.53705 0.54873 0.56265 0.60600 Eigenvalues --- 0.64817 0.67150 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.71837636D-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= 1.82144717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.197476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621710 2 9 0 -3.554165 -0.958759 1.771972 3 9 0 -6.963783 -0.889622 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827006 2.687795 -0.372889 8 7 0 -3.686372 3.488527 0.624265 9 7 0 8.584634 0.992333 -1.721466 10 6 0 -1.491788 -0.228672 -0.118116 11 6 0 -0.879069 -1.600216 0.290952 12 6 0 -1.349058 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430930 0.907702 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218926 2.462677 1.314801 22 6 0 2.395880 -1.261427 2.404873 23 6 0 -5.668769 -0.737685 -1.129732 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579432 -0.398395 26 6 0 5.127248 -0.656798 1.224522 27 6 0 3.959570 -0.086070 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153738 0.318158 -1.390278 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579640 0.653822 -1.243923 32 1 0 -1.545339 -2.022938 1.050776 33 1 0 -0.293425 1.048741 1.149653 34 1 0 -1.717343 0.385046 1.985320 35 1 0 -0.124130 -2.144607 -1.658509 36 1 0 -1.791736 -2.677206 -1.356483 37 1 0 -0.434536 -3.527916 -0.590871 38 1 0 -0.965736 1.199980 -1.302746 39 1 0 -2.690566 0.027764 -2.526460 40 1 0 -5.988685 -1.203341 0.958392 41 1 0 -5.104449 -0.247476 -3.140510 42 1 0 -3.640793 2.041831 2.216514 43 1 0 3.077529 -1.238504 3.243620 44 1 0 -2.874535 4.321610 -1.181347 45 1 0 5.129673 -1.052026 2.235697 46 1 0 3.029787 -0.028304 -1.369630 47 1 0 7.251801 -0.321699 1.220364 48 1 0 5.173426 0.698179 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790867 7 N 5.881580 4.569558 6.350372 2.794802 1.350379 8 N 7.089619 4.594896 5.846260 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468086 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021855 5.085914 6.193113 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452154 7.711000 27 C 4.964231 7.993882 10.970886 4.760762 6.591988 28 C 6.083331 9.967774 13.469718 7.361046 8.720234 29 C 6.283833 9.351894 12.177673 5.927707 7.744639 30 C 6.763163 10.262515 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360956 9.972908 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098700 5.121836 37 H 3.893428 4.681419 7.093374 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393760 42 H 5.761696 3.034579 5.746292 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084876 6.591290 44 H 7.968121 6.088209 6.629237 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965195 7.983000 46 H 4.883529 7.354171 10.030879 3.813589 5.903809 47 H 6.790837 10.838774 14.473879 8.408014 9.645210 48 H 7.106840 9.817248 12.278596 6.077088 8.032456 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599965 10.634637 12.740135 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312941 4.119674 11.709761 1.531702 14 C 3.005868 5.362142 6.863079 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269157 12.831145 2.571201 17 C 5.436371 3.613946 4.437410 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720261 14.123171 3.861224 20 C 6.778788 4.599149 4.873432 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276191 3.504229 22 C 2.313608 6.414444 7.920001 7.772180 4.748266 23 C 7.356619 5.202486 4.986709 14.370199 4.327774 24 C 2.446590 6.672721 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822394 6.432176 8.561844 4.835151 5.497374 28 C 4.866611 8.728566 10.688995 3.509380 7.856299 29 C 4.206440 7.441845 9.605060 3.512157 6.788258 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455179 9.663371 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953556 2.712287 4.211969 9.330940 2.162197 34 H 3.973511 3.297852 3.919329 10.965391 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747539 11.012166 2.760225 37 H 3.260155 6.373504 7.828248 10.151666 3.496611 38 H 3.737461 1.954486 4.043845 9.561800 1.929021 39 H 5.191932 3.529783 4.784932 11.344980 2.702396 40 H 7.569075 5.850881 5.236975 14.979461 4.725561 41 H 7.516982 5.197804 5.490191 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886823 3.901783 43 H 3.356844 7.249098 8.657725 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075457 46 H 2.442590 5.653240 7.839038 5.658782 4.695858 47 H 5.834818 9.696405 11.598138 3.486759 8.845934 48 H 4.840888 7.556546 9.770843 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396476 5.990202 5.385979 22 C 3.912638 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132155 26 C 6.151213 6.637912 8.276406 6.579977 4.721816 27 C 5.188906 5.691289 6.947875 5.362875 4.108238 28 C 7.339018 7.754992 9.366538 7.651542 5.968497 29 C 6.549920 6.958951 8.211044 6.628860 5.493890 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217864 10.634232 8.980401 7.705778 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724198 3.888082 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700770 6.235149 5.545710 43 H 4.950126 5.342575 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796292 7.180837 6.979217 45 H 6.339363 6.839668 8.562712 6.878836 4.850317 46 H 4.528531 5.065590 6.081779 4.610956 3.695194 47 H 8.283083 8.673919 10.361687 8.623979 6.869058 48 H 7.013781 7.379093 8.447618 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105995 6.802417 4.128203 4.726013 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579965 4.102867 7.257722 5.179112 4.750252 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803245 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914798 4.173434 4.657470 4.199277 5.170902 35 H 4.579858 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581054 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598904 7.064414 3.955753 5.098704 43 H 7.547696 8.272068 2.218150 8.899717 9.537154 44 H 5.461503 4.629229 7.980421 5.938688 5.163158 45 H 9.233687 9.480853 2.741198 10.605519 10.828771 46 H 7.242440 6.469271 2.659850 8.498590 7.836121 47 H 11.216991 11.087237 4.657331 12.584801 12.469897 48 H 9.665536 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231825 7.962366 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909256 3.766182 9.655546 1.402996 7.705271 28 C 9.945710 4.417375 12.136949 2.424392 9.959438 29 C 9.056375 4.950156 10.877010 2.424381 8.658262 30 C 10.014956 5.216376 12.062681 2.800118 9.744613 31 C 11.244023 6.622179 13.321774 4.229539 10.822219 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253467 3.760960 6.105836 4.568849 3.887184 34 H 2.649698 4.450338 5.155370 5.915378 4.131559 35 H 6.296460 4.862256 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341031 6.371067 6.410203 37 H 6.875436 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577224 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608500 8.508620 2.163202 9.947129 5.903383 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883924 4.799559 8.189710 3.146438 43 H 7.554101 1.081048 9.791566 2.946808 8.431137 44 H 3.131292 8.473992 5.779868 8.548410 1.081036 45 H 9.104960 2.747015 11.315090 2.163251 9.557830 46 H 7.242760 4.021108 8.730730 2.146168 6.928702 47 H 10.835027 5.085875 13.139145 3.409993 10.907971 48 H 9.348544 5.891259 11.011166 3.410030 8.717501 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126237 8.077303 7.504472 8.383432 33 H 5.683147 4.819699 6.764299 6.054468 6.927082 34 H 6.965104 6.346838 8.177168 7.655775 8.485116 35 H 6.172715 4.650627 7.109567 5.830357 6.966613 36 H 7.656107 6.331382 8.707999 7.563925 8.671665 37 H 6.517085 5.586054 7.614779 6.830823 7.755659 38 H 6.852675 5.113901 7.689467 6.183303 7.402093 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132542 10.166388 12.354936 11.488464 12.522098 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227415 8.454236 10.345861 9.660423 10.545991 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726318 8.140515 10.438777 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318475 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472626 40 H 13.870785 4.519248 6.127351 4.671393 6.490543 41 H 12.856729 5.778097 6.575076 6.176301 5.531637 42 H 11.823676 4.719346 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580340 5.216324 5.924737 44 H 11.079095 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848539 5.916308 7.000678 6.630311 46 H 4.602419 5.546955 4.307035 5.827675 3.809119 47 H 2.670549 8.961732 7.668999 9.029408 8.124978 48 H 2.672845 8.031254 6.531283 8.177493 6.058503 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634548 2.417975 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239771 4.198406 43 H 6.851317 5.681490 6.554665 8.256402 9.349852 44 H 7.084247 8.241196 3.660987 4.503364 6.693392 45 H 7.965605 6.714159 7.399062 9.219557 11.192510 46 H 5.501267 4.985507 4.180593 5.836424 9.387930 47 H 9.694025 8.522921 8.729806 10.630686 13.272392 48 H 7.810880 7.253046 6.257798 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546615 0.000000 44 H 5.448613 4.162932 9.269426 0.000000 45 H 11.588276 9.300182 2.293900 10.228367 0.000000 46 H 8.327656 7.851275 4.769585 7.336090 4.296034 47 H 13.103422 11.190496 4.728493 11.396105 2.463272 48 H 10.347334 10.043446 6.330140 8.910703 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839583870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295974569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000659 -0.000000345 2 9 0.000000095 -0.000000039 0.000000156 3 9 -0.000000205 0.000000877 0.000000505 4 8 -0.000000073 0.000000279 0.000000169 5 7 0.000000084 0.000000047 0.000000584 6 7 -0.000000199 -0.000000180 -0.000000355 7 7 0.000000269 0.000000229 0.000000672 8 7 0.000000400 0.000000134 0.000001138 9 7 -0.000000119 -0.000000450 -0.000000588 10 6 -0.000000023 0.000000141 0.000000054 11 6 -0.000000152 0.000000081 -0.000000189 12 6 0.000000200 -0.000000112 0.000000291 13 6 -0.000000111 0.000000340 0.000000220 14 6 -0.000000259 0.000000208 -0.000000420 15 6 0.000000115 -0.000000194 -0.000000405 16 6 0.000000021 0.000000254 0.000000208 17 6 -0.000000178 0.000000625 0.000000321 18 6 -0.000000037 -0.000000517 -0.000000500 19 6 -0.000000037 0.000000410 0.000000363 20 6 -0.000000190 0.000000815 0.000000390 21 6 0.000000370 0.000000018 0.000000836 22 6 0.000000100 -0.000000651 -0.000000324 23 6 -0.000000194 0.000000685 0.000000385 24 6 0.000000096 -0.000000454 -0.000000406 25 6 0.000000290 0.000000311 0.000000891 26 6 0.000000107 -0.000000676 -0.000000570 27 6 -0.000000133 -0.000000226 -0.000000443 28 6 0.000000018 -0.000000673 -0.000000618 29 6 -0.000000006 -0.000000203 -0.000000436 30 6 0.000000013 -0.000000429 -0.000000548 31 6 -0.000000016 -0.000000440 -0.000000601 32 1 -0.000000058 -0.000000060 -0.000000227 33 1 0.000000241 -0.000000208 0.000000254 34 1 0.000000231 -0.000000251 0.000000236 35 1 -0.000000351 0.000000302 -0.000000362 36 1 -0.000000342 0.000000406 -0.000000316 37 1 -0.000000359 0.000000145 -0.000000614 38 1 -0.000000006 0.000000325 0.000000329 39 1 -0.000000231 0.000000702 0.000000281 40 1 -0.000000011 0.000000327 0.000000350 41 1 -0.000000317 0.000001032 0.000000445 42 1 0.000000417 -0.000000099 0.000000690 43 1 0.000000203 -0.000000892 -0.000000500 44 1 0.000000284 0.000000480 0.000001087 45 1 0.000000126 -0.000000843 -0.000000696 46 1 -0.000000145 -0.000000037 -0.000000286 47 1 0.000000091 -0.000000862 -0.000000740 48 1 -0.000000162 -0.000000019 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 69 DE= 2.73D-12 DEPred=-2.20D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00342 0.00372 0.00543 0.00582 Eigenvalues --- 0.00858 0.01001 0.01325 0.01430 0.01513 Eigenvalues --- 0.01815 0.01878 0.01897 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02490 0.02508 0.02607 0.02799 0.03974 Eigenvalues --- 0.04238 0.04877 0.05094 0.05428 0.05624 Eigenvalues --- 0.05674 0.05708 0.05974 0.06445 0.06653 Eigenvalues --- 0.07351 0.07972 0.08304 0.09241 0.12538 Eigenvalues --- 0.14658 0.15368 0.15797 0.15936 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16025 0.16083 0.16169 0.16792 0.17114 Eigenvalues --- 0.17388 0.19456 0.20480 0.22022 0.22262 Eigenvalues --- 0.22673 0.22806 0.23380 0.23880 0.24101 Eigenvalues --- 0.24551 0.24604 0.24801 0.24996 0.25100 Eigenvalues --- 0.25136 0.25328 0.25864 0.26287 0.27646 Eigenvalues --- 0.27701 0.28917 0.29671 0.30762 0.31733 Eigenvalues --- 0.32933 0.33132 0.34228 0.34449 0.34457 Eigenvalues --- 0.34551 0.34657 0.34754 0.34828 0.35342 Eigenvalues --- 0.35347 0.35357 0.35460 0.35467 0.35534 Eigenvalues --- 0.35682 0.35899 0.35950 0.36058 0.36203 Eigenvalues --- 0.37011 0.41237 0.41711 0.42445 0.42820 Eigenvalues --- 0.43408 0.44738 0.44820 0.45363 0.46064 Eigenvalues --- 0.46465 0.47007 0.47154 0.47454 0.47672 Eigenvalues --- 0.48170 0.49115 0.49644 0.51302 0.52333 Eigenvalues --- 0.53217 0.53718 0.54904 0.56275 0.60607 Eigenvalues --- 0.64815 0.67171 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.21921731D-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: 0.51454 0.48546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 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3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.695417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671838 2.621706 2 9 0 -3.554165 -0.958768 1.771968 3 9 0 -6.963783 -0.889616 -1.441931 4 8 0 -0.771347 0.245915 -1.229452 5 7 0 -2.101967 1.983029 0.745701 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372879 8 7 0 -3.686369 3.488529 0.624282 9 7 0 8.584635 0.992327 -1.721470 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290947 12 6 0 -1.349059 0.787612 1.042879 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803573 -2.548625 -0.906787 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236793 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934680 0.187754 20 6 0 -4.761710 -0.391408 -2.121648 21 6 0 -3.218924 2.462675 1.314813 22 6 0 2.395879 -1.261431 2.404871 23 6 0 -5.668769 -0.737681 -1.129735 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579435 -0.398380 26 6 0 5.127242 -0.656761 1.224535 27 6 0 3.959576 -0.086107 -0.813453 28 6 0 6.326038 -0.253763 0.657974 29 6 0 5.153744 0.318120 -1.390293 30 6 0 6.345015 0.238215 -0.655518 31 6 0 7.579641 0.653817 -1.243926 32 1 0 -1.545339 -2.022941 1.050769 33 1 0 -0.293426 1.048736 1.149658 34 1 0 -1.717345 0.385038 1.985321 35 1 0 -0.124130 -2.144602 -1.658515 36 1 0 -1.791735 -2.677202 -1.356492 37 1 0 -0.434535 -3.527914 -0.590882 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690567 0.027774 -2.526459 40 1 0 -5.988685 -1.203345 0.958387 41 1 0 -5.104449 -0.247463 -3.140511 42 1 0 -3.640789 2.041827 2.216526 43 1 0 3.077526 -1.238512 3.243618 44 1 0 -2.874534 4.321616 -1.181329 45 1 0 5.129663 -1.051956 2.235722 46 1 0 3.029797 -0.028367 -1.369654 47 1 0 7.251791 -0.321635 1.220387 48 1 0 5.173436 0.698110 -2.406818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881579 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781289 15.664391 9.398596 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468090 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021853 5.085916 6.193115 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452149 7.710982 27 C 4.964233 7.993888 10.970888 4.760769 6.592010 28 C 6.083332 9.967770 13.469716 7.361041 8.720219 29 C 6.283835 9.351899 12.177675 5.927713 7.744659 30 C 6.763165 10.262516 13.379632 7.139473 8.738382 31 C 8.188651 11.647218 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034584 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591287 44 H 7.968120 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696702 12.641318 6.965186 7.982968 46 H 4.883531 7.354182 10.030883 3.813605 5.903850 47 H 6.790837 10.838767 14.473876 8.408006 9.645185 48 H 7.106842 9.817256 12.278598 6.077098 8.032490 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634643 12.740138 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269162 12.831145 2.571201 17 C 5.436372 3.613945 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371307 19 C 6.824709 5.032819 4.720266 14.123171 3.861225 20 C 6.778789 4.599148 4.873438 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276195 3.504231 22 C 2.313607 6.414441 7.919997 7.772183 4.748265 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754725 4.038001 26 C 3.732184 7.880316 9.758251 4.832391 6.767388 27 C 2.822391 6.432200 8.561868 4.835151 5.497380 28 C 4.866613 8.728550 10.688975 3.509380 7.856295 29 C 4.206437 7.441868 9.605083 3.512157 6.788263 30 C 5.059975 8.535941 10.622199 2.592457 7.869071 31 C 6.455178 9.663376 11.766426 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712288 4.211967 9.330944 2.162198 34 H 3.973511 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282492 7.045061 9.256720 2.813202 36 H 4.037640 5.454534 6.747543 11.012162 2.760225 37 H 3.260156 6.373504 7.828251 10.151662 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490196 13.818169 4.710258 42 H 6.364526 3.226778 2.151805 12.886825 3.901785 43 H 3.356844 7.249097 8.657720 7.743190 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091336 8.317801 10.046650 5.636958 7.075449 46 H 2.442583 5.653287 7.839083 5.658782 4.695871 47 H 5.834820 9.696379 11.598105 3.486759 8.845927 48 H 4.840884 7.556584 9.770883 3.491782 7.107904 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151216 6.637898 8.276403 6.579988 4.721818 27 C 5.188902 5.691306 6.947880 5.362862 4.108236 28 C 7.339020 7.754981 9.366535 7.651550 5.968498 29 C 6.549917 6.958966 8.211048 6.628848 5.493888 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217866 10.634232 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959782 2.864006 3.700775 6.235152 5.545710 43 H 4.950125 5.342573 7.142231 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339369 6.839644 8.562707 6.878857 4.850322 46 H 4.528525 5.065622 6.081788 4.610929 3.695190 47 H 8.283086 8.673901 10.361682 8.623992 6.869060 48 H 7.013776 7.379117 8.447625 6.965344 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128208 4.726017 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090145 9.070490 2.508880 10.458049 10.443118 27 C 8.026733 7.446675 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340705 8.603733 3.756219 10.622169 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598909 7.064411 3.955760 5.098710 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242449 6.469277 2.659850 8.498597 7.836126 47 H 11.216986 11.087233 4.657331 12.584796 12.469895 48 H 9.665543 8.670942 4.626316 10.889429 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962364 0.000000 26 C 8.910529 3.036308 11.050022 1.402751 9.138047 27 C 7.909278 3.766185 9.655548 1.402996 7.705296 28 C 9.945692 4.417375 12.136947 2.424393 9.959419 29 C 9.056395 4.950159 10.877013 2.424381 8.658287 30 C 10.014957 5.216378 12.062681 2.800118 9.744616 31 C 11.244026 6.622181 13.321774 4.229539 10.822222 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568849 3.887184 34 H 2.649698 4.450335 5.155369 5.915378 4.131559 35 H 6.296462 4.862257 5.744743 4.853032 6.445234 36 H 5.965826 5.804168 4.341032 6.371067 6.410206 37 H 6.875438 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577222 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608505 8.508619 2.163202 9.947129 5.903385 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799565 8.189707 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779870 8.548409 1.081036 45 H 9.104923 2.747011 11.315088 2.163252 9.557793 46 H 7.242801 4.021112 8.730736 2.146168 6.928750 47 H 10.834998 5.085873 13.139142 3.409993 10.907941 48 H 9.348579 5.891263 11.011170 3.410030 8.717543 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504470 8.383432 33 H 5.683130 4.819720 6.764286 6.054487 6.927085 34 H 6.965092 6.346853 8.177159 7.655789 8.485119 35 H 6.172727 4.650611 7.109575 5.830343 6.966610 36 H 7.656117 6.331370 8.708007 7.563913 8.671663 37 H 6.517103 5.586035 7.614793 6.830805 7.755657 38 H 6.852664 5.113916 7.689458 6.183316 7.402093 39 H 8.698085 6.868170 9.566559 7.931481 9.229651 40 H 11.132539 10.166392 12.354933 11.488467 12.522099 41 H 11.131426 9.359369 12.045106 10.421789 11.726095 42 H 9.227394 8.454255 10.345843 9.660442 10.545992 43 H 2.935382 4.308814 4.267098 5.311019 5.297214 44 H 9.726296 8.140541 10.438757 8.973567 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063132 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531639 42 H 11.823678 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580338 5.216322 5.924737 44 H 11.079099 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916278 7.000655 6.630332 46 H 4.602419 5.546949 4.307075 5.827702 3.809087 47 H 2.670549 8.961736 7.668978 9.029391 8.124992 48 H 2.672845 8.031249 6.531312 8.177515 6.058480 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013103 4.499983 5.239775 4.198413 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503365 6.693393 45 H 7.965625 6.714192 7.399044 9.219555 11.192505 46 H 5.501243 4.985470 4.180623 5.836430 9.387937 47 H 9.694038 8.522942 8.729791 10.630683 13.272388 48 H 7.810860 7.253017 6.257819 7.893428 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300145 2.293888 10.228328 0.000000 46 H 8.327659 7.851313 4.769593 7.336140 4.296035 47 H 13.103420 11.190467 4.728490 11.396073 2.463271 48 H 10.347335 10.043478 6.330148 8.910748 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837612851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294003872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000107 -0.000000563 -0.000000398 2 9 0.000000097 -0.000000038 0.000000163 3 9 -0.000000201 0.000000871 0.000000502 4 8 -0.000000086 0.000000301 0.000000124 5 7 0.000000329 0.000000018 0.000000513 6 7 0.000000012 -0.000000182 -0.000000332 7 7 0.000000164 0.000000213 0.000000754 8 7 0.000000345 0.000000258 0.000000968 9 7 -0.000000014 -0.000000416 -0.000000639 10 6 -0.000000019 0.000000160 0.000000125 11 6 -0.000000078 0.000000006 -0.000000201 12 6 0.000000173 -0.000000070 0.000000293 13 6 -0.000000064 0.000000332 0.000000226 14 6 -0.000000304 0.000000230 -0.000000393 15 6 -0.000000117 -0.000000263 -0.000000259 16 6 -0.000000020 0.000000238 0.000000249 17 6 -0.000000185 0.000000626 0.000000274 18 6 0.000000107 -0.000000441 -0.000000377 19 6 -0.000000054 0.000000415 0.000000325 20 6 -0.000000231 0.000000806 0.000000386 21 6 0.000000371 -0.000000007 0.000000794 22 6 0.000000130 -0.000000667 -0.000000538 23 6 -0.000000155 0.000000697 0.000000419 24 6 -0.000000067 -0.000000448 -0.000000520 25 6 0.000000311 0.000000282 0.000000968 26 6 0.000000036 -0.000000700 -0.000000611 27 6 -0.000000027 -0.000000202 -0.000000345 28 6 0.000000085 -0.000000688 -0.000000647 29 6 -0.000000138 -0.000000205 -0.000000397 30 6 -0.000000044 -0.000000437 -0.000000563 31 6 -0.000000113 -0.000000462 -0.000000547 32 1 -0.000000064 -0.000000076 -0.000000231 33 1 0.000000200 -0.000000213 0.000000237 34 1 0.000000235 -0.000000242 0.000000248 35 1 -0.000000328 0.000000317 -0.000000391 36 1 -0.000000355 0.000000401 -0.000000330 37 1 -0.000000351 0.000000135 -0.000000618 38 1 -0.000000006 0.000000312 0.000000334 39 1 -0.000000223 0.000000705 0.000000269 40 1 -0.000000000 0.000000331 0.000000350 41 1 -0.000000306 0.000001031 0.000000450 42 1 0.000000382 -0.000000127 0.000000776 43 1 0.000000207 -0.000000898 -0.000000519 44 1 0.000000272 0.000000458 0.000001116 45 1 0.000000139 -0.000000899 -0.000000663 46 1 -0.000000104 -0.000000008 -0.000000274 47 1 0.000000101 -0.000000887 -0.000000737 48 1 -0.000000151 -0.000000003 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 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 70 DE= 3.41D-11 DEPred=-1.70D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00319 0.00363 0.00542 0.00566 Eigenvalues --- 0.00850 0.00999 0.01295 0.01430 0.01513 Eigenvalues --- 0.01815 0.01874 0.01900 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02488 0.02508 0.02604 0.02798 0.03973 Eigenvalues --- 0.04238 0.04876 0.05090 0.05429 0.05622 Eigenvalues --- 0.05674 0.05708 0.05970 0.06433 0.06635 Eigenvalues --- 0.07351 0.07966 0.08297 0.09238 0.12512 Eigenvalues --- 0.14651 0.15339 0.15774 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16081 0.16169 0.16776 0.17115 Eigenvalues --- 0.17388 0.19470 0.20452 0.22005 0.22235 Eigenvalues --- 0.22649 0.22758 0.23367 0.23873 0.24075 Eigenvalues --- 0.24552 0.24605 0.24806 0.24993 0.25088 Eigenvalues --- 0.25136 0.25324 0.25862 0.26292 0.27642 Eigenvalues --- 0.27691 0.28900 0.29671 0.30756 0.31723 Eigenvalues --- 0.32927 0.33124 0.34225 0.34448 0.34456 Eigenvalues --- 0.34553 0.34655 0.34753 0.34827 0.35341 Eigenvalues --- 0.35348 0.35354 0.35460 0.35469 0.35534 Eigenvalues --- 0.35684 0.35899 0.35945 0.36059 0.36209 Eigenvalues --- 0.37001 0.41242 0.41713 0.42462 0.42811 Eigenvalues --- 0.43385 0.44703 0.44810 0.45365 0.46073 Eigenvalues --- 0.46464 0.46998 0.47147 0.47457 0.47666 Eigenvalues --- 0.48170 0.49104 0.49638 0.51276 0.52347 Eigenvalues --- 0.53199 0.53717 0.54886 0.56273 0.60623 Eigenvalues --- 0.64821 0.67150 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.33767631D-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= 1.71769859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 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-0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95722 0.00000 0.00000 0.00002 0.00002 -2.95720 D90 0.18736 0.00000 0.00000 0.00002 0.00002 0.18738 D91 0.20195 0.00000 0.00000 0.00002 0.00002 0.20198 D92 -2.93665 0.00000 0.00000 0.00002 0.00002 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.444605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621709 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963783 -0.889620 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101966 1.983030 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372887 8 7 0 -3.686370 3.488528 0.624269 9 7 0 8.584634 0.992333 -1.721467 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349058 0.787614 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423574 -0.236798 -1.772291 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934679 0.187757 20 6 0 -4.761710 -0.391413 -2.121646 21 6 0 -3.218925 2.462677 1.314804 22 6 0 2.395880 -1.261429 2.404873 23 6 0 -5.668769 -0.737683 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579433 -0.398392 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959571 -0.086081 -0.813443 28 6 0 6.326042 -0.253787 0.657965 29 6 0 5.153739 0.318147 -1.390282 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579639 0.653822 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124131 -2.144607 -1.658511 36 1 0 -1.791736 -2.677206 -1.356486 37 1 0 -0.434536 -3.527916 -0.590875 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203342 0.958391 41 1 0 -5.104450 -0.247472 -3.140510 42 1 0 -3.640791 2.041831 2.216517 43 1 0 3.077528 -1.238508 3.243619 44 1 0 -2.874532 4.321612 -1.181343 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029790 -0.028323 -1.369637 47 1 0 7.251798 -0.321679 1.220371 48 1 0 5.173428 0.698159 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594898 5.846263 4.737954 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012347 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302824 5.604724 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875436 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710993 27 C 4.964232 7.993883 10.970886 4.760764 6.591993 28 C 6.083331 9.967772 13.469717 7.361044 8.720228 29 C 6.283833 9.351895 12.177673 5.927709 7.744643 30 C 6.763164 10.262514 13.379632 7.139472 8.738378 31 C 8.188649 11.647216 14.626434 8.360955 9.972907 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034581 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084876 6.591289 44 H 7.968121 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982990 46 H 4.883529 7.354174 10.030880 3.813593 5.903820 47 H 6.790837 10.838771 14.473878 8.408011 9.645201 48 H 7.106841 9.817249 12.278596 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634636 12.740133 0.000000 10 C 3.179292 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312941 4.119676 11.709760 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831144 2.571201 17 C 5.436372 3.613946 4.437412 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720263 14.123170 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276190 3.504229 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754719 4.038000 26 C 3.732182 7.880327 9.758266 4.832391 6.767391 27 C 2.822393 6.432181 8.561849 4.835151 5.497375 28 C 4.866611 8.728559 10.688987 3.509380 7.856297 29 C 4.206439 7.441849 9.605064 3.512157 6.788259 30 C 5.059976 8.535937 10.622195 2.592457 7.869070 31 C 6.455178 9.663370 11.766421 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330940 2.162197 34 H 3.973510 3.297852 3.919329 10.965391 2.202718 35 H 2.756946 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260156 6.373504 7.828249 10.151666 3.496611 38 H 3.737460 1.954485 4.043845 9.561799 1.929021 39 H 5.191933 3.529782 4.784933 11.344979 2.702396 40 H 7.569074 5.850882 5.236978 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818169 4.710258 42 H 6.364526 3.226778 2.151805 12.886822 3.901783 43 H 3.356844 7.249097 8.657723 7.743187 5.761917 44 H 7.130101 2.102444 2.147869 11.945221 4.873142 45 H 4.091332 8.317823 10.046677 5.636958 7.075455 46 H 2.442587 5.653252 7.839050 5.658782 4.695861 47 H 5.834819 9.696395 11.598126 3.486759 8.845931 48 H 4.840887 7.556555 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579981 4.721816 27 C 5.188905 5.691293 6.947876 5.362872 4.108237 28 C 7.339019 7.754988 9.366536 7.651545 5.968497 29 C 6.549919 6.958954 8.211045 6.628857 5.493889 30 C 7.514188 7.898426 9.341685 7.676715 6.294983 31 C 8.887422 9.217863 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878842 4.850318 46 H 4.528529 5.065598 6.081781 4.610948 3.695192 47 H 8.283084 8.673913 10.361685 8.623983 6.869058 48 H 7.013780 7.379099 8.447619 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257720 5.179114 4.750253 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066253 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600168 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064412 3.955756 5.098706 43 H 7.547695 8.272068 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163159 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469273 2.659850 8.498592 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469897 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962364 0.000000 26 C 8.910542 3.036309 11.050024 1.402751 9.138061 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945703 4.417375 12.136949 2.424393 9.959430 29 C 9.056379 4.950157 10.877011 2.424381 8.658267 30 C 10.014954 5.216377 12.062681 2.800118 9.744612 31 C 11.244022 6.622180 13.321774 4.229539 10.822217 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568848 3.887184 34 H 2.649698 4.450337 5.155369 5.915377 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799561 8.189708 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548408 1.081036 45 H 9.104948 2.747014 11.315090 2.163251 9.557818 46 H 7.242771 4.021109 8.730732 2.146168 6.928715 47 H 10.835017 5.085874 13.139144 3.409993 10.907960 48 H 9.348553 5.891260 11.011167 3.410030 8.717511 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819704 6.764294 6.054473 6.927082 34 H 6.965100 6.346841 8.177165 7.655778 8.485116 35 H 6.172719 4.650622 7.109570 5.830353 6.966612 36 H 7.656110 6.331379 8.708002 7.563922 8.671664 37 H 6.517091 5.586049 7.614784 6.830818 7.755659 38 H 6.852671 5.113905 7.689463 6.183306 7.402092 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132541 10.166389 12.354934 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227407 8.454240 10.345854 9.660427 10.545990 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726310 8.140521 10.438769 8.973546 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238344 3.318474 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823674 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580339 5.216323 5.924737 44 H 11.079093 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916298 7.000671 6.630318 46 H 4.602419 5.546953 4.307046 5.827682 3.809110 47 H 2.670549 8.961734 7.668992 9.029402 8.124983 48 H 2.672845 8.031253 6.531290 8.177499 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851317 5.681490 6.554665 8.256402 9.349851 44 H 7.084248 8.241196 3.660987 4.503364 6.693393 45 H 7.965612 6.714170 7.399056 9.219556 11.192508 46 H 5.501260 4.985497 4.180601 5.836426 9.387932 47 H 9.694029 8.522928 8.729801 10.630686 13.272390 48 H 7.810874 7.253038 6.257803 7.893425 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588277 9.300170 2.293897 10.228353 0.000000 46 H 8.327657 7.851285 4.769587 7.336102 4.296034 47 H 13.103421 11.190486 4.728492 11.396093 2.463271 48 H 10.347334 10.043454 6.330142 8.910714 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839270571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295661385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000603 -0.000000373 2 9 0.000000089 -0.000000039 0.000000156 3 9 -0.000000199 0.000000873 0.000000505 4 8 -0.000000083 0.000000274 0.000000141 5 7 0.000000211 0.000000025 0.000000594 6 7 -0.000000109 -0.000000185 -0.000000353 7 7 0.000000223 0.000000211 0.000000673 8 7 0.000000420 0.000000161 0.000001030 9 7 -0.000000063 -0.000000433 -0.000000612 10 6 0.000000002 0.000000124 0.000000087 11 6 -0.000000124 0.000000047 -0.000000194 12 6 0.000000201 -0.000000091 0.000000302 13 6 -0.000000087 0.000000336 0.000000202 14 6 -0.000000287 0.000000212 -0.000000407 15 6 0.000000018 -0.000000219 -0.000000329 16 6 -0.000000009 0.000000237 0.000000241 17 6 -0.000000179 0.000000625 0.000000302 18 6 -0.000000012 -0.000000466 -0.000000445 19 6 -0.000000034 0.000000413 0.000000351 20 6 -0.000000214 0.000000811 0.000000394 21 6 0.000000343 0.000000029 0.000000811 22 6 0.000000120 -0.000000680 -0.000000410 23 6 -0.000000178 0.000000697 0.000000390 24 6 0.000000018 -0.000000452 -0.000000457 25 6 0.000000246 0.000000352 0.000000966 26 6 0.000000162 -0.000000673 -0.000000589 27 6 -0.000000062 -0.000000188 -0.000000459 28 6 0.000000054 -0.000000632 -0.000000750 29 6 0.000000054 -0.000000209 -0.000000359 30 6 0.000000046 -0.000000423 -0.000000568 31 6 -0.000000247 -0.000000511 -0.000000491 32 1 -0.000000060 -0.000000067 -0.000000233 33 1 0.000000216 -0.000000207 0.000000245 34 1 0.000000228 -0.000000245 0.000000242 35 1 -0.000000335 0.000000314 -0.000000380 36 1 -0.000000349 0.000000405 -0.000000324 37 1 -0.000000357 0.000000141 -0.000000614 38 1 -0.000000011 0.000000327 0.000000329 39 1 -0.000000223 0.000000704 0.000000276 40 1 -0.000000008 0.000000328 0.000000348 41 1 -0.000000312 0.000001033 0.000000448 42 1 0.000000407 -0.000000111 0.000000725 43 1 0.000000215 -0.000000901 -0.000000498 44 1 0.000000288 0.000000461 0.000001103 45 1 0.000000117 -0.000000862 -0.000000665 46 1 -0.000000136 -0.000000042 -0.000000281 47 1 0.000000052 -0.000000863 -0.000000739 48 1 -0.000000173 -0.000000040 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000033 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 71 DE= -1.64D-11 DEPred=-2.44D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00341 0.00372 0.00543 0.00582 Eigenvalues --- 0.00859 0.01001 0.01321 0.01429 0.01513 Eigenvalues --- 0.01815 0.01876 0.01897 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02490 0.02508 0.02603 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05092 0.05428 0.05623 Eigenvalues --- 0.05675 0.05708 0.05976 0.06443 0.06653 Eigenvalues --- 0.07351 0.07974 0.08304 0.09240 0.12533 Eigenvalues --- 0.14656 0.15349 0.15792 0.15936 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16025 0.16081 0.16169 0.16791 0.17118 Eigenvalues --- 0.17385 0.19458 0.20476 0.22016 0.22261 Eigenvalues --- 0.22667 0.22803 0.23378 0.23875 0.24093 Eigenvalues --- 0.24550 0.24580 0.24804 0.24995 0.25100 Eigenvalues --- 0.25129 0.25329 0.25865 0.26293 0.27645 Eigenvalues --- 0.27714 0.28904 0.29674 0.30767 0.31739 Eigenvalues --- 0.32918 0.33125 0.34231 0.34449 0.34457 Eigenvalues --- 0.34549 0.34658 0.34756 0.34827 0.35341 Eigenvalues --- 0.35350 0.35360 0.35460 0.35469 0.35534 Eigenvalues --- 0.35683 0.35899 0.35944 0.36069 0.36213 Eigenvalues --- 0.37012 0.41270 0.41736 0.42468 0.42813 Eigenvalues --- 0.43380 0.44734 0.44813 0.45358 0.46101 Eigenvalues --- 0.46462 0.46996 0.47142 0.47445 0.47671 Eigenvalues --- 0.48150 0.49124 0.49636 0.51321 0.52362 Eigenvalues --- 0.53223 0.53722 0.54890 0.56281 0.60636 Eigenvalues --- 0.64833 0.67151 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.19961248D-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= 1.31313551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.045694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671853 2.621698 2 9 0 -3.554165 -0.958781 1.771962 3 9 0 -6.963784 -0.889603 -1.441935 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101966 1.983024 0.745714 6 7 0 1.547138 -1.082996 0.259972 7 7 0 -1.827006 2.687797 -0.372863 8 7 0 -3.686364 3.488528 0.624305 9 7 0 8.584634 0.992321 -1.721476 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600219 0.290939 12 6 0 -1.349059 0.787605 1.042885 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803573 -2.548621 -0.906800 15 6 0 0.480109 -1.430939 0.907692 16 6 0 -3.931949 -0.771252 0.483794 17 6 0 -3.423574 -0.236780 -1.772293 18 6 0 2.643291 -0.980275 1.083768 19 6 0 -5.275577 -0.934681 0.187749 20 6 0 -4.761711 -0.391391 -2.121649 21 6 0 -3.218921 2.462669 1.314829 22 6 0 2.395876 -1.261441 2.404868 23 6 0 -5.668770 -0.737671 -1.129739 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805263 3.579439 -0.398358 26 6 0 5.127232 -0.656698 1.224556 27 6 0 3.959584 -0.086168 -0.813477 28 6 0 6.326028 -0.253701 0.657994 29 6 0 5.153753 0.318056 -1.390318 30 6 0 6.345014 0.238213 -0.655522 31 6 0 7.579639 0.653813 -1.243931 32 1 0 -1.545339 -2.022948 1.050759 33 1 0 -0.293425 1.048727 1.149665 34 1 0 -1.717346 0.385025 1.985323 35 1 0 -0.124128 -2.144596 -1.658525 36 1 0 -1.791735 -2.677195 -1.356507 37 1 0 -0.434537 -3.527913 -0.590899 38 1 0 -0.965735 1.199990 -1.302734 39 1 0 -2.690567 0.027792 -2.526458 40 1 0 -5.988686 -1.203351 0.958380 41 1 0 -5.104450 -0.247438 -3.140511 42 1 0 -3.640786 2.041817 2.216540 43 1 0 3.077523 -1.238531 3.243616 44 1 0 -2.874529 4.321624 -1.181302 45 1 0 5.129648 -1.051839 2.235765 46 1 0 3.029813 -0.028474 -1.369694 47 1 0 7.251773 -0.321523 1.220425 48 1 0 5.173451 0.697998 -2.406861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998685 3.437483 6.055994 2.947770 0.000000 6 N 2.562566 5.322108 8.681571 3.059373 4.790864 7 N 5.881577 4.569561 6.350369 2.794802 1.350379 8 N 7.089615 4.594905 5.846268 4.737958 2.188973 9 N 9.349293 12.781289 15.664389 9.398594 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813388 12 C 3.595797 2.905841 6.364942 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155613 6.402103 2.813291 4.995241 15 C 1.751118 4.152742 7.824662 2.990881 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235586 9.933946 4.302822 5.604719 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875431 3.468095 5.732493 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050911 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599001 11.068319 5.074719 6.554343 25 C 7.021852 5.085920 6.193116 3.992478 2.086161 26 C 4.709569 8.703882 12.383743 6.452138 7.710948 27 C 4.964236 7.993896 10.970891 4.760779 6.592042 28 C 6.083333 9.967762 13.469713 7.361032 8.720190 29 C 6.283837 9.351907 12.177676 5.927721 7.744688 30 C 6.763167 10.262516 13.379631 7.139471 8.738381 31 C 8.188653 11.647217 14.626431 8.360953 9.972911 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394989 3.353958 2.058681 35 H 4.393229 4.993952 6.957213 2.513477 5.170053 36 H 4.824478 3.980757 5.472922 3.098700 5.121837 37 H 3.893428 4.681413 7.093378 3.842266 5.910776 38 H 5.155365 4.562239 6.353139 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857005 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598972 4.761444 5.393757 42 H 5.761691 3.034591 5.746301 4.830505 2.129497 43 H 2.451892 6.798772 11.086206 6.084875 6.591284 44 H 7.968118 6.088215 6.629240 4.586618 3.127186 45 H 4.444326 8.696688 12.641316 6.965172 7.982911 46 H 4.883534 7.354199 10.030889 3.813629 5.903916 47 H 6.790837 10.838754 14.473871 8.407992 9.645140 48 H 7.106845 9.817269 12.278601 6.077112 8.032541 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599962 10.634643 12.740138 0.000000 10 C 3.179291 2.946703 4.380061 10.275985 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556885 12 C 3.535541 2.417335 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119682 11.709759 1.531703 14 C 3.005870 5.362143 6.863085 10.066796 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269167 12.831144 2.571201 17 C 5.436373 3.613943 4.437416 12.071053 2.543256 18 C 1.375043 5.963227 7.761819 6.860035 4.371306 19 C 6.824708 5.032820 4.720271 14.123169 3.861225 20 C 6.778790 4.599146 4.873439 13.423848 3.838359 21 C 6.033223 2.199185 1.322011 12.276195 3.504232 22 C 2.313607 6.414437 7.919991 7.772186 4.748263 23 C 7.356621 5.202484 4.986718 14.370196 4.327774 24 C 2.446589 6.672717 8.631292 5.392572 5.466033 25 C 6.412105 1.323882 1.352939 11.754725 4.038002 26 C 3.732188 7.880280 9.758211 4.832390 6.767378 27 C 2.822385 6.432235 8.561904 4.835151 5.497390 28 C 4.866615 8.728518 10.688939 3.509380 7.856286 29 C 4.206433 7.441900 9.605116 3.512157 6.788271 30 C 5.059975 8.535940 10.622197 2.592457 7.869070 31 C 6.455177 9.663375 11.766425 1.163035 9.183520 32 H 3.327501 4.929214 5.928087 10.926733 2.142093 33 H 2.953552 2.712289 4.211967 9.330947 2.162198 34 H 3.973509 3.297852 3.919329 10.965398 2.202718 35 H 2.756947 5.282494 7.045064 9.256713 2.813203 36 H 4.037641 5.454534 6.747546 11.012156 2.760224 37 H 3.260159 6.373504 7.828253 10.151658 3.496611 38 H 3.737459 1.954486 4.043848 9.561799 1.929021 39 H 5.191934 3.529778 4.784936 11.344975 2.702396 40 H 7.569075 5.850882 5.236986 14.979461 4.725561 41 H 7.516985 5.197800 5.490196 13.818165 4.710258 42 H 6.364524 3.226779 2.151805 12.886827 3.901787 43 H 3.356844 7.249094 8.657716 7.743198 5.761916 44 H 7.130100 2.102444 2.147869 11.945227 4.873144 45 H 4.091345 8.317742 10.046581 5.636956 7.075435 46 H 2.442571 5.653360 7.839156 5.658782 4.695891 47 H 5.834825 9.696329 11.598047 3.486759 8.845914 48 H 4.840877 7.556642 9.770944 3.491782 7.107917 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366455 5.851267 4.278194 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798991 2.525110 3.396483 5.990207 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196094 6.514634 24 C 4.919869 5.476760 6.968531 5.316928 3.575894 25 C 5.569040 3.462954 4.003260 6.466715 6.132154 26 C 6.151221 6.637873 8.276396 6.580007 4.721822 27 C 5.188897 5.691331 6.947887 5.362839 4.108232 28 C 7.339023 7.754961 9.366528 7.651565 5.968501 29 C 6.549911 6.958987 8.211054 6.628827 5.493885 30 C 7.514187 7.898429 9.341685 7.676710 6.294983 31 C 8.887420 9.217867 10.634231 8.980394 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219672 3.047593 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580774 4.896373 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608806 5.716212 3.426368 5.364928 6.998280 42 H 4.959783 2.864006 3.700778 6.235155 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180842 6.979217 45 H 6.339380 6.839602 8.562698 6.878893 4.850330 46 H 4.528514 5.065672 6.081802 4.610884 3.695183 47 H 8.283091 8.673869 10.361672 8.624016 6.869064 48 H 7.013767 7.379154 8.447633 6.965309 6.127486 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414276 4.106000 6.802410 4.128212 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579970 4.102869 7.257715 5.179117 4.750254 26 C 9.090139 9.070486 2.508881 10.458043 10.443115 27 C 8.026740 7.446679 2.476205 9.327949 8.824141 28 C 10.272502 10.047951 3.777796 11.631083 11.431680 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389083 9.843684 4.267622 11.710035 11.220752 31 C 11.727426 11.051833 5.697013 13.031869 12.416592 32 H 2.753924 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570083 5.448029 5.721976 34 H 2.914796 4.173432 4.657466 4.199274 5.170899 35 H 4.579859 3.813010 4.066255 5.604467 4.979496 36 H 3.405854 2.965030 5.338908 4.190255 3.825062 37 H 4.581052 4.600172 4.332205 5.546784 5.559262 38 H 3.984458 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316707 4.598910 7.064406 3.955765 5.098711 43 H 7.547693 8.272067 2.218151 8.899714 9.537153 44 H 5.461508 4.629231 7.980414 5.938693 5.163160 45 H 9.233671 9.480846 2.741202 10.605507 10.828768 46 H 7.242463 6.469287 2.659850 8.498607 7.836133 47 H 11.216975 11.087226 4.657332 12.584788 12.469889 48 H 9.665552 8.670947 4.626316 10.889436 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807841 2.538197 9.735806 0.000000 25 C 2.086456 7.638327 5.231828 7.962359 0.000000 26 C 8.910492 3.036306 11.050019 1.402751 9.138007 27 C 7.909311 3.766190 9.655552 1.402996 7.705333 28 C 9.945660 4.417375 12.136943 2.424393 9.959383 29 C 9.056426 4.950164 10.877015 2.424381 8.658321 30 C 10.014956 5.216382 12.062680 2.800119 9.744614 31 C 11.244026 6.622185 13.321772 4.229540 10.822221 32 H 4.794931 4.236352 4.838304 5.688421 5.922338 33 H 3.253465 3.760951 6.105836 4.568845 3.887185 34 H 2.649697 4.450332 5.155367 5.915376 4.131559 35 H 6.296465 4.862257 5.744746 4.853031 6.445237 36 H 5.965828 5.804169 4.341035 6.371067 6.410207 37 H 6.875439 4.703483 5.955921 5.380504 7.494789 38 H 3.677342 5.577219 5.089499 5.509240 3.140627 39 H 4.578567 7.200833 3.377343 7.303192 4.142000 40 H 4.608509 8.508618 2.163202 9.947129 5.903389 41 H 5.545265 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883914 4.799568 8.189703 3.146438 43 H 7.554092 1.081048 9.791564 2.946813 8.431131 44 H 3.131292 8.473984 5.779871 8.548403 1.081036 45 H 9.104860 2.747005 11.315085 2.163252 9.557726 46 H 7.242867 4.021119 8.730743 2.146167 6.928826 47 H 10.834947 5.085871 13.139136 3.409993 10.907884 48 H 9.348634 5.891269 11.011174 3.410030 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504464 8.383431 33 H 5.683098 4.819751 6.764261 6.054514 6.927086 34 H 6.965070 6.346876 8.177141 7.655810 8.485120 35 H 6.172745 4.650585 7.109589 5.830319 6.966606 36 H 7.656134 6.331348 8.708020 7.563892 8.671659 37 H 6.517134 5.586005 7.614817 6.830778 7.755656 38 H 6.852644 5.113936 7.689439 6.183333 7.402091 39 H 8.698081 6.868173 9.566554 7.931483 9.229648 40 H 11.132533 10.166398 12.354928 11.488472 12.522098 41 H 11.131425 9.359370 12.045103 10.421789 11.726093 42 H 9.227359 8.454286 10.345813 9.660470 10.545992 43 H 2.935377 4.308825 4.267097 5.311030 5.297221 44 H 9.726254 8.140579 10.438719 8.973603 10.097063 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238350 3.318472 0.000000 34 H 9.845520 2.588692 1.779431 0.000000 35 H 8.206766 3.061839 4.255809 4.713274 0.000000 36 H 9.946403 2.506726 4.733743 4.533271 1.776454 37 H 9.063129 2.488743 4.898481 4.857324 1.774752 38 H 8.563012 4.032641 2.547379 3.469929 3.467152 39 H 10.368891 4.279434 4.505827 4.629357 3.472634 40 H 13.870785 4.519248 6.127351 4.671391 6.490545 41 H 12.856725 5.778100 6.575075 6.176298 5.531645 42 H 11.823678 4.719349 3.650928 2.549126 6.701423 43 H 6.632352 5.176368 4.580335 5.216320 5.924737 44 H 11.079097 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848558 5.916224 7.000615 6.630367 46 H 4.602418 5.546939 4.307139 5.827747 3.809034 47 H 2.670549 8.961742 7.668938 9.029362 8.125015 48 H 2.672845 8.031240 6.531357 8.177549 6.058440 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081175 4.634554 2.417973 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478892 6.250610 4.754097 2.505922 4.300761 42 H 6.201188 7.013105 4.499985 5.239775 4.198418 43 H 6.851317 5.681491 6.554663 8.256402 9.349849 44 H 7.084251 8.241200 3.660989 4.503364 6.693397 45 H 7.965659 6.714248 7.399013 9.219551 11.192498 46 H 5.501201 4.985410 4.180670 5.836438 9.387948 47 H 9.694060 8.522981 8.729763 10.630676 13.272379 48 H 7.810825 7.252970 6.257851 7.893432 11.812420 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425163 7.546604 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588277 9.300085 2.293869 10.228259 0.000000 46 H 8.327663 7.851374 4.769606 7.336218 4.296035 47 H 13.103416 11.190419 4.728485 11.396013 2.463269 48 H 10.347335 10.043529 6.330162 8.910816 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836946309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293337701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2292 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3116 2877. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000467 -0.000000327 2 9 0.000000116 -0.000000041 0.000000209 3 9 -0.000000203 0.000000864 0.000000489 4 8 -0.000000129 0.000000318 0.000000148 5 7 0.000000267 0.000000079 0.000000494 6 7 -0.000000061 -0.000000282 -0.000000381 7 7 0.000000185 0.000000195 0.000000802 8 7 0.000000252 0.000000234 0.000001097 9 7 -0.000000078 -0.000000447 -0.000000611 10 6 -0.000000067 0.000000249 0.000000092 11 6 -0.000000016 -0.000000208 -0.000000203 12 6 0.000000139 -0.000000090 0.000000272 13 6 -0.000000041 0.000000313 0.000000310 14 6 -0.000000353 0.000000326 -0.000000363 15 6 -0.000000088 -0.000000184 -0.000000328 16 6 0.000000054 0.000000273 0.000000147 17 6 -0.000000164 0.000000613 0.000000278 18 6 0.000000095 -0.000000376 -0.000000329 19 6 -0.000000109 0.000000408 0.000000291 20 6 -0.000000184 0.000000815 0.000000348 21 6 0.000000383 0.000000022 0.000000767 22 6 0.000000100 -0.000000729 -0.000000506 23 6 -0.000000179 0.000000692 0.000000498 24 6 0.000000034 -0.000000456 -0.000000468 25 6 0.000000447 0.000000193 0.000000882 26 6 -0.000000013 -0.000000723 -0.000000600 27 6 -0.000000066 -0.000000198 -0.000000299 28 6 0.000000055 -0.000000740 -0.000000602 29 6 -0.000000222 -0.000000164 -0.000000495 30 6 -0.000000086 -0.000000472 -0.000000491 31 6 0.000000118 -0.000000365 -0.000000656 32 1 -0.000000081 -0.000000106 -0.000000226 33 1 0.000000196 -0.000000190 0.000000236 34 1 0.000000250 -0.000000211 0.000000256 35 1 -0.000000330 0.000000308 -0.000000397 36 1 -0.000000349 0.000000390 -0.000000339 37 1 -0.000000339 0.000000131 -0.000000634 38 1 0.000000011 0.000000295 0.000000325 39 1 -0.000000248 0.000000705 0.000000257 40 1 0.000000006 0.000000333 0.000000358 41 1 -0.000000303 0.000001030 0.000000446 42 1 0.000000404 -0.000000129 0.000000745 43 1 0.000000214 -0.000000901 -0.000000547 44 1 0.000000245 0.000000483 0.000001105 45 1 0.000000138 -0.000000932 -0.000000686 46 1 -0.000000122 0.000000021 -0.000000289 47 1 0.000000129 -0.000000904 -0.000000724 48 1 -0.000000147 0.000000027 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000417 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 0.000000050 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 72 DE= 2.27D-12 DEPred=-2.05D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00314 0.00364 0.00541 0.00565 Eigenvalues --- 0.00850 0.01000 0.01291 0.01433 0.01514 Eigenvalues --- 0.01815 0.01875 0.01899 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02425 Eigenvalues --- 0.02487 0.02508 0.02613 0.02798 0.03974 Eigenvalues --- 0.04238 0.04876 0.05087 0.05430 0.05621 Eigenvalues --- 0.05675 0.05708 0.05972 0.06431 0.06629 Eigenvalues --- 0.07352 0.07966 0.08294 0.09238 0.12514 Eigenvalues --- 0.14647 0.15313 0.15770 0.15932 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16024 0.16081 0.16169 0.16774 0.17119 Eigenvalues --- 0.17391 0.19477 0.20458 0.21992 0.22228 Eigenvalues --- 0.22625 0.22755 0.23366 0.23869 0.24077 Eigenvalues --- 0.24555 0.24592 0.24807 0.24994 0.25091 Eigenvalues --- 0.25130 0.25325 0.25862 0.26298 0.27639 Eigenvalues --- 0.27701 0.28887 0.29672 0.30763 0.31736 Eigenvalues --- 0.32918 0.33116 0.34226 0.34448 0.34457 Eigenvalues --- 0.34549 0.34652 0.34753 0.34825 0.35341 Eigenvalues --- 0.35351 0.35356 0.35460 0.35469 0.35534 Eigenvalues --- 0.35684 0.35899 0.35949 0.36060 0.36206 Eigenvalues --- 0.37003 0.41243 0.41723 0.42453 0.42815 Eigenvalues --- 0.43364 0.44688 0.44799 0.45358 0.46097 Eigenvalues --- 0.46462 0.46992 0.47134 0.47443 0.47671 Eigenvalues --- 0.48156 0.49112 0.49637 0.51259 0.52334 Eigenvalues --- 0.53203 0.53715 0.54879 0.56263 0.60597 Eigenvalues --- 0.64797 0.67169 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.54812581D-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: 0.37670 0.62330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 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3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D119 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.025368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889616 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372877 8 7 0 -3.686370 3.488529 0.624286 9 7 0 8.584636 0.992324 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349060 0.787611 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218925 2.462674 1.314816 22 6 0 2.395878 -1.261430 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398376 26 6 0 5.127241 -0.656753 1.224537 27 6 0 3.959578 -0.086116 -0.813457 28 6 0 6.326038 -0.253756 0.657976 29 6 0 5.153746 0.318110 -1.390297 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579641 0.653814 -1.243927 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048736 1.149660 34 1 0 -1.717346 0.385036 1.985322 35 1 0 -0.124129 -2.144600 -1.658517 36 1 0 -1.791735 -2.677201 -1.356494 37 1 0 -0.434535 -3.527913 -0.590885 38 1 0 -0.965736 1.199986 -1.302740 39 1 0 -2.690567 0.027777 -2.526459 40 1 0 -5.988685 -1.203348 0.958385 41 1 0 -5.104449 -0.247460 -3.140511 42 1 0 -3.640790 2.041825 2.216528 43 1 0 3.077526 -1.238513 3.243618 44 1 0 -2.874534 4.321617 -1.181324 45 1 0 5.129661 -1.051941 2.235728 46 1 0 3.029800 -0.028382 -1.369660 47 1 0 7.251789 -0.321621 1.220392 48 1 0 5.173439 0.698094 -2.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846267 4.737957 2.188973 9 N 9.349291 12.781290 15.664391 9.398596 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021852 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452148 7.710979 27 C 4.964233 7.993890 10.970889 4.760771 6.592016 28 C 6.083332 9.967770 13.469716 7.361040 8.720217 29 C 6.283835 9.351901 12.177675 5.927715 7.744665 30 C 6.763165 10.262517 13.379632 7.139473 8.738383 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034586 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591287 44 H 7.968118 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965185 7.982962 46 H 4.883531 7.354185 10.030884 3.813609 5.903861 47 H 6.790837 10.838766 14.473876 8.408004 9.645181 48 H 7.106843 9.817259 12.278599 6.077100 8.032499 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634645 12.740141 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362142 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873438 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986717 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754728 4.038001 26 C 3.732184 7.880313 9.758247 4.832391 6.767387 27 C 2.822390 6.432206 8.561874 4.835151 5.497382 28 C 4.866613 8.728548 10.688972 3.509380 7.856294 29 C 4.206437 7.441874 9.605089 3.512157 6.788265 30 C 5.059975 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663378 11.766428 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045061 9.256718 2.813202 36 H 4.037640 5.454534 6.747544 11.012160 2.760225 37 H 3.260155 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043847 9.561803 1.929021 39 H 5.191933 3.529780 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657719 7.743191 5.761916 44 H 7.130103 2.102444 2.147869 11.945231 4.873143 45 H 4.091337 8.317795 10.046642 5.636957 7.075448 46 H 2.442581 5.653298 7.839095 5.658782 4.695874 47 H 5.834821 9.696374 11.598099 3.486759 8.845926 48 H 4.840883 7.556595 9.770893 3.491782 7.107907 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721818 27 C 5.188902 5.691311 6.947881 5.362858 4.108235 28 C 7.339020 7.754980 9.366534 7.651551 5.968499 29 C 6.549916 6.958970 8.211050 6.628844 5.493888 30 C 7.514188 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339371 6.839639 8.562706 6.878861 4.850323 46 H 4.528524 5.065630 6.081790 4.610923 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869060 48 H 7.013775 7.379124 8.447626 6.965338 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508880 10.458048 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631088 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979491 36 H 3.405854 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955762 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163161 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242451 6.469279 2.659850 8.498599 7.836127 47 H 11.216985 11.087232 4.657331 12.584795 12.469894 48 H 9.665545 8.670943 4.626316 10.889431 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807847 2.538196 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962365 0.000000 26 C 8.910525 3.036308 11.050022 1.402751 9.138043 27 C 7.909284 3.766185 9.655549 1.402996 7.705302 28 C 9.945689 4.417375 12.136947 2.424393 9.959416 29 C 9.056401 4.950160 10.877013 2.424381 8.658293 30 C 10.014959 5.216379 12.062681 2.800118 9.744618 31 C 11.244028 6.622182 13.321774 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760955 6.105836 4.568850 3.887184 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296463 4.862257 5.744743 4.853031 6.445234 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089499 5.509244 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799566 8.189708 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104916 2.747010 11.315088 2.163252 9.557785 46 H 7.242812 4.021113 8.730737 2.146168 6.928762 47 H 10.834993 5.085873 13.139141 3.409993 10.907935 48 H 9.348589 5.891264 11.011171 3.410030 8.717554 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819726 6.764284 6.054493 6.927087 34 H 6.965090 6.346858 8.177158 7.655794 8.485121 35 H 6.172729 4.650607 7.109577 5.830339 6.966609 36 H 7.656119 6.331367 8.708008 7.563910 8.671661 37 H 6.517106 5.586030 7.614794 6.830800 7.755655 38 H 6.852662 5.113919 7.689456 6.183319 7.402094 39 H 8.698084 6.868170 9.566558 7.931481 9.229650 40 H 11.132539 10.166394 12.354933 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227391 8.454261 10.345841 9.660447 10.545994 43 H 2.935381 4.308815 4.267097 5.311020 5.297215 44 H 9.726292 8.140548 10.438754 8.973574 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632346 5.176369 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916272 7.000651 6.630336 46 H 4.602419 5.546948 4.307085 5.827710 3.809079 47 H 2.670549 8.961737 7.668974 9.029389 8.124995 48 H 2.672844 8.031248 6.531320 8.177522 6.058474 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084250 8.241198 3.660988 4.503365 6.693394 45 H 7.965629 6.714198 7.399041 9.219554 11.192505 46 H 5.501237 4.985461 4.180631 5.836431 9.387939 47 H 9.694040 8.522946 8.729789 10.630682 13.272387 48 H 7.810855 7.253009 6.257825 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300139 2.293886 10.228320 0.000000 46 H 8.327659 7.851323 4.769594 7.336152 4.296035 47 H 13.103419 11.190463 4.728489 11.396067 2.463270 48 H 10.347335 10.043487 6.330150 8.910760 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837293084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293684171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2238 2155. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 -0.000000607 -0.000000305 2 9 0.000000102 -0.000000041 0.000000183 3 9 -0.000000186 0.000000875 0.000000506 4 8 -0.000000057 0.000000229 0.000000139 5 7 0.000000181 -0.000000093 0.000000838 6 7 -0.000000171 -0.000000235 -0.000000279 7 7 0.000000388 0.000000277 0.000000480 8 7 0.000000574 0.000000009 0.000001046 9 7 -0.000000200 -0.000000484 -0.000000550 10 6 -0.000000021 0.000000117 0.000000083 11 6 -0.000000094 -0.000000009 -0.000000201 12 6 0.000000200 -0.000000191 0.000000231 13 6 -0.000000045 0.000000361 0.000000255 14 6 -0.000000290 0.000000254 -0.000000393 15 6 0.000000156 -0.000000147 -0.000000447 16 6 -0.000000039 0.000000238 0.000000244 17 6 -0.000000206 0.000000625 0.000000254 18 6 -0.000000116 -0.000000456 -0.000000588 19 6 -0.000000062 0.000000416 0.000000316 20 6 -0.000000238 0.000000806 0.000000394 21 6 0.000000168 0.000000260 0.000000678 22 6 0.000000146 -0.000000684 -0.000000361 23 6 -0.000000161 0.000000695 0.000000420 24 6 0.000000069 -0.000000463 -0.000000389 25 6 0.000000023 0.000000413 0.000001078 26 6 0.000000107 -0.000000680 -0.000000579 27 6 -0.000000164 -0.000000218 -0.000000414 28 6 0.000000002 -0.000000722 -0.000000531 29 6 -0.000000137 -0.000000197 -0.000000494 30 6 -0.000000112 -0.000000488 -0.000000458 31 6 0.000000325 -0.000000306 -0.000000768 32 1 -0.000000081 -0.000000083 -0.000000216 33 1 0.000000259 -0.000000178 0.000000238 34 1 0.000000221 -0.000000237 0.000000266 35 1 -0.000000341 0.000000307 -0.000000374 36 1 -0.000000356 0.000000400 -0.000000328 37 1 -0.000000355 0.000000142 -0.000000620 38 1 -0.000000022 0.000000369 0.000000337 39 1 -0.000000212 0.000000710 0.000000263 40 1 0.000000005 0.000000330 0.000000349 41 1 -0.000000305 0.000001033 0.000000449 42 1 0.000000450 -0.000000116 0.000000699 43 1 0.000000241 -0.000000894 -0.000000476 44 1 0.000000312 0.000000429 0.000001112 45 1 0.000000123 -0.000000867 -0.000000667 46 1 -0.000000134 -0.000000037 -0.000000294 47 1 0.000000126 -0.000000854 -0.000000725 48 1 -0.000000146 -0.000000008 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000048 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 73 DE= -2.18D-11 DEPred=-3.03D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00116 0.00345 0.00376 0.00544 0.00583 Eigenvalues --- 0.00859 0.01002 0.01331 0.01434 0.01513 Eigenvalues --- 0.01815 0.01879 0.01898 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02266 0.02424 Eigenvalues --- 0.02491 0.02508 0.02617 0.02799 0.03976 Eigenvalues --- 0.04239 0.04879 0.05091 0.05429 0.05624 Eigenvalues --- 0.05675 0.05708 0.05980 0.06449 0.06659 Eigenvalues --- 0.07352 0.07976 0.08309 0.09242 0.12539 Eigenvalues --- 0.14659 0.15381 0.15803 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16026 0.16083 0.16169 0.16795 0.17124 Eigenvalues --- 0.17400 0.19467 0.20485 0.22024 0.22271 Eigenvalues --- 0.22670 0.22820 0.23382 0.23888 0.24096 Eigenvalues --- 0.24558 0.24604 0.24808 0.24997 0.25109 Eigenvalues --- 0.25138 0.25336 0.25865 0.26302 0.27645 Eigenvalues --- 0.27742 0.28918 0.29675 0.30784 0.31746 Eigenvalues --- 0.32920 0.33119 0.34230 0.34449 0.34457 Eigenvalues --- 0.34553 0.34662 0.34756 0.34827 0.35342 Eigenvalues --- 0.35347 0.35354 0.35460 0.35472 0.35534 Eigenvalues --- 0.35684 0.35900 0.35949 0.36057 0.36214 Eigenvalues --- 0.37012 0.41213 0.41713 0.42448 0.42819 Eigenvalues --- 0.43444 0.44750 0.44826 0.45364 0.46069 Eigenvalues --- 0.46468 0.47023 0.47167 0.47457 0.47672 Eigenvalues --- 0.48149 0.49122 0.49649 0.51328 0.52310 Eigenvalues --- 0.53223 0.53715 0.54887 0.56279 0.60624 Eigenvalues --- 0.64805 0.67236 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.93075783D-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: 0.63622 0.36378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 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0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 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0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 0.00000 -0.00000 -3.12943 D102 0.02672 -0.00000 -0.00000 0.00000 -0.00000 0.02672 D103 0.00918 0.00000 -0.00000 0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 -0.00000 0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 -0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 -0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 -0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 -0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 -0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? 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=-8.809067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671839 2.621703 2 9 0 -3.554166 -0.958775 1.771965 3 9 0 -6.963782 -0.889612 -1.441935 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101970 1.983026 0.745709 6 7 0 1.547139 -1.082996 0.259973 7 7 0 -1.827010 2.687797 -0.372870 8 7 0 -3.686371 3.488527 0.624295 9 7 0 8.584637 0.992318 -1.721475 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290943 12 6 0 -1.349061 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430933 0.907695 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275576 -0.934682 0.187750 20 6 0 -4.761709 -0.391400 -2.121649 21 6 0 -3.218926 2.462671 1.314822 22 6 0 2.395878 -1.261431 2.404870 23 6 0 -5.668769 -0.737677 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579437 -0.398367 26 6 0 5.127238 -0.656732 1.224544 27 6 0 3.959581 -0.086137 -0.813465 28 6 0 6.326035 -0.253736 0.657982 29 6 0 5.153750 0.318087 -1.390306 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653810 -1.243930 32 1 0 -1.545338 -2.022944 1.050764 33 1 0 -0.293427 1.048734 1.149663 34 1 0 -1.717346 0.385031 1.985323 35 1 0 -0.124128 -2.144596 -1.658520 36 1 0 -1.791734 -2.677197 -1.356499 37 1 0 -0.434534 -3.527911 -0.590891 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690566 0.027784 -2.526458 40 1 0 -5.988686 -1.203350 0.958381 41 1 0 -5.104448 -0.247452 -3.140512 42 1 0 -3.640791 2.041819 2.216534 43 1 0 3.077525 -1.238515 3.243618 44 1 0 -2.874536 4.321620 -1.181313 45 1 0 5.129656 -1.051901 2.235742 46 1 0 3.029806 -0.028419 -1.369674 47 1 0 7.251784 -0.321585 1.220404 48 1 0 5.173446 0.698053 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681571 3.059374 4.790868 7 N 5.881575 4.569559 6.350369 2.794802 1.350379 8 N 7.089612 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575353 21 C 5.875429 3.468091 5.732491 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021849 5.085917 6.193114 3.992478 2.086161 26 C 4.709569 8.703889 12.383744 6.452144 7.710970 27 C 4.964234 7.993894 10.970890 4.760775 6.592030 28 C 6.083332 9.967768 13.469715 7.361038 8.720210 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262518 13.379633 7.139473 8.738387 31 C 8.188652 11.647220 14.626434 8.360957 9.972918 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121836 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393758 42 H 5.761689 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629238 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965180 7.982944 46 H 4.883532 7.354192 10.030886 3.813618 5.903886 47 H 6.790837 10.838763 14.473874 8.408000 9.645168 48 H 7.106844 9.817265 12.278600 6.077107 8.032520 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634650 12.740147 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417335 3.596275 10.313192 1.549554 13 C 4.624163 3.312939 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066798 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831147 2.571201 17 C 5.436373 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032818 4.720267 14.123172 3.861225 20 C 6.778790 4.599146 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276202 3.504232 22 C 2.313607 6.414438 7.919993 7.772184 4.748263 23 C 7.356621 5.202483 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392573 5.466035 25 C 6.412109 1.323882 1.352939 11.754734 4.038002 26 C 3.732186 7.880303 9.758236 4.832391 6.767384 27 C 2.822388 6.432222 8.561891 4.835151 5.497387 28 C 4.866614 8.728540 10.688964 3.509380 7.856292 29 C 4.206436 7.441889 9.605106 3.512157 6.788269 30 C 5.059975 8.535947 10.622205 2.592457 7.869073 31 C 6.455178 9.663383 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953558 2.712289 4.211967 9.330951 2.162198 34 H 3.973512 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282493 7.045062 9.256716 2.813203 36 H 4.037639 5.454534 6.747544 11.012158 2.760224 37 H 3.260155 6.373504 7.828252 10.151657 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569076 5.850880 5.236981 14.979463 4.725561 41 H 7.516983 5.197800 5.490196 13.818167 4.710258 42 H 6.364528 3.226778 2.151805 12.886833 3.901786 43 H 3.356844 7.249094 8.657717 7.743193 5.761915 44 H 7.130104 2.102444 2.147869 11.945237 4.873144 45 H 4.091340 8.317777 10.046621 5.636957 7.075443 46 H 2.442578 5.653327 7.839123 5.658782 4.695883 47 H 5.834822 9.696360 11.598083 3.486759 8.845922 48 H 4.840881 7.556619 9.770920 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801093 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151219 6.637889 8.276400 6.579996 4.721820 27 C 5.188900 5.691322 6.947884 5.362850 4.108234 28 C 7.339021 7.754975 9.366533 7.651556 5.968499 29 C 6.549915 6.958980 8.211052 6.628837 5.493887 30 C 7.514187 7.898433 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339374 6.839626 8.562703 6.878873 4.850325 46 H 4.528520 5.065650 6.081796 4.610907 3.695187 47 H 8.283088 8.673889 10.361678 8.624002 6.869062 48 H 7.013772 7.379139 8.447631 6.965326 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802414 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257719 5.179114 4.750253 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405853 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064410 3.955761 5.098710 43 H 7.547694 8.272066 2.218151 8.899716 9.537152 44 H 5.461506 4.629230 7.980419 5.938690 5.163159 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242457 6.469282 2.659850 8.498603 7.836130 47 H 11.216982 11.087230 4.657331 12.584793 12.469892 48 H 9.665549 8.670946 4.626317 10.889435 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231826 7.962366 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909298 3.766187 9.655551 1.402996 7.705319 28 C 9.945682 4.417375 12.136946 2.424393 9.959408 29 C 9.056416 4.950161 10.877015 2.424381 8.658310 30 C 10.014963 5.216380 12.062682 2.800119 9.744622 31 C 11.244033 6.622183 13.321775 4.229540 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568851 3.887185 34 H 2.649698 4.450334 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445236 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703483 5.955920 5.380500 7.494788 38 H 3.677342 5.577219 5.089498 5.509244 3.140627 39 H 4.578567 7.200832 3.377344 7.303192 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903385 41 H 5.545265 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883916 4.799566 8.189709 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431131 44 H 3.131292 8.473985 5.779869 8.548411 1.081036 45 H 9.104896 2.747008 11.315087 2.163252 9.557765 46 H 7.242838 4.021115 8.730740 2.146168 6.928792 47 H 10.834979 5.085872 13.139140 3.409993 10.907920 48 H 9.348612 5.891266 11.011173 3.410030 8.717581 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819740 6.764278 6.054505 6.927090 34 H 6.965084 6.346867 8.177154 7.655803 8.485123 35 H 6.172734 4.650597 7.109581 5.830330 6.966607 36 H 7.656124 6.331359 8.708012 7.563902 8.671660 37 H 6.517115 5.586018 7.614801 6.830790 7.755653 38 H 6.852656 5.113928 7.689451 6.183327 7.402096 39 H 8.698083 6.868171 9.566556 7.931482 9.229650 40 H 11.132538 10.166396 12.354932 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227381 8.454275 10.345834 9.660461 10.545998 43 H 2.935380 4.308819 4.267097 5.311023 5.297217 44 H 9.726281 8.140565 10.438745 8.973591 10.097072 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898482 4.857325 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575075 6.176300 5.531640 42 H 11.823684 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580335 5.216320 5.924738 44 H 11.079107 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916255 7.000638 6.630348 46 H 4.602419 5.546945 4.307110 5.827727 3.809060 47 H 2.670549 8.961739 7.668963 9.029380 8.125002 48 H 2.672845 8.031246 6.531339 8.177536 6.058459 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693393 45 H 7.965640 6.714216 7.399030 9.219552 11.192503 46 H 5.501222 4.985439 4.180649 5.836434 9.387944 47 H 9.694047 8.522958 8.729781 10.630680 13.272385 48 H 7.810842 7.252991 6.257838 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300120 2.293879 10.228299 0.000000 46 H 8.327660 7.851346 4.769598 7.336183 4.296035 47 H 13.103418 11.190449 4.728487 11.396050 2.463270 48 H 10.347335 10.043509 6.330154 8.910789 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836681191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293072333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000552 -0.000000396 2 9 0.000000104 -0.000000033 0.000000171 3 9 -0.000000226 0.000000866 0.000000493 4 8 -0.000000095 0.000000333 0.000000134 5 7 0.000000273 0.000000121 0.000000465 6 7 -0.000000013 -0.000000198 -0.000000362 7 7 0.000000146 0.000000201 0.000000821 8 7 0.000000241 0.000000305 0.000001062 9 7 -0.000000019 -0.000000420 -0.000000638 10 6 -0.000000069 0.000000188 0.000000134 11 6 -0.000000079 -0.000000028 -0.000000223 12 6 0.000000141 -0.000000056 0.000000289 13 6 -0.000000078 0.000000316 0.000000224 14 6 -0.000000311 0.000000248 -0.000000392 15 6 -0.000000138 -0.000000248 -0.000000263 16 6 0.000000034 0.000000245 0.000000205 17 6 -0.000000159 0.000000624 0.000000308 18 6 0.000000137 -0.000000452 -0.000000321 19 6 -0.000000081 0.000000411 0.000000320 20 6 -0.000000212 0.000000809 0.000000375 21 6 0.000000453 -0.000000115 0.000000814 22 6 0.000000118 -0.000000663 -0.000000507 23 6 -0.000000142 0.000000699 0.000000438 24 6 0.000000008 -0.000000446 -0.000000498 25 6 0.000000468 0.000000181 0.000000859 26 6 -0.000000003 -0.000000702 -0.000000622 27 6 -0.000000032 -0.000000214 -0.000000309 28 6 0.000000057 -0.000000695 -0.000000641 29 6 -0.000000121 -0.000000197 -0.000000419 30 6 -0.000000046 -0.000000435 -0.000000562 31 6 -0.000000120 -0.000000463 -0.000000545 32 1 -0.000000063 -0.000000086 -0.000000223 33 1 0.000000191 -0.000000211 0.000000236 34 1 0.000000246 -0.000000232 0.000000245 35 1 -0.000000333 0.000000310 -0.000000388 36 1 -0.000000348 0.000000399 -0.000000327 37 1 -0.000000347 0.000000133 -0.000000624 38 1 0.000000014 0.000000297 0.000000319 39 1 -0.000000242 0.000000698 0.000000275 40 1 -0.000000001 0.000000329 0.000000358 41 1 -0.000000307 0.000001029 0.000000448 42 1 0.000000374 -0.000000117 0.000000775 43 1 0.000000184 -0.000000893 -0.000000558 44 1 0.000000250 0.000000493 0.000001097 45 1 0.000000147 -0.000000900 -0.000000689 46 1 -0.000000111 0.000000007 -0.000000285 47 1 0.000000109 -0.000000895 -0.000000739 48 1 -0.000000152 0.000000009 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 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 74 DE= 2.77D-11 DEPred=-8.81D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00319 0.00364 0.00542 0.00558 Eigenvalues --- 0.00843 0.01001 0.01295 0.01437 0.01514 Eigenvalues --- 0.01816 0.01874 0.01900 0.02045 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02424 Eigenvalues --- 0.02488 0.02508 0.02614 0.02798 0.03974 Eigenvalues --- 0.04238 0.04877 0.05091 0.05431 0.05622 Eigenvalues --- 0.05675 0.05709 0.05974 0.06436 0.06637 Eigenvalues --- 0.07351 0.07966 0.08299 0.09239 0.12514 Eigenvalues --- 0.14647 0.15351 0.15783 0.15932 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16024 0.16082 0.16169 0.16766 0.17125 Eigenvalues --- 0.17426 0.19489 0.20462 0.22009 0.22239 Eigenvalues --- 0.22652 0.22763 0.23367 0.23884 0.24078 Eigenvalues --- 0.24555 0.24613 0.24807 0.24995 0.25094 Eigenvalues --- 0.25139 0.25325 0.25862 0.26305 0.27639 Eigenvalues --- 0.27728 0.28901 0.29674 0.30769 0.31727 Eigenvalues --- 0.32924 0.33123 0.34227 0.34448 0.34456 Eigenvalues --- 0.34556 0.34658 0.34754 0.34828 0.35341 Eigenvalues --- 0.35347 0.35354 0.35460 0.35471 0.35534 Eigenvalues --- 0.35691 0.35901 0.35953 0.36056 0.36209 Eigenvalues --- 0.37003 0.41253 0.41721 0.42458 0.42813 Eigenvalues --- 0.43404 0.44694 0.44812 0.45365 0.46078 Eigenvalues --- 0.46464 0.47009 0.47150 0.47454 0.47671 Eigenvalues --- 0.48167 0.49111 0.49641 0.51298 0.52331 Eigenvalues --- 0.53195 0.53711 0.54890 0.56273 0.60604 Eigenvalues --- 0.64812 0.67231 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.45472360D-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= 1.66783487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.359790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671828 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963782 -0.889621 -1.441930 4 8 0 -0.771347 0.245914 -1.229451 5 7 0 -2.101969 1.983030 0.745698 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372883 8 7 0 -3.686374 3.488526 0.624273 9 7 0 8.584636 0.992326 -1.721469 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349060 0.787615 1.042879 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906783 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391412 -2.121647 21 6 0 -3.218928 2.462675 1.314807 22 6 0 2.395879 -1.261424 2.404873 23 6 0 -5.668769 -0.737684 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805270 3.579433 -0.398388 26 6 0 5.127246 -0.656784 1.224527 27 6 0 3.959574 -0.086086 -0.813445 28 6 0 6.326043 -0.253786 0.657966 29 6 0 5.153742 0.318141 -1.390285 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579642 0.653816 -1.243925 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385042 1.985321 35 1 0 -0.124130 -2.144603 -1.658512 36 1 0 -1.791735 -2.677204 -1.356487 37 1 0 -0.434534 -3.527914 -0.590877 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690566 0.027770 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104448 -0.247470 -3.140511 42 1 0 -3.640794 2.041827 2.216519 43 1 0 3.077527 -1.238501 3.243620 44 1 0 -2.874537 4.321612 -1.181338 45 1 0 5.129669 -1.051998 2.235707 46 1 0 3.029792 -0.028330 -1.369641 47 1 0 7.251798 -0.321675 1.220373 48 1 0 5.173432 0.698148 -2.406804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998685 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881576 4.569558 6.350371 2.794802 1.350379 8 N 7.089615 4.594897 5.846261 4.737954 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468087 5.732488 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021851 5.085915 6.193113 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452152 7.710995 27 C 4.964232 7.993886 10.970887 4.760766 6.592000 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351898 12.177674 5.927711 7.744651 30 C 6.763164 10.262517 13.379633 7.139473 8.738384 31 C 8.188649 11.647218 14.626434 8.360957 9.972913 32 H 2.800028 2.384948 6.071039 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271466 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893431 4.681418 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034581 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086207 6.084873 6.591286 44 H 7.968118 6.088210 6.629237 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965191 7.982989 46 H 4.883529 7.354177 10.030881 3.813597 5.903829 47 H 6.790837 10.838772 14.473878 8.408011 9.645203 48 H 7.106841 9.817253 12.278597 6.077093 8.032474 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634644 12.740142 0.000000 10 C 3.179293 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119675 11.709762 1.531702 14 C 3.005867 5.362142 6.863080 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269158 12.831146 2.571201 17 C 5.436372 3.613945 4.437411 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720262 14.123172 3.861224 20 C 6.778789 4.599148 4.873433 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276198 3.504229 22 C 2.313608 6.414441 7.919998 7.772181 4.748264 23 C 7.356620 5.202486 4.986711 14.370200 4.327774 24 C 2.446590 6.672723 8.631302 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754728 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822393 6.432188 8.561857 4.835151 5.497378 28 C 4.866611 8.728562 10.688991 3.509380 7.856298 29 C 4.206439 7.441858 9.605074 3.512157 6.788262 30 C 5.059976 8.535943 10.622203 2.592457 7.869072 31 C 6.455178 9.663377 11.766429 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953559 2.712288 4.211968 9.330946 2.162197 34 H 3.973513 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282491 7.045057 9.256722 2.813202 36 H 4.037639 5.454534 6.747540 11.012163 2.760225 37 H 3.260154 6.373504 7.828249 10.151662 3.496611 38 H 3.737462 1.954486 4.043845 9.561803 1.929021 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569075 5.850881 5.236976 14.979463 4.725561 41 H 7.516982 5.197803 5.490191 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886829 3.901783 43 H 3.356844 7.249095 8.657721 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873142 45 H 4.091332 8.317822 10.046676 5.636958 7.075454 46 H 2.442587 5.653263 7.839060 5.658782 4.695865 47 H 5.834819 9.696397 11.598128 3.486759 8.845932 48 H 4.840887 7.556566 9.770864 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396477 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151214 6.637908 8.276405 6.579981 4.721816 27 C 5.188904 5.691299 6.947878 5.362869 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958960 8.211047 6.628854 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796292 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878843 4.850318 46 H 4.528529 5.065606 6.081784 4.610944 3.695192 47 H 8.283084 8.673914 10.361686 8.623983 6.869059 48 H 7.013780 7.379106 8.447622 6.965355 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105996 6.802418 4.128205 4.726013 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579965 4.102867 7.257722 5.179112 4.750252 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813004 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338905 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598905 7.064414 3.955755 5.098705 43 H 7.547695 8.272066 2.218150 8.899716 9.537152 44 H 5.461504 4.629228 7.980421 5.938689 5.163158 45 H 9.233685 9.480852 2.741198 10.605518 10.828771 46 H 7.242445 6.469274 2.659850 8.498594 7.836124 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665540 8.670941 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231825 7.962367 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909268 3.766183 9.655547 1.402996 7.705284 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056387 4.950157 10.877012 2.424381 8.658277 30 C 10.014961 5.216377 12.062682 2.800118 9.744619 31 C 11.244029 6.622180 13.321775 4.229539 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922336 33 H 3.253467 3.760956 6.105836 4.568852 3.887184 34 H 2.649698 4.450336 5.155370 5.915380 4.131559 35 H 6.296460 4.862258 5.744741 4.853031 6.445232 36 H 5.965823 5.804169 4.341030 6.371066 6.410203 37 H 6.875437 4.703481 5.955918 5.380499 7.494786 38 H 3.677339 5.577221 5.089499 5.509244 3.140624 39 H 4.578564 7.200832 3.377343 7.303193 4.141999 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545262 9.382659 2.145225 9.744564 5.239337 42 H 1.080819 6.883922 4.799560 8.189712 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473989 5.779868 8.548412 1.081036 45 H 9.104947 2.747014 11.315090 2.163251 9.557817 46 H 7.242780 4.021109 8.730733 2.146168 6.928725 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348563 5.891260 11.011168 3.410030 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683143 4.819711 6.764297 6.054480 6.927087 34 H 6.965101 6.346847 8.177167 7.655784 8.485120 35 H 6.172719 4.650619 7.109570 5.830350 6.966611 36 H 7.656110 6.331377 8.708001 7.563919 8.671663 37 H 6.517091 5.586044 7.614783 6.830814 7.755656 38 H 6.852672 5.113909 7.689464 6.183310 7.402095 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166391 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227409 8.454247 10.345858 9.660435 10.545996 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140529 10.438773 8.973556 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870787 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823681 4.719346 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580337 5.216321 5.924738 44 H 11.079102 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916298 7.000670 6.630319 46 H 4.602419 5.546953 4.307055 5.827689 3.809105 47 H 2.670549 8.961734 7.668993 9.029403 8.124983 48 H 2.672845 8.031253 6.531299 8.177506 6.058492 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250603 4.754098 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239772 4.198408 43 H 6.851318 5.681492 6.554662 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693392 45 H 7.965613 6.714171 7.399055 9.219556 11.192509 46 H 5.501257 4.985490 4.180607 5.836426 9.387934 47 H 9.694029 8.522927 8.729801 10.630685 13.272391 48 H 7.810871 7.253031 6.257809 7.893427 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425161 7.546611 0.000000 44 H 5.448612 4.162932 9.269422 0.000000 45 H 11.588276 9.300170 2.293896 10.228353 0.000000 46 H 8.327657 7.851294 4.769587 7.336113 4.296034 47 H 13.103421 11.190488 4.728492 11.396096 2.463271 48 H 10.347335 10.043464 6.330143 8.910727 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838962700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295353457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2982 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2780 2498. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000000614 -0.000000342 2 9 0.000000090 -0.000000044 0.000000167 3 9 -0.000000169 0.000000879 0.000000512 4 8 -0.000000066 0.000000218 0.000000140 5 7 0.000000199 -0.000000111 0.000000737 6 7 -0.000000166 -0.000000189 -0.000000288 7 7 0.000000293 0.000000251 0.000000527 8 7 0.000000557 0.000000054 0.000000981 9 7 -0.000000075 -0.000000434 -0.000000607 10 6 0.000000034 0.000000118 0.000000071 11 6 -0.000000113 0.000000061 -0.000000168 12 6 0.000000247 -0.000000153 0.000000270 13 6 -0.000000064 0.000000356 0.000000241 14 6 -0.000000277 0.000000207 -0.000000406 15 6 0.000000089 -0.000000202 -0.000000412 16 6 -0.000000056 0.000000235 0.000000265 17 6 -0.000000220 0.000000629 0.000000246 18 6 -0.000000044 -0.000000451 -0.000000526 19 6 -0.000000036 0.000000418 0.000000332 20 6 -0.000000232 0.000000806 0.000000404 21 6 0.000000225 0.000000220 0.000000740 22 6 0.000000121 -0.000000698 -0.000000401 23 6 -0.000000185 0.000000690 0.000000395 24 6 0.000000003 -0.000000456 -0.000000461 25 6 0.000000060 0.000000457 0.000001089 26 6 0.000000217 -0.000000655 -0.000000588 27 6 -0.000000049 -0.000000177 -0.000000513 28 6 0.000000063 -0.000000603 -0.000000817 29 6 0.000000120 -0.000000219 -0.000000316 30 6 0.000000065 -0.000000414 -0.000000579 31 6 -0.000000320 -0.000000540 -0.000000458 32 1 -0.000000064 -0.000000063 -0.000000229 33 1 0.000000245 -0.000000197 0.000000250 34 1 0.000000213 -0.000000250 0.000000249 35 1 -0.000000337 0.000000313 -0.000000378 36 1 -0.000000355 0.000000403 -0.000000326 37 1 -0.000000360 0.000000144 -0.000000614 38 1 -0.000000031 0.000000359 0.000000342 39 1 -0.000000203 0.000000713 0.000000270 40 1 0.000000003 0.000000330 0.000000343 41 1 -0.000000309 0.000001033 0.000000452 42 1 0.000000428 -0.000000124 0.000000712 43 1 0.000000244 -0.000000903 -0.000000459 44 1 0.000000312 0.000000423 0.000001118 45 1 0.000000112 -0.000000855 -0.000000637 46 1 -0.000000136 -0.000000052 -0.000000275 47 1 0.000000031 -0.000000856 -0.000000739 48 1 -0.000000183 -0.000000055 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000055 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 75 DE= -5.28D-11 DEPred=-9.36D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00349 0.00382 0.00545 0.00581 Eigenvalues --- 0.00857 0.01002 0.01333 0.01439 0.01514 Eigenvalues --- 0.01816 0.01878 0.01898 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02266 0.02424 Eigenvalues --- 0.02491 0.02508 0.02617 0.02799 0.03975 Eigenvalues --- 0.04239 0.04877 0.05093 0.05430 0.05624 Eigenvalues --- 0.05675 0.05708 0.05984 0.06451 0.06663 Eigenvalues --- 0.07356 0.07980 0.08311 0.09242 0.12543 Eigenvalues --- 0.14659 0.15373 0.15808 0.15939 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16026 0.16082 0.16169 0.16797 0.17129 Eigenvalues --- 0.17423 0.19477 0.20504 0.22024 0.22276 Eigenvalues --- 0.22668 0.22832 0.23382 0.23885 0.24095 Eigenvalues --- 0.24554 0.24600 0.24805 0.24997 0.25112 Eigenvalues --- 0.25139 0.25338 0.25866 0.26308 0.27649 Eigenvalues --- 0.27760 0.28917 0.29678 0.30782 0.31739 Eigenvalues --- 0.32924 0.33130 0.34232 0.34449 0.34456 Eigenvalues --- 0.34554 0.34658 0.34756 0.34829 0.35341 Eigenvalues --- 0.35351 0.35367 0.35461 0.35471 0.35535 Eigenvalues --- 0.35693 0.35901 0.35953 0.36061 0.36208 Eigenvalues --- 0.37020 0.41302 0.41783 0.42475 0.42813 Eigenvalues --- 0.43408 0.44758 0.44844 0.45350 0.46135 Eigenvalues --- 0.46462 0.47005 0.47180 0.47452 0.47673 Eigenvalues --- 0.48143 0.49130 0.49638 0.51392 0.52355 Eigenvalues --- 0.53230 0.53722 0.54893 0.56288 0.60638 Eigenvalues --- 0.64840 0.67290 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.97545282D-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: 0.34577 0.65423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 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 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.057830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621705 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963782 -0.889616 -1.441933 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745705 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372874 8 7 0 -3.686372 3.488527 0.624287 9 7 0 8.584637 0.992320 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349061 0.787611 1.042882 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548622 -0.906790 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236790 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391405 -2.121649 21 6 0 -3.218927 2.462673 1.314817 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579436 -0.398374 26 6 0 5.127241 -0.656750 1.224538 27 6 0 3.959579 -0.086120 -0.813458 28 6 0 6.326038 -0.253753 0.657977 29 6 0 5.153747 0.318105 -1.390299 30 6 0 6.345017 0.238212 -0.655520 31 6 0 7.579642 0.653812 -1.243928 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293427 1.048736 1.149661 34 1 0 -1.717346 0.385035 1.985322 35 1 0 -0.124129 -2.144598 -1.658518 36 1 0 -1.791734 -2.677200 -1.356495 37 1 0 -0.434534 -3.527912 -0.590886 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027779 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104448 -0.247458 -3.140512 42 1 0 -3.640792 2.041823 2.216529 43 1 0 3.077525 -1.238510 3.243618 44 1 0 -2.874536 4.321618 -1.181322 45 1 0 5.129661 -1.051935 2.235730 46 1 0 3.029801 -0.028388 -1.369662 47 1 0 7.251789 -0.321616 1.220394 48 1 0 5.173441 0.698086 -2.406827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594901 5.846266 4.737956 2.188973 9 N 9.349291 12.781291 15.664392 9.398597 11.012358 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468091 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788779 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554350 25 C 7.021850 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710979 27 C 4.964233 7.993891 10.970889 4.760772 6.592020 28 C 6.083332 9.967770 13.469716 7.361040 8.720217 29 C 6.283835 9.351903 12.177676 5.927716 7.744670 30 C 6.763165 10.262518 13.379633 7.139474 8.738386 31 C 8.188651 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034585 5.746298 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629239 4.586616 3.127186 45 H 4.444326 8.696700 12.641318 6.965184 7.982960 46 H 4.883531 7.354187 10.030885 3.813611 5.903867 47 H 6.790837 10.838766 14.473876 8.408004 9.645181 48 H 7.106843 9.817261 12.278600 6.077102 8.032505 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634648 12.740145 0.000000 10 C 3.179293 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005867 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269162 12.831147 2.571201 17 C 5.436372 3.613944 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123172 3.861225 20 C 6.778790 4.599147 4.873437 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276201 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754732 4.038001 26 C 3.732184 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432210 8.561879 4.835151 5.497384 28 C 4.866613 8.728548 10.688973 3.509380 7.856294 29 C 4.206437 7.441879 9.605095 3.512157 6.788267 30 C 5.059975 8.535946 10.622204 2.592457 7.869073 31 C 6.455178 9.663381 11.766432 1.163035 9.183523 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211967 9.330949 2.162198 34 H 3.973513 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045060 9.256718 2.813202 36 H 4.037639 5.454534 6.747543 11.012160 2.760225 37 H 3.260154 6.373504 7.828251 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979463 4.725561 41 H 7.516983 5.197802 5.490195 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886832 3.901785 43 H 3.356844 7.249094 8.657718 7.743191 5.761915 44 H 7.130104 2.102444 2.147869 11.945235 4.873143 45 H 4.091337 8.317792 10.046640 5.636958 7.075447 46 H 2.442581 5.653305 7.839101 5.658782 4.695877 47 H 5.834821 9.696373 11.598099 3.486759 8.845926 48 H 4.840883 7.556601 9.770901 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579991 4.721819 27 C 5.188902 5.691314 6.947883 5.362856 4.108235 28 C 7.339021 7.754981 9.366534 7.651552 5.968499 29 C 6.549916 6.958974 8.211051 6.628843 5.493888 30 C 7.514188 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342572 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979217 45 H 6.339371 6.839638 8.562706 6.878863 4.850323 46 H 4.528523 5.065635 6.081792 4.610920 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869061 48 H 7.013775 7.379128 8.447628 6.965336 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750253 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938691 5.163159 45 H 9.233679 9.480850 2.741200 10.605514 10.828770 46 H 7.242453 6.469280 2.659850 8.498600 7.836128 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962367 0.000000 26 C 8.910525 3.036308 11.050022 1.402751 9.138043 27 C 7.909288 3.766186 9.655550 1.402996 7.705307 28 C 9.945690 4.417375 12.136947 2.424393 9.959417 29 C 9.056406 4.950160 10.877014 2.424381 8.658299 30 C 10.014962 5.216379 12.062682 2.800118 9.744621 31 C 11.244032 6.622182 13.321775 4.229539 10.822228 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341032 6.371066 6.410206 37 H 6.875438 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799565 8.189710 3.146438 43 H 7.554094 1.081048 9.791564 2.946810 8.431132 44 H 3.131292 8.473986 5.779869 8.548411 1.081036 45 H 9.104914 2.747010 11.315088 2.163252 9.557783 46 H 7.242818 4.021113 8.730738 2.146168 6.928769 47 H 10.834993 5.085873 13.139141 3.409993 10.907934 48 H 9.348595 5.891264 11.011171 3.410030 8.717561 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819730 6.764285 6.054497 6.927089 34 H 6.965090 6.346861 8.177159 7.655797 8.485122 35 H 6.172729 4.650605 7.109577 5.830337 6.966608 36 H 7.656119 6.331365 8.708008 7.563908 8.671661 37 H 6.517106 5.586027 7.614795 6.830797 7.755654 38 H 6.852662 5.113922 7.689456 6.183322 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132539 10.166395 12.354933 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227391 8.454265 10.345842 9.660452 10.545997 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726291 8.140553 10.438755 8.973579 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823683 4.719348 3.650929 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216321 5.924738 44 H 11.079105 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848548 5.916270 7.000650 6.630338 46 H 4.602419 5.546947 4.307091 5.827714 3.809076 47 H 2.670549 8.961737 7.668974 9.029389 8.124996 48 H 2.672845 8.031248 6.531325 8.177526 6.058471 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201184 7.013104 4.499983 5.239774 4.198413 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965631 6.714200 7.399039 9.219554 11.192505 46 H 5.501234 4.985457 4.180635 5.836432 9.387941 47 H 9.694041 8.522947 8.729788 10.630682 13.272387 48 H 7.810852 7.253005 6.257828 7.893430 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300137 2.293885 10.228318 0.000000 46 H 8.327660 7.851328 4.769595 7.336159 4.296035 47 H 13.103419 11.190463 4.728489 11.396066 2.463270 48 H 10.347336 10.043493 6.330150 8.910768 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837307232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293698275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2816 2632. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000148 -0.000000557 -0.000000400 2 9 0.000000093 -0.000000037 0.000000163 3 9 -0.000000217 0.000000868 0.000000499 4 8 -0.000000103 0.000000319 0.000000133 5 7 0.000000288 0.000000109 0.000000447 6 7 -0.000000011 -0.000000183 -0.000000384 7 7 0.000000112 0.000000190 0.000000827 8 7 0.000000248 0.000000293 0.000001031 9 7 -0.000000022 -0.000000420 -0.000000635 10 6 -0.000000033 0.000000161 0.000000127 11 6 -0.000000102 0.000000014 -0.000000221 12 6 0.000000160 -0.000000040 0.000000311 13 6 -0.000000080 0.000000324 0.000000188 14 6 -0.000000303 0.000000224 -0.000000401 15 6 -0.000000102 -0.000000259 -0.000000243 16 6 0.000000017 0.000000245 0.000000229 17 6 -0.000000161 0.000000623 0.000000316 18 6 0.000000092 -0.000000448 -0.000000332 19 6 -0.000000056 0.000000410 0.000000343 20 6 -0.000000211 0.000000809 0.000000385 21 6 0.000000461 -0.000000127 0.000000841 22 6 0.000000115 -0.000000678 -0.000000499 23 6 -0.000000155 0.000000700 0.000000404 24 6 -0.000000013 -0.000000450 -0.000000491 25 6 0.000000457 0.000000238 0.000000869 26 6 0.000000029 -0.000000709 -0.000000599 27 6 -0.000000063 -0.000000204 -0.000000354 28 6 0.000000059 -0.000000703 -0.000000621 29 6 -0.000000123 -0.000000194 -0.000000417 30 6 0.000000000 -0.000000426 -0.000000573 31 6 -0.000000103 -0.000000458 -0.000000554 32 1 -0.000000059 -0.000000078 -0.000000228 33 1 0.000000191 -0.000000219 0.000000239 34 1 0.000000241 -0.000000241 0.000000239 35 1 -0.000000330 0.000000315 -0.000000386 36 1 -0.000000348 0.000000403 -0.000000325 37 1 -0.000000351 0.000000136 -0.000000616 38 1 0.000000004 0.000000293 0.000000328 39 1 -0.000000234 0.000000699 0.000000277 40 1 -0.000000007 0.000000329 0.000000355 41 1 -0.000000311 0.000001029 0.000000448 42 1 0.000000373 -0.000000110 0.000000765 43 1 0.000000191 -0.000000898 -0.000000541 44 1 0.000000253 0.000000487 0.000001102 45 1 0.000000138 -0.000000893 -0.000000687 46 1 -0.000000117 -0.000000004 -0.000000277 47 1 0.000000104 -0.000000891 -0.000000738 48 1 -0.000000157 0.000000005 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000416 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 0.000000024 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 76 DE= 1.91D-11 DEPred=-2.06D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00320 0.00363 0.00543 0.00553 Eigenvalues --- 0.00842 0.01000 0.01291 0.01439 0.01514 Eigenvalues --- 0.01816 0.01874 0.01901 0.02046 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02252 0.02258 0.02266 0.02424 Eigenvalues --- 0.02488 0.02508 0.02615 0.02798 0.03974 Eigenvalues --- 0.04238 0.04875 0.05089 0.05434 0.05622 Eigenvalues --- 0.05675 0.05708 0.05976 0.06434 0.06637 Eigenvalues --- 0.07353 0.07971 0.08298 0.09238 0.12507 Eigenvalues --- 0.14646 0.15329 0.15776 0.15931 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16024 0.16082 0.16168 0.16763 0.17128 Eigenvalues --- 0.17443 0.19501 0.20461 0.22002 0.22238 Eigenvalues --- 0.22641 0.22765 0.23365 0.23878 0.24070 Eigenvalues --- 0.24552 0.24607 0.24803 0.24995 0.25096 Eigenvalues --- 0.25137 0.25324 0.25863 0.26322 0.27641 Eigenvalues --- 0.27723 0.28895 0.29676 0.30781 0.31726 Eigenvalues --- 0.32933 0.33115 0.34226 0.34448 0.34457 Eigenvalues --- 0.34555 0.34656 0.34754 0.34828 0.35341 Eigenvalues --- 0.35352 0.35357 0.35461 0.35471 0.35535 Eigenvalues --- 0.35703 0.35901 0.35961 0.36060 0.36208 Eigenvalues --- 0.37004 0.41248 0.41733 0.42467 0.42818 Eigenvalues --- 0.43383 0.44706 0.44822 0.45364 0.46113 Eigenvalues --- 0.46462 0.46993 0.47164 0.47446 0.47669 Eigenvalues --- 0.48170 0.49117 0.49637 0.51308 0.52382 Eigenvalues --- 0.53197 0.53719 0.54891 0.56268 0.60603 Eigenvalues --- 0.64812 0.67306 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.34443285D-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= 1.66143969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 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0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 D64 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.767392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671829 2.621710 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963782 -0.889621 -1.441930 4 8 0 -0.771347 0.245914 -1.229451 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827008 2.687796 -0.372884 8 7 0 -3.686373 3.488527 0.624271 9 7 0 8.584636 0.992327 -1.721469 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391413 -2.121647 21 6 0 -3.218928 2.462676 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579433 -0.398389 26 6 0 5.127246 -0.656786 1.224526 27 6 0 3.959573 -0.086083 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153741 0.318144 -1.390284 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653817 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985321 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677204 -1.356486 37 1 0 -0.434534 -3.527914 -0.590875 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690566 0.027769 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104448 -0.247471 -3.140511 42 1 0 -3.640794 2.041828 2.216518 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874536 4.321612 -1.181340 45 1 0 5.129670 -1.052003 2.235705 46 1 0 3.029791 -0.028325 -1.369639 47 1 0 7.251799 -0.321680 1.220371 48 1 0 5.173430 0.698154 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350372 2.794802 1.350379 8 N 7.089616 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012353 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468088 5.732488 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050911 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554350 25 C 7.021852 5.085916 6.193114 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452152 7.710996 27 C 4.964232 7.993885 10.970887 4.760765 6.591998 28 C 6.083331 9.967774 13.469718 7.361045 8.720231 29 C 6.283833 9.351897 12.177674 5.927710 7.744649 30 C 6.763164 10.262516 13.379633 7.139473 8.738383 31 C 8.188649 11.647218 14.626434 8.360956 9.972912 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034581 5.746293 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591287 44 H 7.968119 6.088210 6.629238 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982991 46 H 4.883529 7.354176 10.030881 3.813595 5.903825 47 H 6.790837 10.838773 14.473878 8.408011 9.645204 48 H 7.106841 9.817251 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634642 12.740140 0.000000 10 C 3.179293 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119675 11.709761 1.531702 14 C 3.005867 5.362142 6.863080 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269159 12.831146 2.571201 17 C 5.436372 3.613946 4.437411 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720263 14.123171 3.861224 20 C 6.778789 4.599149 4.873433 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276196 3.504229 22 C 2.313607 6.414441 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986711 14.370199 4.327774 24 C 2.446590 6.672722 8.631301 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822393 6.432185 8.561854 4.835151 5.497377 28 C 4.866611 8.728562 10.688991 3.509380 7.856298 29 C 4.206439 7.441855 9.605071 3.512157 6.788261 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455178 9.663375 11.766427 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330945 2.162197 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045057 9.256722 2.813202 36 H 4.037639 5.454534 6.747540 11.012163 2.760225 37 H 3.260154 6.373504 7.828249 10.151662 3.496611 38 H 3.737461 1.954485 4.043845 9.561802 1.929021 39 H 5.191932 3.529782 4.784932 11.344979 2.702396 40 H 7.569075 5.850882 5.236977 14.979462 4.725561 41 H 7.516982 5.197804 5.490191 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886828 3.901783 43 H 3.356844 7.249095 8.657722 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873142 45 H 4.091332 8.317824 10.046679 5.636958 7.075455 46 H 2.442588 5.653258 7.839055 5.658782 4.695863 47 H 5.834818 9.696398 11.598130 3.486759 8.845932 48 H 4.840887 7.556561 9.770860 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525109 3.396477 5.990202 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947877 5.362870 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217867 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065603 6.081782 4.610946 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379104 8.447621 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105995 6.802418 4.128205 4.726013 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102867 7.257721 5.179113 4.750252 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598904 7.064414 3.955755 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629229 7.980421 5.938690 5.163159 45 H 9.233685 9.480852 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138063 27 C 7.909266 3.766182 9.655547 1.402996 7.705281 28 C 9.945707 4.417375 12.136949 2.424392 9.959434 29 C 9.056385 4.950157 10.877011 2.424381 8.658273 30 C 10.014960 5.216377 12.062681 2.800118 9.744617 31 C 11.244028 6.622180 13.321775 4.229539 10.822223 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744741 4.853031 6.445232 36 H 5.965823 5.804168 4.341030 6.371066 6.410204 37 H 6.875437 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377343 7.303193 4.141999 40 H 4.608502 8.508620 2.163202 9.947130 5.903385 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799560 8.189711 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779869 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557819 46 H 7.242776 4.021109 8.730732 2.146168 6.928720 47 H 10.835020 5.085874 13.139144 3.409993 10.907964 48 H 9.348559 5.891260 11.011167 3.410030 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683144 4.819709 6.764297 6.054478 6.927086 34 H 6.965102 6.346845 8.177168 7.655783 8.485120 35 H 6.172719 4.650621 7.109569 5.830351 6.966611 36 H 7.656109 6.331378 8.708001 7.563920 8.671663 37 H 6.517090 5.586046 7.614782 6.830815 7.755656 38 H 6.852672 5.113907 7.689465 6.183308 7.402094 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227411 8.454245 10.345859 9.660433 10.545995 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140526 10.438773 8.973552 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823680 4.719346 3.650930 2.549127 6.701417 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000672 6.630317 46 H 4.602419 5.546953 4.307051 5.827686 3.809108 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672844 8.031253 6.531296 8.177503 6.058494 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239771 4.198408 43 H 6.851318 5.681491 6.554662 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693393 45 H 7.965611 6.714169 7.399056 9.219556 11.192509 46 H 5.501259 4.985494 4.180604 5.836426 9.387933 47 H 9.694029 8.522926 8.729802 10.630685 13.272391 48 H 7.810873 7.253034 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588276 9.300173 2.293897 10.228355 0.000000 46 H 8.327656 7.851290 4.769587 7.336108 4.296034 47 H 13.103421 11.190490 4.728492 11.396097 2.463271 48 H 10.347334 10.043460 6.330142 8.910721 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839105010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295495778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000091 -0.000000620 -0.000000351 2 9 0.000000087 -0.000000040 0.000000159 3 9 -0.000000190 0.000000875 0.000000508 4 8 -0.000000074 0.000000254 0.000000145 5 7 0.000000179 -0.000000031 0.000000660 6 7 -0.000000149 -0.000000190 -0.000000311 7 7 0.000000253 0.000000224 0.000000623 8 7 0.000000463 0.000000106 0.000001037 9 7 -0.000000103 -0.000000446 -0.000000595 10 6 0.000000016 0.000000115 0.000000075 11 6 -0.000000134 0.000000065 -0.000000187 12 6 0.000000212 -0.000000118 0.000000295 13 6 -0.000000088 0.000000345 0.000000217 14 6 -0.000000272 0.000000210 -0.000000412 15 6 0.000000087 -0.000000202 -0.000000387 16 6 -0.000000024 0.000000240 0.000000241 17 6 -0.000000188 0.000000626 0.000000292 18 6 -0.000000039 -0.000000464 -0.000000522 19 6 -0.000000027 0.000000414 0.000000355 20 6 -0.000000215 0.000000810 0.000000394 21 6 0.000000319 0.000000100 0.000000782 22 6 0.000000128 -0.000000683 -0.000000385 23 6 -0.000000188 0.000000692 0.000000389 24 6 0.000000029 -0.000000456 -0.000000441 25 6 0.000000181 0.000000405 0.000000987 26 6 0.000000136 -0.000000676 -0.000000580 27 6 -0.000000098 -0.000000203 -0.000000457 28 6 0.000000043 -0.000000672 -0.000000654 29 6 -0.000000028 -0.000000206 -0.000000397 30 6 -0.000000007 -0.000000436 -0.000000545 31 6 -0.000000045 -0.000000444 -0.000000587 32 1 -0.000000064 -0.000000065 -0.000000229 33 1 0.000000235 -0.000000200 0.000000249 34 1 0.000000225 -0.000000247 0.000000241 35 1 -0.000000342 0.000000310 -0.000000372 36 1 -0.000000350 0.000000405 -0.000000323 37 1 -0.000000359 0.000000144 -0.000000612 38 1 -0.000000016 0.000000336 0.000000333 39 1 -0.000000217 0.000000705 0.000000273 40 1 -0.000000006 0.000000329 0.000000345 41 1 -0.000000314 0.000001031 0.000000446 42 1 0.000000418 -0.000000110 0.000000706 43 1 0.000000228 -0.000000900 -0.000000478 44 1 0.000000294 0.000000450 0.000001105 45 1 0.000000124 -0.000000865 -0.000000669 46 1 -0.000000132 -0.000000031 -0.000000273 47 1 0.000000085 -0.000000869 -0.000000740 48 1 -0.000000164 -0.000000017 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 77 DE= 4.55D-12 DEPred=-4.77D-12 R=-9.54D-01 Trust test=-9.54D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00334 0.00368 0.00544 0.00578 Eigenvalues --- 0.00858 0.01001 0.01318 0.01430 0.01514 Eigenvalues --- 0.01816 0.01876 0.01898 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02252 0.02258 0.02266 0.02424 Eigenvalues --- 0.02489 0.02508 0.02608 0.02798 0.03973 Eigenvalues --- 0.04237 0.04872 0.05083 0.05424 0.05623 Eigenvalues --- 0.05674 0.05707 0.05978 0.06437 0.06646 Eigenvalues --- 0.07351 0.07983 0.08300 0.09240 0.12529 Eigenvalues --- 0.14653 0.15270 0.15795 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16025 0.16084 0.16168 0.16794 0.17128 Eigenvalues --- 0.17421 0.19475 0.20460 0.22005 0.22256 Eigenvalues --- 0.22639 0.22790 0.23378 0.23862 0.24084 Eigenvalues --- 0.24545 0.24586 0.24802 0.24997 0.25110 Eigenvalues --- 0.25130 0.25333 0.25864 0.26322 0.27644 Eigenvalues --- 0.27736 0.28905 0.29677 0.30781 0.31742 Eigenvalues --- 0.32902 0.33109 0.34228 0.34448 0.34456 Eigenvalues --- 0.34547 0.34655 0.34755 0.34828 0.35340 Eigenvalues --- 0.35346 0.35354 0.35460 0.35471 0.35535 Eigenvalues --- 0.35703 0.35901 0.35961 0.36066 0.36207 Eigenvalues --- 0.37003 0.41234 0.41715 0.42459 0.42818 Eigenvalues --- 0.43391 0.44706 0.44842 0.45356 0.46081 Eigenvalues --- 0.46463 0.47001 0.47158 0.47453 0.47672 Eigenvalues --- 0.48162 0.49112 0.49635 0.51370 0.52385 Eigenvalues --- 0.53234 0.53730 0.54881 0.56275 0.60629 Eigenvalues --- 0.64817 0.67308 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.09891849D-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= 1.45013088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.400961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671843 2.621702 2 9 0 -3.554166 -0.958775 1.771965 3 9 0 -6.963783 -0.889610 -1.441934 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827008 2.687797 -0.372870 8 7 0 -3.686368 3.488527 0.624295 9 7 0 8.584635 0.992321 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391399 -2.121649 21 6 0 -3.218924 2.462671 1.314822 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398367 26 6 0 5.127237 -0.656729 1.224545 27 6 0 3.959581 -0.086139 -0.813466 28 6 0 6.326034 -0.253732 0.657983 29 6 0 5.153749 0.318086 -1.390306 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293426 1.048732 1.149663 34 1 0 -1.717346 0.385031 1.985323 35 1 0 -0.124129 -2.144598 -1.658520 36 1 0 -1.791735 -2.677198 -1.356499 37 1 0 -0.434535 -3.527913 -0.590891 38 1 0 -0.965735 1.199988 -1.302736 39 1 0 -2.690566 0.027784 -2.526458 40 1 0 -5.988686 -1.203349 0.958382 41 1 0 -5.104449 -0.247451 -3.140512 42 1 0 -3.640789 2.041820 2.216533 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874533 4.321621 -1.181314 45 1 0 5.129656 -1.051896 2.235744 46 1 0 3.029805 -0.028422 -1.369675 47 1 0 7.251783 -0.321579 1.220406 48 1 0 5.173445 0.698052 -2.406841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881576 4.569560 6.350370 2.794802 1.350379 8 N 7.089614 4.594902 5.846267 4.737957 2.188973 9 N 9.349292 12.781290 15.664390 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302822 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021851 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710966 27 C 4.964234 7.993893 10.970889 4.760775 6.592028 28 C 6.083332 9.967767 13.469715 7.361036 8.720206 29 C 6.283836 9.351904 12.177676 5.927718 7.744676 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188651 11.647219 14.626433 8.360955 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824478 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034587 5.746299 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591285 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965179 7.982940 46 H 4.883532 7.354191 10.030886 3.813618 5.903886 47 H 6.790837 10.838762 14.473874 8.407999 9.645164 48 H 7.106844 9.817264 12.278600 6.077106 8.032518 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269164 12.831145 2.571201 17 C 5.436372 3.613944 4.437415 12.071054 2.543256 18 C 1.375044 5.963230 7.761822 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873438 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504231 22 C 2.313607 6.414438 7.919993 7.772184 4.748263 23 C 7.356620 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412107 1.323882 1.352939 11.754728 4.038002 26 C 3.732186 7.880299 9.758232 4.832391 6.767383 27 C 2.822388 6.432220 8.561888 4.835151 5.497386 28 C 4.866614 8.728536 10.688959 3.509380 7.856291 29 C 4.206435 7.441886 9.605103 3.512157 6.788268 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663378 11.766428 1.163035 9.183521 32 H 3.327501 4.929214 5.928086 10.926733 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256716 2.813203 36 H 4.037640 5.454534 6.747544 11.012158 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784936 11.344977 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490196 13.818166 4.710258 42 H 6.364526 3.226778 2.151805 12.886829 3.901786 43 H 3.356844 7.249094 8.657717 7.743194 5.761915 44 H 7.130102 2.102444 2.147869 11.945231 4.873144 45 H 4.091340 8.317772 10.046616 5.636957 7.075442 46 H 2.442577 5.653326 7.839122 5.658782 4.695882 47 H 5.834823 9.696355 11.598078 3.486759 8.845921 48 H 4.840881 7.556617 9.770917 3.491782 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637886 8.276400 6.579997 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339022 7.754972 9.366532 7.651557 5.968500 29 C 6.549914 6.958979 8.211052 6.628837 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580772 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339375 6.839623 8.562703 6.878875 4.850326 46 H 4.528519 5.065649 6.081796 4.610906 3.695186 47 H 8.283089 8.673886 10.361677 8.624004 6.869062 48 H 7.013772 7.379138 8.447630 6.965326 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802413 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257718 5.179115 4.750254 26 C 9.090142 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220752 31 C 11.727427 11.051835 5.697013 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064409 3.955762 5.098710 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980417 5.938691 5.163160 45 H 9.233676 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469282 2.659850 8.498603 7.836129 47 H 11.216981 11.087229 4.657331 12.584792 12.469892 48 H 9.665548 8.670945 4.626316 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231828 7.962363 0.000000 26 C 8.910512 3.036307 11.050021 1.402751 9.138028 27 C 7.909296 3.766187 9.655550 1.402996 7.705317 28 C 9.945678 4.417375 12.136945 2.424393 9.959403 29 C 9.056413 4.950162 10.877014 2.424381 8.658307 30 C 10.014959 5.216380 12.062681 2.800119 9.744617 31 C 11.244029 6.622183 13.321773 4.229539 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760952 6.105836 4.568848 3.887185 34 H 2.649698 4.450333 5.155368 5.915378 4.131559 35 H 6.296464 4.862258 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677341 5.577219 5.089499 5.509242 3.140627 39 H 4.578567 7.200832 3.377344 7.303192 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883916 4.799566 8.189707 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779870 8.548408 1.081036 45 H 9.104892 2.747008 11.315086 2.163252 9.557760 46 H 7.242837 4.021115 8.730739 2.146168 6.928791 47 H 10.834974 5.085872 13.139139 3.409993 10.907914 48 H 9.348610 5.891266 11.011172 3.410030 8.717578 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683115 4.819738 6.764275 6.054503 6.927088 34 H 6.965082 6.346866 8.177151 7.655802 8.485121 35 H 6.172736 4.650597 7.109582 5.830330 6.966608 36 H 7.656126 6.331359 8.708013 7.563902 8.671660 37 H 6.517117 5.586019 7.614804 6.830790 7.755655 38 H 6.852654 5.113927 7.689449 6.183325 7.402093 39 H 8.698082 6.868171 9.566556 7.931482 9.229649 40 H 11.132537 10.166396 12.354931 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227378 8.454273 10.345830 9.660459 10.545995 43 H 2.935380 4.308819 4.267097 5.311024 5.297217 44 H 9.726276 8.140563 10.438740 8.973588 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279434 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856727 5.778100 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580335 5.216320 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848552 5.916251 7.000635 6.630350 46 H 4.602419 5.546944 4.307109 5.827726 3.809060 47 H 2.670549 8.961739 7.668959 9.029378 8.125004 48 H 2.672845 8.031245 6.531338 8.177535 6.058459 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634552 2.417974 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198415 43 H 6.851318 5.681491 6.554662 8.256401 9.349850 44 H 7.084251 8.241199 3.660989 4.503365 6.693395 45 H 7.965642 6.714219 7.399028 9.219552 11.192502 46 H 5.501221 4.985439 4.180648 5.836434 9.387943 47 H 9.694049 8.522960 8.729778 10.630679 13.272384 48 H 7.810842 7.252992 6.257837 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300116 2.293879 10.228294 0.000000 46 H 8.327660 7.851346 4.769599 7.336182 4.296035 47 H 13.103417 11.190445 4.728488 11.396044 2.463270 48 H 10.347335 10.043507 6.330155 8.910786 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837253163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293644340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2507 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000511 -0.000000392 2 9 0.000000107 -0.000000041 0.000000187 3 9 -0.000000201 0.000000866 0.000000498 4 8 -0.000000097 0.000000310 0.000000118 5 7 0.000000335 0.000000035 0.000000491 6 7 0.000000042 -0.000000215 -0.000000332 7 7 0.000000158 0.000000219 0.000000768 8 7 0.000000313 0.000000273 0.000000976 9 7 -0.000000015 -0.000000422 -0.000000639 10 6 -0.000000031 0.000000189 0.000000135 11 6 -0.000000046 -0.000000082 -0.000000223 12 6 0.000000170 -0.000000064 0.000000287 13 6 -0.000000043 0.000000324 0.000000244 14 6 -0.000000340 0.000000258 -0.000000371 15 6 -0.000000170 -0.000000240 -0.000000246 16 6 -0.000000003 0.000000240 0.000000231 17 6 -0.000000183 0.000000620 0.000000258 18 6 0.000000140 -0.000000404 -0.000000304 19 6 -0.000000088 0.000000415 0.000000295 20 6 -0.000000229 0.000000804 0.000000379 21 6 0.000000379 0.000000002 0.000000792 22 6 0.000000141 -0.000000687 -0.000000581 23 6 -0.000000142 0.000000705 0.000000448 24 6 -0.000000044 -0.000000457 -0.000000511 25 6 0.000000369 0.000000227 0.000000957 26 6 -0.000000006 -0.000000707 -0.000000628 27 6 -0.000000021 -0.000000199 -0.000000298 28 6 0.000000061 -0.000000720 -0.000000625 29 6 -0.000000194 -0.000000193 -0.000000425 30 6 -0.000000072 -0.000000453 -0.000000542 31 6 -0.000000045 -0.000000425 -0.000000581 32 1 -0.000000077 -0.000000092 -0.000000221 33 1 0.000000184 -0.000000201 0.000000234 34 1 0.000000234 -0.000000229 0.000000254 35 1 -0.000000319 0.000000323 -0.000000404 36 1 -0.000000356 0.000000395 -0.000000339 37 1 -0.000000345 0.000000130 -0.000000627 38 1 -0.000000003 0.000000312 0.000000328 39 1 -0.000000232 0.000000704 0.000000267 40 1 0.000000005 0.000000331 0.000000357 41 1 -0.000000300 0.000001030 0.000000453 42 1 0.000000374 -0.000000139 0.000000792 43 1 0.000000199 -0.000000902 -0.000000554 44 1 0.000000260 0.000000465 0.000001115 45 1 0.000000142 -0.000000915 -0.000000668 46 1 -0.000000102 0.000000005 -0.000000285 47 1 0.000000118 -0.000000893 -0.000000727 48 1 -0.000000147 0.000000008 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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 78 DE= 3.18D-12 DEPred=-9.40D-12 R=-3.39D-01 Trust test=-3.39D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00318 0.00364 0.00541 0.00567 Eigenvalues --- 0.00853 0.01000 0.01300 0.01433 0.01514 Eigenvalues --- 0.01815 0.01874 0.01899 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02252 0.02258 0.02265 0.02424 Eigenvalues --- 0.02488 0.02508 0.02616 0.02798 0.03973 Eigenvalues --- 0.04237 0.04875 0.05087 0.05429 0.05622 Eigenvalues --- 0.05675 0.05708 0.05975 0.06432 0.06632 Eigenvalues --- 0.07350 0.07971 0.08293 0.09239 0.12517 Eigenvalues --- 0.14647 0.15310 0.15779 0.15933 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16081 0.16169 0.16779 0.17128 Eigenvalues --- 0.17418 0.19486 0.20462 0.21998 0.22238 Eigenvalues --- 0.22639 0.22767 0.23371 0.23871 0.24075 Eigenvalues --- 0.24552 0.24596 0.24808 0.24995 0.25100 Eigenvalues --- 0.25129 0.25329 0.25862 0.26313 0.27638 Eigenvalues --- 0.27705 0.28898 0.29676 0.30776 0.31725 Eigenvalues --- 0.32916 0.33120 0.34225 0.34448 0.34455 Eigenvalues --- 0.34550 0.34659 0.34753 0.34826 0.35341 Eigenvalues --- 0.35348 0.35353 0.35460 0.35472 0.35535 Eigenvalues --- 0.35704 0.35900 0.35956 0.36065 0.36216 Eigenvalues --- 0.37000 0.41236 0.41716 0.42466 0.42813 Eigenvalues --- 0.43376 0.44697 0.44817 0.45362 0.46096 Eigenvalues --- 0.46464 0.47002 0.47153 0.47452 0.47670 Eigenvalues --- 0.48157 0.49102 0.49645 0.51330 0.52347 Eigenvalues --- 0.53214 0.53717 0.54874 0.56261 0.60610 Eigenvalues --- 0.64834 0.67314 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.19352604D-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= 1.78169196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 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=-1.383394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621710 2 9 0 -3.554165 -0.958763 1.771971 3 9 0 -6.963782 -0.889622 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686373 3.488527 0.624269 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548626 -0.906781 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218928 2.462676 1.314804 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579433 -0.398392 26 6 0 5.127247 -0.656791 1.224524 27 6 0 3.959572 -0.086079 -0.813442 28 6 0 6.326043 -0.253792 0.657964 29 6 0 5.153740 0.318149 -1.390282 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050775 33 1 0 -0.293426 1.048741 1.149655 34 1 0 -1.717345 0.385044 1.985321 35 1 0 -0.124130 -2.144605 -1.658510 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527915 -0.590874 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690566 0.027767 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104448 -0.247473 -3.140511 42 1 0 -3.640794 2.041829 2.216516 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874535 4.321611 -1.181342 45 1 0 5.129671 -1.052012 2.235702 46 1 0 3.029790 -0.028317 -1.369636 47 1 0 7.251800 -0.321687 1.220368 48 1 0 5.173429 0.698163 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594897 5.846261 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468087 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554349 25 C 7.021853 5.085915 6.193114 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.710998 27 C 4.964232 7.993884 10.970886 4.760764 6.591995 28 C 6.083331 9.967774 13.469718 7.361045 8.720233 29 C 6.283833 9.351896 12.177674 5.927709 7.744646 30 C 6.763163 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034580 5.746292 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591288 44 H 7.968119 6.088210 6.629238 4.586615 3.127186 45 H 4.444326 8.696709 12.641320 6.965193 7.982995 46 H 4.883529 7.354174 10.030880 3.813593 5.903820 47 H 6.790837 10.838773 14.473878 8.408012 9.645207 48 H 7.106841 9.817250 12.278596 6.077090 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740139 0.000000 10 C 3.179292 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119675 11.709761 1.531702 14 C 3.005867 5.362142 6.863080 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269158 12.831145 2.571201 17 C 5.436372 3.613946 4.437410 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720262 14.123171 3.861224 20 C 6.778789 4.599149 4.873432 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276195 3.504229 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202486 4.986710 14.370199 4.327774 24 C 2.446590 6.672722 8.631301 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732181 7.880332 9.758272 4.832391 6.767393 27 C 2.822394 6.432182 8.561851 4.835151 5.497376 28 C 4.866611 8.728564 10.688993 3.509380 7.856299 29 C 4.206440 7.441852 9.605067 3.512157 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663374 11.766427 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330944 2.162197 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756945 5.282491 7.045057 9.256723 2.813202 36 H 4.037639 5.454534 6.747539 11.012164 2.760225 37 H 3.260154 6.373504 7.828249 10.151663 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191932 3.529782 4.784932 11.344980 2.702396 40 H 7.569075 5.850882 5.236976 14.979462 4.725561 41 H 7.516982 5.197804 5.490190 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886827 3.901783 43 H 3.356844 7.249096 8.657723 7.743186 5.761917 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091331 8.317828 10.046683 5.636958 7.075456 46 H 2.442588 5.653252 7.839049 5.658782 4.695861 47 H 5.834818 9.696401 11.598133 3.486759 8.845933 48 H 4.840888 7.556556 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525110 3.396477 5.990202 5.385979 22 C 3.912638 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151214 6.637910 8.276406 6.579979 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754992 9.366538 7.651543 5.968497 29 C 6.549920 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700770 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839664 8.562712 6.878839 4.850318 46 H 4.528530 5.065599 6.081781 4.610950 3.695193 47 H 8.283083 8.673917 10.361686 8.623981 6.869058 48 H 7.013780 7.379100 8.447620 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105995 6.802418 4.128204 4.726013 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102867 7.257722 5.179113 4.750252 26 C 9.090149 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813004 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338905 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316697 4.598904 7.064414 3.955754 5.098704 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629229 7.980421 5.938689 5.163158 45 H 9.233686 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469272 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962367 0.000000 26 C 8.910547 3.036309 11.050024 1.402751 9.138066 27 C 7.909263 3.766182 9.655546 1.402996 7.705278 28 C 9.945708 4.417375 12.136949 2.424392 9.959436 29 C 9.056382 4.950156 10.877011 2.424381 8.658270 30 C 10.014959 5.216377 12.062681 2.800118 9.744616 31 C 11.244027 6.622179 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371067 6.410203 37 H 6.875437 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377343 7.303193 4.141999 40 H 4.608501 8.508620 2.163202 9.947130 5.903384 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883924 4.799559 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779868 8.548411 1.081036 45 H 9.104954 2.747014 11.315090 2.163251 9.557824 46 H 7.242771 4.021109 8.730732 2.146168 6.928714 47 H 10.835023 5.085874 13.139145 3.409993 10.907967 48 H 9.348555 5.891260 11.011167 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683145 4.819706 6.764298 6.054475 6.927085 34 H 6.965104 6.346843 8.177168 7.655780 8.485119 35 H 6.172717 4.650623 7.109568 5.830353 6.966612 36 H 7.656108 6.331379 8.708000 7.563922 8.671664 37 H 6.517088 5.586049 7.614781 6.830818 7.755657 38 H 6.852673 5.113905 7.689466 6.183307 7.402094 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132542 10.166390 12.354936 11.488465 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227413 8.454242 10.345860 9.660430 10.545995 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726315 8.140522 10.438775 8.973549 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318475 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580339 5.216323 5.924738 44 H 11.079098 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916303 7.000675 6.630315 46 H 4.602419 5.546954 4.307046 5.827683 3.809112 47 H 2.670549 8.961733 7.668997 9.029406 8.124981 48 H 2.672844 8.031253 6.531291 8.177500 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250603 4.754098 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239771 4.198407 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693393 45 H 7.965609 6.714165 7.399058 9.219556 11.192509 46 H 5.501262 4.985498 4.180600 5.836425 9.387932 47 H 9.694027 8.522924 8.729803 10.630686 13.272392 48 H 7.810875 7.253038 6.257804 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448613 4.162932 9.269424 0.000000 45 H 11.588276 9.300177 2.293898 10.228360 0.000000 46 H 8.327656 7.851286 4.769586 7.336102 4.296034 47 H 13.103421 11.190493 4.728492 11.396100 2.463271 48 H 10.347334 10.043456 6.330141 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839244673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295635415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000000640 -0.000000348 2 9 0.000000090 -0.000000039 0.000000161 3 9 -0.000000196 0.000000876 0.000000508 4 8 -0.000000076 0.000000270 0.000000157 5 7 0.000000132 0.000000022 0.000000619 6 7 -0.000000173 -0.000000181 -0.000000361 7 7 0.000000252 0.000000223 0.000000658 8 7 0.000000422 0.000000129 0.000001094 9 7 -0.000000109 -0.000000447 -0.000000593 10 6 -0.000000004 0.000000124 0.000000064 11 6 -0.000000155 0.000000073 -0.000000193 12 6 0.000000199 -0.000000106 0.000000300 13 6 -0.000000099 0.000000340 0.000000209 14 6 -0.000000261 0.000000209 -0.000000418 15 6 0.000000100 -0.000000202 -0.000000385 16 6 -0.000000003 0.000000247 0.000000215 17 6 -0.000000180 0.000000626 0.000000316 18 6 -0.000000050 -0.000000497 -0.000000501 19 6 -0.000000029 0.000000412 0.000000363 20 6 -0.000000199 0.000000813 0.000000397 21 6 0.000000353 0.000000037 0.000000814 22 6 0.000000107 -0.000000669 -0.000000336 23 6 -0.000000197 0.000000687 0.000000380 24 6 0.000000072 -0.000000451 -0.000000422 25 6 0.000000249 0.000000353 0.000000925 26 6 0.000000126 -0.000000678 -0.000000569 27 6 -0.000000120 -0.000000216 -0.000000455 28 6 0.000000037 -0.000000666 -0.000000644 29 6 0.000000003 -0.000000201 -0.000000419 30 6 0.000000020 -0.000000428 -0.000000552 31 6 -0.000000061 -0.000000454 -0.000000579 32 1 -0.000000058 -0.000000061 -0.000000228 33 1 0.000000238 -0.000000208 0.000000251 34 1 0.000000231 -0.000000249 0.000000239 35 1 -0.000000347 0.000000305 -0.000000367 36 1 -0.000000345 0.000000408 -0.000000317 37 1 -0.000000359 0.000000145 -0.000000611 38 1 -0.000000010 0.000000329 0.000000327 39 1 -0.000000225 0.000000702 0.000000279 40 1 -0.000000011 0.000000328 0.000000347 41 1 -0.000000316 0.000001031 0.000000445 42 1 0.000000418 -0.000000103 0.000000698 43 1 0.000000208 -0.000000896 -0.000000495 44 1 0.000000289 0.000000471 0.000001090 45 1 0.000000125 -0.000000852 -0.000000690 46 1 -0.000000142 -0.000000034 -0.000000280 47 1 0.000000083 -0.000000865 -0.000000744 48 1 -0.000000165 -0.000000020 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001094 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 DE= -2.14D-11 DEPred=-1.38D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00339 0.00370 0.00543 0.00579 Eigenvalues --- 0.00858 0.01001 0.01323 0.01434 0.01514 Eigenvalues --- 0.01816 0.01877 0.01899 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02424 Eigenvalues --- 0.02490 0.02508 0.02624 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05093 0.05428 0.05624 Eigenvalues --- 0.05674 0.05708 0.05978 0.06445 0.06650 Eigenvalues --- 0.07350 0.07979 0.08303 0.09241 0.12536 Eigenvalues --- 0.14653 0.15357 0.15798 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16083 0.16168 0.16793 0.17124 Eigenvalues --- 0.17422 0.19483 0.20487 0.22019 0.22261 Eigenvalues --- 0.22669 0.22800 0.23380 0.23877 0.24097 Eigenvalues --- 0.24559 0.24605 0.24806 0.24997 0.25112 Eigenvalues --- 0.25133 0.25337 0.25865 0.26309 0.27641 Eigenvalues --- 0.27716 0.28914 0.29676 0.30781 0.31732 Eigenvalues --- 0.32933 0.33124 0.34228 0.34448 0.34456 Eigenvalues --- 0.34551 0.34663 0.34756 0.34828 0.35343 Eigenvalues --- 0.35349 0.35357 0.35460 0.35471 0.35535 Eigenvalues --- 0.35702 0.35900 0.35958 0.36067 0.36213 Eigenvalues --- 0.37009 0.41240 0.41718 0.42461 0.42820 Eigenvalues --- 0.43389 0.44733 0.44834 0.45364 0.46093 Eigenvalues --- 0.46465 0.47012 0.47169 0.47456 0.47674 Eigenvalues --- 0.48167 0.49113 0.49652 0.51376 0.52338 Eigenvalues --- 0.53232 0.53721 0.54895 0.56273 0.60611 Eigenvalues --- 0.64834 0.67331 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.04466224D-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: 0.50404 0.49596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 -0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 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D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 -0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 -0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 -0.00000 0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 -0.00000 -0.00000 -0.00000 1.24070 D32 -2.99198 -0.00000 -0.00000 0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 -0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 -0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 -0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 -0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 -0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 -0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 -0.00000 0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 -0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 -0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 -0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 -0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 -0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 -0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 -0.00000 0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 -0.00000 0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 -0.00000 0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 -0.00000 0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 -0.00000 0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 -0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 -0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 -0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 -0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 -0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 -0.00000 0.00000 -3.11974 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0.00323 -0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 -0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 -0.00000 0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 -0.00000 -0.00000 -0.00000 -3.12450 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 -0.00003 0.00000 -0.00003 -2.95723 D90 0.18738 -0.00000 -0.00003 0.00000 -0.00003 0.18736 D91 0.20198 -0.00000 -0.00003 0.00000 -0.00003 0.20195 D92 -2.93662 -0.00000 -0.00003 0.00000 -0.00003 -2.93665 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 -0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 -0.00000 -0.00000 -0.00000 0.02673 D103 0.00918 0.00000 -0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 -0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 -0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.102354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621706 2 9 0 -3.554165 -0.958769 1.771968 3 9 0 -6.963783 -0.889617 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101969 1.983029 0.745702 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372878 8 7 0 -3.686371 3.488528 0.624283 9 7 0 8.584636 0.992324 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879068 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906787 15 6 0 0.480110 -1.430931 0.907698 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236793 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761709 -0.391407 -2.121648 21 6 0 -3.218926 2.462674 1.314813 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398379 26 6 0 5.127242 -0.656760 1.224535 27 6 0 3.959577 -0.086109 -0.813454 28 6 0 6.326039 -0.253763 0.657973 29 6 0 5.153745 0.318118 -1.390294 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545338 -2.022941 1.050769 33 1 0 -0.293427 1.048737 1.149659 34 1 0 -1.717346 0.385038 1.985322 35 1 0 -0.124129 -2.144601 -1.658516 36 1 0 -1.791735 -2.677201 -1.356492 37 1 0 -0.434534 -3.527913 -0.590883 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690566 0.027776 -2.526459 40 1 0 -5.988685 -1.203347 0.958385 41 1 0 -5.104449 -0.247462 -3.140511 42 1 0 -3.640792 2.041826 2.216526 43 1 0 3.077526 -1.238510 3.243619 44 1 0 -2.874535 4.321616 -1.181328 45 1 0 5.129663 -1.051955 2.235723 46 1 0 3.029798 -0.028369 -1.369655 47 1 0 7.251791 -0.321634 1.220387 48 1 0 5.173437 0.698107 -2.406819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781290 15.664391 9.398596 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021852 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703892 12.383745 6.452149 7.710983 27 C 4.964233 7.993889 10.970888 4.760770 6.592012 28 C 6.083332 9.967771 13.469717 7.361041 8.720220 29 C 6.283835 9.351900 12.177675 5.927714 7.744662 30 C 6.763165 10.262517 13.379633 7.139473 8.738384 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980758 5.472919 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034585 5.746298 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696703 12.641319 6.965186 7.982968 46 H 4.883531 7.354183 10.030883 3.813606 5.903853 47 H 6.790837 10.838768 14.473876 8.408006 9.645186 48 H 7.106842 9.817257 12.278598 6.077098 8.032493 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634645 12.740141 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119678 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123171 3.861225 20 C 6.778789 4.599148 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919996 7.772182 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754728 4.038001 26 C 3.732184 7.880317 9.758253 4.832391 6.767388 27 C 2.822391 6.432202 8.561870 4.835151 5.497381 28 C 4.866613 8.728551 10.688977 3.509380 7.856295 29 C 4.206437 7.441870 9.605086 3.512157 6.788264 30 C 5.059975 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330947 2.162198 34 H 3.973512 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045060 9.256719 2.813202 36 H 4.037640 5.454534 6.747543 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151660 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490195 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886828 3.901785 43 H 3.356844 7.249096 8.657720 7.743190 5.761916 44 H 7.130103 2.102444 2.147869 11.945231 4.873143 45 H 4.091336 8.317801 10.046650 5.636958 7.075449 46 H 2.442583 5.653290 7.839086 5.658782 4.695872 47 H 5.834820 9.696379 11.598106 3.486759 8.845927 48 H 4.840884 7.556588 9.770886 3.491782 7.107905 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151216 6.637899 8.276403 6.579988 4.721818 27 C 5.188902 5.691308 6.947881 5.362861 4.108236 28 C 7.339020 7.754983 9.366535 7.651550 5.968498 29 C 6.549917 6.958968 8.211049 6.628847 5.493888 30 C 7.514188 7.898430 9.341687 7.676712 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342573 7.142231 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339369 6.839645 8.562707 6.878857 4.850322 46 H 4.528525 5.065624 6.081789 4.610928 3.695190 47 H 8.283086 8.673902 10.361682 8.623992 6.869060 48 H 7.013776 7.379120 8.447625 6.965342 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446675 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777795 11.631089 11.431684 29 C 9.340705 8.603734 3.756219 10.622169 9.967675 30 C 10.389084 9.843686 4.267621 11.710037 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242450 6.469278 2.659850 8.498598 7.836126 47 H 11.216986 11.087233 4.657331 12.584797 12.469895 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807848 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910530 3.036308 11.050023 1.402751 9.138048 27 C 7.909280 3.766185 9.655549 1.402996 7.705298 28 C 9.945694 4.417375 12.136948 2.424393 9.959420 29 C 9.056398 4.950159 10.877013 2.424381 8.658289 30 C 10.014960 5.216378 12.062681 2.800118 9.744618 31 C 11.244028 6.622181 13.321774 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296462 4.862257 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677341 5.577221 5.089499 5.509244 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883920 4.799564 8.189709 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104924 2.747011 11.315088 2.163252 9.557793 46 H 7.242804 4.021112 8.730736 2.146168 6.928753 47 H 10.834999 5.085873 13.139142 3.409993 10.907941 48 H 9.348583 5.891263 11.011170 3.410030 8.717546 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504470 8.383432 33 H 5.683131 4.819722 6.764287 6.054490 6.927087 34 H 6.965093 6.346855 8.177160 7.655792 8.485121 35 H 6.172726 4.650610 7.109575 5.830342 6.966609 36 H 7.656117 6.331369 8.708006 7.563912 8.671662 37 H 6.517102 5.586033 7.614792 6.830804 7.755655 38 H 6.852664 5.113917 7.689458 6.183317 7.402094 39 H 8.698085 6.868170 9.566558 7.931481 9.229651 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227396 8.454258 10.345846 9.660445 10.545995 43 H 2.935382 4.308814 4.267098 5.311019 5.297214 44 H 9.726297 8.140543 10.438758 8.973569 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823680 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848546 5.916278 7.000656 6.630332 46 H 4.602419 5.546949 4.307078 5.827705 3.809086 47 H 2.670549 8.961736 7.668979 9.029393 8.124992 48 H 2.672845 8.031249 6.531315 8.177518 6.058478 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198412 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965625 6.714191 7.399044 9.219555 11.192506 46 H 5.501242 4.985468 4.180625 5.836430 9.387938 47 H 9.694038 8.522941 8.729791 10.630683 13.272388 48 H 7.810859 7.253014 6.257821 7.893428 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300147 2.293888 10.228328 0.000000 46 H 8.327658 7.851316 4.769593 7.336142 4.296035 47 H 13.103419 11.190469 4.728490 11.396074 2.463271 48 H 10.347335 10.043482 6.330148 8.910752 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837653930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294044936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000569 -0.000000394 2 9 0.000000095 -0.000000038 0.000000160 3 9 -0.000000197 0.000000872 0.000000504 4 8 -0.000000084 0.000000292 0.000000124 5 7 0.000000316 0.000000009 0.000000543 6 7 0.000000003 -0.000000182 -0.000000330 7 7 0.000000176 0.000000221 0.000000722 8 7 0.000000367 0.000000232 0.000000972 9 7 -0.000000025 -0.000000420 -0.000000633 10 6 -0.000000007 0.000000146 0.000000121 11 6 -0.000000090 0.000000016 -0.000000203 12 6 0.000000180 -0.000000080 0.000000296 13 6 -0.000000062 0.000000335 0.000000220 14 6 -0.000000299 0.000000224 -0.000000394 15 6 -0.000000095 -0.000000255 -0.000000268 16 6 -0.000000027 0.000000235 0.000000258 17 6 -0.000000188 0.000000626 0.000000272 18 6 0.000000087 -0.000000441 -0.000000395 19 6 -0.000000049 0.000000416 0.000000329 20 6 -0.000000232 0.000000805 0.000000391 21 6 0.000000352 0.000000015 0.000000794 22 6 0.000000136 -0.000000668 -0.000000524 23 6 -0.000000159 0.000000698 0.000000409 24 6 -0.000000052 -0.000000449 -0.000000506 25 6 0.000000289 0.000000300 0.000000978 26 6 0.000000022 -0.000000703 -0.000000609 27 6 -0.000000049 -0.000000209 -0.000000339 28 6 0.000000075 -0.000000706 -0.000000601 29 6 -0.000000166 -0.000000202 -0.000000420 30 6 -0.000000052 -0.000000441 -0.000000556 31 6 -0.000000041 -0.000000438 -0.000000582 32 1 -0.000000065 -0.000000074 -0.000000230 33 1 0.000000204 -0.000000210 0.000000238 34 1 0.000000232 -0.000000242 0.000000248 35 1 -0.000000329 0.000000317 -0.000000390 36 1 -0.000000355 0.000000402 -0.000000330 37 1 -0.000000352 0.000000137 -0.000000617 38 1 -0.000000009 0.000000319 0.000000333 39 1 -0.000000221 0.000000704 0.000000270 40 1 -0.000000001 0.000000330 0.000000349 41 1 -0.000000306 0.000001030 0.000000450 42 1 0.000000388 -0.000000126 0.000000768 43 1 0.000000207 -0.000000899 -0.000000517 44 1 0.000000276 0.000000457 0.000001113 45 1 0.000000140 -0.000000894 -0.000000669 46 1 -0.000000104 -0.000000009 -0.000000276 47 1 0.000000113 -0.000000884 -0.000000737 48 1 -0.000000147 0.000000001 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000414 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 0.000000015 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 80 DE= 6.09D-11 DEPred=-1.10D-11 R=-5.53D+00 Trust test=-5.53D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00321 0.00364 0.00543 0.00567 Eigenvalues --- 0.00853 0.01000 0.01300 0.01434 0.01514 Eigenvalues --- 0.01815 0.01874 0.01901 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02424 Eigenvalues --- 0.02488 0.02508 0.02623 0.02799 0.03973 Eigenvalues --- 0.04238 0.04876 0.05091 0.05429 0.05622 Eigenvalues --- 0.05675 0.05708 0.05974 0.06438 0.06636 Eigenvalues --- 0.07349 0.07974 0.08297 0.09239 0.12516 Eigenvalues --- 0.14649 0.15342 0.15780 0.15933 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16083 0.16168 0.16780 0.17123 Eigenvalues --- 0.17422 0.19495 0.20469 0.22005 0.22240 Eigenvalues --- 0.22652 0.22766 0.23369 0.23874 0.24080 Eigenvalues --- 0.24556 0.24612 0.24809 0.24995 0.25101 Eigenvalues --- 0.25132 0.25334 0.25863 0.26309 0.27641 Eigenvalues --- 0.27699 0.28904 0.29675 0.30772 0.31726 Eigenvalues --- 0.32928 0.33130 0.34226 0.34448 0.34456 Eigenvalues --- 0.34552 0.34662 0.34756 0.34828 0.35341 Eigenvalues --- 0.35348 0.35354 0.35460 0.35472 0.35535 Eigenvalues --- 0.35704 0.35900 0.35954 0.36068 0.36215 Eigenvalues --- 0.37001 0.41226 0.41718 0.42470 0.42816 Eigenvalues --- 0.43376 0.44707 0.44826 0.45365 0.46089 Eigenvalues --- 0.46466 0.47007 0.47165 0.47458 0.47667 Eigenvalues --- 0.48167 0.49106 0.49651 0.51352 0.52340 Eigenvalues --- 0.53213 0.53717 0.54887 0.56272 0.60621 Eigenvalues --- 0.64836 0.67310 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.18617077D-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= 1.70716687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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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 0.000012 0.000004 NO Predicted change in Energy=-1.781113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671833 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889620 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101967 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372885 8 7 0 -3.686371 3.488528 0.624272 9 7 0 8.584634 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391412 -2.121647 21 6 0 -3.218926 2.462676 1.314806 22 6 0 2.395879 -1.261428 2.404873 23 6 0 -5.668769 -0.737683 -1.129734 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398389 26 6 0 5.127245 -0.656782 1.224527 27 6 0 3.959573 -0.086086 -0.813445 28 6 0 6.326042 -0.253783 0.657966 29 6 0 5.153741 0.318142 -1.390284 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243925 32 1 0 -1.545339 -2.022940 1.050773 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717344 0.385042 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104449 -0.247470 -3.140510 42 1 0 -3.640792 2.041829 2.216518 43 1 0 3.077528 -1.238507 3.243619 44 1 0 -2.874533 4.321612 -1.181340 45 1 0 5.129669 -1.051996 2.235708 46 1 0 3.029791 -0.028331 -1.369640 47 1 0 7.251797 -0.321672 1.220374 48 1 0 5.173430 0.698150 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710992 27 C 4.964232 7.993884 10.970887 4.760765 6.591997 28 C 6.083331 9.967772 13.469717 7.361044 8.720227 29 C 6.283833 9.351896 12.177674 5.927710 7.744648 30 C 6.763164 10.262515 13.379632 7.139472 8.738380 31 C 8.188649 11.647217 14.626434 8.360955 9.972909 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034582 5.746294 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982987 46 H 4.883530 7.354176 10.030881 3.813596 5.903827 47 H 6.790837 10.838771 14.473878 8.408010 9.645200 48 H 7.106841 9.817251 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880326 9.758265 4.832391 6.767391 27 C 2.822393 6.432185 8.561854 4.835151 5.497377 28 C 4.866611 8.728558 10.688986 3.509380 7.856297 29 C 4.206439 7.441854 9.605069 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663372 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162198 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045058 9.256722 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929021 39 H 5.191933 3.529782 4.784933 11.344979 2.702396 40 H 7.569075 5.850882 5.236978 14.979461 4.725561 41 H 7.516983 5.197804 5.490192 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091332 8.317820 10.046673 5.636958 7.075454 46 H 2.442587 5.653260 7.839057 5.658782 4.695863 47 H 5.834819 9.696393 11.598124 3.486759 8.845931 48 H 4.840887 7.556561 9.770859 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151215 6.637906 8.276405 6.579982 4.721817 27 C 5.188904 5.691297 6.947877 5.362870 4.108237 28 C 7.339019 7.754988 9.366536 7.651545 5.968497 29 C 6.549919 6.958957 8.211046 6.628855 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839658 8.562710 6.878845 4.850319 46 H 4.528529 5.065604 6.081783 4.610944 3.695192 47 H 8.283084 8.673912 10.361685 8.623984 6.869059 48 H 7.013779 7.379103 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163159 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910541 3.036309 11.050023 1.402751 9.138059 27 C 7.909265 3.766183 9.655547 1.402996 7.705281 28 C 9.945702 4.417375 12.136948 2.424393 9.959429 29 C 9.056383 4.950157 10.877011 2.424381 8.658272 30 C 10.014956 5.216377 12.062681 2.800118 9.744614 31 C 11.244024 6.622180 13.321774 4.229539 10.822219 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703480 5.955919 5.380500 7.494786 38 H 3.677339 5.577222 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799561 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548409 1.081036 45 H 9.104944 2.747013 11.315090 2.163252 9.557814 46 H 7.242778 4.021110 8.730733 2.146168 6.928722 47 H 10.835015 5.085874 13.139144 3.409993 10.907958 48 H 9.348559 5.891261 11.011167 3.410030 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683140 4.819708 6.764294 6.054477 6.927084 34 H 6.965100 6.346845 8.177165 7.655782 8.485118 35 H 6.172720 4.650620 7.109571 5.830351 6.966612 36 H 7.656111 6.331377 8.708002 7.563920 8.671664 37 H 6.517093 5.586046 7.614785 6.830815 7.755658 38 H 6.852670 5.113907 7.689463 6.183308 7.402092 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227406 8.454244 10.345854 9.660431 10.545992 43 H 2.935384 4.308810 4.267098 5.311015 5.297211 44 H 9.726308 8.140525 10.438768 8.973551 10.097063 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823677 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580339 5.216323 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916295 7.000669 6.630320 46 H 4.602419 5.546952 4.307052 5.827687 3.809106 47 H 2.670549 8.961734 7.668990 9.029401 8.124984 48 H 2.672844 8.031252 6.531295 8.177503 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503363 6.693394 45 H 7.965614 6.714173 7.399054 9.219556 11.192508 46 H 5.501257 4.985491 4.180605 5.836426 9.387933 47 H 9.694031 8.522929 8.729799 10.630685 13.272390 48 H 7.810872 7.253033 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448613 4.162932 9.269423 0.000000 45 H 11.588277 9.300167 2.293895 10.228349 0.000000 46 H 8.327657 7.851292 4.769588 7.336110 4.296034 47 H 13.103421 11.190484 4.728492 11.396090 2.463271 48 H 10.347334 10.043460 6.330143 8.910721 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839017087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295407924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3367 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000000607 -0.000000352 2 9 0.000000088 -0.000000039 0.000000158 3 9 -0.000000199 0.000000873 0.000000506 4 8 -0.000000076 0.000000270 0.000000141 5 7 0.000000199 0.000000011 0.000000632 6 7 -0.000000093 -0.000000184 -0.000000333 7 7 0.000000243 0.000000212 0.000000651 8 7 0.000000433 0.000000137 0.000001035 9 7 -0.000000113 -0.000000450 -0.000000589 10 6 0.000000000 0.000000120 0.000000082 11 6 -0.000000137 0.000000045 -0.000000201 12 6 0.000000201 -0.000000095 0.000000298 13 6 -0.000000087 0.000000338 0.000000202 14 6 -0.000000284 0.000000214 -0.000000406 15 6 0.000000051 -0.000000210 -0.000000351 16 6 -0.000000013 0.000000238 0.000000237 17 6 -0.000000178 0.000000624 0.000000305 18 6 -0.000000041 -0.000000466 -0.000000481 19 6 -0.000000029 0.000000413 0.000000355 20 6 -0.000000213 0.000000811 0.000000395 21 6 0.000000335 0.000000051 0.000000795 22 6 0.000000134 -0.000000674 -0.000000414 23 6 -0.000000181 0.000000696 0.000000387 24 6 0.000000026 -0.000000456 -0.000000432 25 6 0.000000219 0.000000372 0.000000975 26 6 0.000000087 -0.000000684 -0.000000593 27 6 -0.000000117 -0.000000218 -0.000000401 28 6 0.000000033 -0.000000711 -0.000000555 29 6 -0.000000124 -0.000000198 -0.000000458 30 6 -0.000000060 -0.000000461 -0.000000509 31 6 0.000000112 -0.000000388 -0.000000663 32 1 -0.000000063 -0.000000068 -0.000000229 33 1 0.000000221 -0.000000206 0.000000245 34 1 0.000000228 -0.000000245 0.000000244 35 1 -0.000000336 0.000000314 -0.000000379 36 1 -0.000000350 0.000000406 -0.000000324 37 1 -0.000000356 0.000000140 -0.000000612 38 1 -0.000000014 0.000000329 0.000000331 39 1 -0.000000222 0.000000704 0.000000275 40 1 -0.000000010 0.000000327 0.000000348 41 1 -0.000000312 0.000001032 0.000000446 42 1 0.000000413 -0.000000110 0.000000720 43 1 0.000000211 -0.000000901 -0.000000499 44 1 0.000000291 0.000000460 0.000001099 45 1 0.000000129 -0.000000859 -0.000000678 46 1 -0.000000125 -0.000000035 -0.000000285 47 1 0.000000108 -0.000000858 -0.000000740 48 1 -0.000000145 -0.000000014 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 81 DE= -3.05D-11 DEPred=-1.78D-12 R= 1.71D+01 Trust test= 1.71D+01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00137 0.00339 0.00370 0.00544 0.00580 Eigenvalues --- 0.00860 0.01001 0.01320 0.01434 0.01514 Eigenvalues --- 0.01816 0.01876 0.01899 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02424 Eigenvalues --- 0.02490 0.02508 0.02624 0.02799 0.03973 Eigenvalues --- 0.04238 0.04877 0.05093 0.05428 0.05623 Eigenvalues --- 0.05675 0.05708 0.05979 0.06447 0.06651 Eigenvalues --- 0.07349 0.07981 0.08303 0.09241 0.12534 Eigenvalues --- 0.14658 0.15359 0.15795 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16026 0.16084 0.16168 0.16791 0.17123 Eigenvalues --- 0.17417 0.19482 0.20490 0.22016 0.22260 Eigenvalues --- 0.22674 0.22799 0.23379 0.23875 0.24095 Eigenvalues --- 0.24556 0.24596 0.24808 0.24997 0.25112 Eigenvalues --- 0.25130 0.25340 0.25865 0.26307 0.27644 Eigenvalues --- 0.27711 0.28912 0.29677 0.30776 0.31740 Eigenvalues --- 0.32919 0.33135 0.34229 0.34449 0.34457 Eigenvalues --- 0.34550 0.34666 0.34758 0.34828 0.35341 Eigenvalues --- 0.35347 0.35353 0.35460 0.35472 0.35535 Eigenvalues --- 0.35701 0.35901 0.35953 0.36078 0.36218 Eigenvalues --- 0.37006 0.41213 0.41718 0.42468 0.42821 Eigenvalues --- 0.43405 0.44731 0.44831 0.45366 0.46080 Eigenvalues --- 0.46469 0.47015 0.47152 0.47450 0.47671 Eigenvalues --- 0.48163 0.49121 0.49652 0.51388 0.52353 Eigenvalues --- 0.53229 0.53718 0.54891 0.56279 0.60631 Eigenvalues --- 0.64839 0.67306 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.49121276D-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= 1.36824794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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-0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 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 0.000038 0.000004 NO Predicted change in Energy=-1.360291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671848 2.621700 2 9 0 -3.554166 -0.958779 1.771963 3 9 0 -6.963783 -0.889607 -1.441935 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101967 1.983025 0.745712 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827007 2.687797 -0.372866 8 7 0 -3.686367 3.488528 0.624301 9 7 0 8.584635 0.992320 -1.721476 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600218 0.290941 12 6 0 -1.349060 0.787606 1.042884 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548621 -0.906797 15 6 0 0.480110 -1.430936 0.907693 16 6 0 -3.931950 -0.771252 0.483794 17 6 0 -3.423573 -0.236783 -1.772293 18 6 0 2.643291 -0.980273 1.083769 19 6 0 -5.275577 -0.934682 0.187749 20 6 0 -4.761710 -0.391395 -2.121649 21 6 0 -3.218923 2.462670 1.314827 22 6 0 2.395877 -1.261437 2.404869 23 6 0 -5.668770 -0.737673 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805265 3.579438 -0.398361 26 6 0 5.127234 -0.656712 1.224551 27 6 0 3.959583 -0.086156 -0.813472 28 6 0 6.326031 -0.253715 0.657989 29 6 0 5.153751 0.318069 -1.390313 30 6 0 6.345015 0.238212 -0.655522 31 6 0 7.579641 0.653812 -1.243931 32 1 0 -1.545339 -2.022946 1.050761 33 1 0 -0.293426 1.048730 1.149665 34 1 0 -1.717346 0.385027 1.985323 35 1 0 -0.124128 -2.144596 -1.658523 36 1 0 -1.791734 -2.677196 -1.356503 37 1 0 -0.434536 -3.527912 -0.590896 38 1 0 -0.965735 1.199990 -1.302735 39 1 0 -2.690567 0.027789 -2.526458 40 1 0 -5.988686 -1.203351 0.958380 41 1 0 -5.104449 -0.247444 -3.140511 42 1 0 -3.640788 2.041818 2.216538 43 1 0 3.077523 -1.238525 3.243617 44 1 0 -2.874532 4.321623 -1.181306 45 1 0 5.129651 -1.051864 2.235756 46 1 0 3.029810 -0.028452 -1.369686 47 1 0 7.251778 -0.321548 1.220417 48 1 0 5.173449 0.698021 -2.406853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437482 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790866 7 N 5.881577 4.569561 6.350370 2.794802 1.350379 8 N 7.089614 4.594904 5.846268 4.737958 2.188973 9 N 9.349293 12.781291 15.664390 9.398595 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394038 3.813388 12 C 3.595796 2.905841 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402102 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235587 9.933946 4.302823 5.604721 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875431 3.468094 5.732493 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599002 11.068319 5.074720 6.554345 25 C 7.021851 5.085920 6.193116 3.992478 2.086161 26 C 4.709569 8.703885 12.383743 6.452141 7.710957 27 C 4.964235 7.993895 10.970890 4.760778 6.592037 28 C 6.083332 9.967765 13.469714 7.361034 8.720198 29 C 6.283837 9.351906 12.177676 5.927720 7.744684 30 C 6.763167 10.262517 13.379632 7.139472 8.738384 31 C 8.188653 11.647219 14.626433 8.360955 9.972914 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993952 6.957212 2.513476 5.170053 36 H 4.824478 3.980757 5.472921 3.098700 5.121837 37 H 3.893429 4.681414 7.093377 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857005 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393757 42 H 5.761691 3.034590 5.746301 4.830505 2.129497 43 H 2.451892 6.798773 11.086207 6.084874 6.591285 44 H 7.968118 6.088214 6.629240 4.586618 3.127186 45 H 4.444326 8.696691 12.641317 6.965175 7.982925 46 H 4.883533 7.354196 10.030888 3.813625 5.903904 47 H 6.790837 10.838758 14.473872 8.407995 9.645152 48 H 7.106845 9.817267 12.278600 6.077110 8.032532 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119681 11.709761 1.531703 14 C 3.005869 5.362143 6.863085 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269166 12.831146 2.571201 17 C 5.436373 3.613943 4.437416 12.071054 2.543256 18 C 1.375043 5.963229 7.761821 6.860036 4.371307 19 C 6.824709 5.032819 4.720270 14.123171 3.861225 20 C 6.778790 4.599146 4.873439 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414437 7.919992 7.772186 4.748263 23 C 7.356621 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672719 8.631295 5.392573 5.466034 25 C 6.412106 1.323882 1.352939 11.754729 4.038002 26 C 3.732187 7.880289 9.758221 4.832391 6.767381 27 C 2.822386 6.432230 8.561898 4.835151 5.497389 28 C 4.866615 8.728527 10.688949 3.509381 7.856289 29 C 4.206434 7.441895 9.605112 3.512157 6.788270 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663378 11.766428 1.163035 9.183521 32 H 3.327501 4.929214 5.928087 10.926733 2.142093 33 H 2.953554 2.712289 4.211967 9.330949 2.162198 34 H 3.973510 3.297852 3.919329 10.965400 2.202718 35 H 2.756946 5.282494 7.045063 9.256715 2.813203 36 H 4.037640 5.454534 6.747545 11.012157 2.760224 37 H 3.260157 6.373504 7.828253 10.151658 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191934 3.529779 4.784936 11.344977 2.702396 40 H 7.569075 5.850881 5.236985 14.979462 4.725561 41 H 7.516984 5.197800 5.490196 13.818166 4.710258 42 H 6.364526 3.226779 2.151805 12.886830 3.901787 43 H 3.356844 7.249094 8.657716 7.743197 5.761916 44 H 7.130102 2.102444 2.147869 11.945231 4.873144 45 H 4.091343 8.317756 10.046597 5.636957 7.075438 46 H 2.442573 5.653347 7.839143 5.658782 4.695888 47 H 5.834824 9.696342 11.598062 3.486759 8.845917 48 H 4.840878 7.556633 9.770934 3.491783 7.107915 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801093 2.439602 4.668656 6.142820 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151220 6.637879 8.276398 6.580003 4.721821 27 C 5.188898 5.691327 6.947886 5.362844 4.108233 28 C 7.339023 7.754967 9.366530 7.651561 5.968500 29 C 6.549913 6.958985 8.211053 6.628831 5.493886 30 C 7.514187 7.898431 9.341686 7.676710 6.294983 31 C 8.887421 9.217869 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608806 5.716212 3.426368 5.364927 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180841 6.979217 45 H 6.339378 6.839612 8.562700 6.878885 4.850328 46 H 4.528516 5.065663 6.081799 4.610893 3.695184 47 H 8.283090 8.673877 10.361674 8.624010 6.869063 48 H 7.013769 7.379148 8.447632 6.965316 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106000 6.802412 4.128211 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579970 4.102869 7.257717 5.179116 4.750254 26 C 9.090140 9.070487 2.508881 10.458045 10.443116 27 C 8.026739 7.446679 2.476205 9.327948 8.824140 28 C 10.272504 10.047952 3.777796 11.631085 11.431681 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220752 31 C 11.727427 11.051834 5.697014 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173432 4.657468 4.199275 5.170900 35 H 4.579858 3.813009 4.066254 5.604466 4.979495 36 H 3.405854 2.965029 5.338907 4.190254 3.825061 37 H 4.581052 4.600171 4.332203 5.546784 5.559261 38 H 3.984458 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316706 4.598910 7.064408 3.955764 5.098711 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461508 4.629231 7.980416 5.938693 5.163160 45 H 9.233673 9.480847 2.741201 10.605509 10.828768 46 H 7.242460 6.469285 2.659850 8.498606 7.836131 47 H 11.216978 11.087228 4.657332 12.584790 12.469891 48 H 9.665551 8.670947 4.626316 10.889436 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231828 7.962362 0.000000 26 C 8.910501 3.036306 11.050020 1.402751 9.138017 27 C 7.909306 3.766189 9.655551 1.402996 7.705327 28 C 9.945669 4.417375 12.136945 2.424393 9.959393 29 C 9.056422 4.950163 10.877015 2.424381 8.658317 30 C 10.014959 5.216381 12.062681 2.800119 9.744617 31 C 11.244029 6.622184 13.321773 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760952 6.105836 4.568847 3.887185 34 H 2.649698 4.450333 5.155368 5.915378 4.131559 35 H 6.296465 4.862257 5.744745 4.853031 6.445237 36 H 5.965827 5.804169 4.341034 6.371067 6.410207 37 H 6.875439 4.703483 5.955920 5.380503 7.494789 38 H 3.677342 5.577219 5.089499 5.509241 3.140627 39 H 4.578567 7.200832 3.377344 7.303192 4.142000 40 H 4.608508 8.508618 2.163202 9.947129 5.903388 41 H 5.545265 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883915 4.799568 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946812 8.431131 44 H 3.131292 8.473984 5.779871 8.548406 1.081036 45 H 9.104875 2.747006 11.315085 2.163252 9.557742 46 H 7.242855 4.021117 8.730742 2.146167 6.928812 47 H 10.834960 5.085872 13.139138 3.409993 10.907899 48 H 9.348625 5.891268 11.011173 3.410030 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813225 6.126229 8.077308 7.504465 8.383432 33 H 5.683107 4.819747 6.764268 6.054511 6.927088 34 H 6.965076 6.346873 8.177146 7.655807 8.485122 35 H 6.172741 4.650590 7.109586 5.830323 6.966606 36 H 7.656130 6.331352 8.708016 7.563896 8.671659 37 H 6.517126 5.586010 7.614810 6.830783 7.755655 38 H 6.852649 5.113933 7.689444 6.183330 7.402093 39 H 8.698082 6.868172 9.566555 7.931482 9.229649 40 H 11.132535 10.166397 12.354929 11.488472 12.522099 41 H 11.131425 9.359370 12.045103 10.421789 11.726094 42 H 9.227368 8.454281 10.345822 9.660467 10.545994 43 H 2.935378 4.308822 4.267097 5.311027 5.297219 44 H 9.726265 8.140574 10.438730 8.973598 10.097066 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318472 0.000000 34 H 9.845522 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255809 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488743 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279434 4.505827 4.629357 3.472632 40 H 13.870786 4.519248 6.127351 4.671391 6.490544 41 H 12.856727 5.778100 6.575075 6.176299 5.531643 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632351 5.176368 4.580335 5.216320 5.924737 44 H 11.079101 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848555 5.916237 7.000625 6.630360 46 H 4.602419 5.546941 4.307127 5.827739 3.809044 47 H 2.670549 8.961741 7.668949 9.029370 8.125010 48 H 2.672845 8.031243 6.531350 8.177544 6.058448 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634553 2.417974 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478891 6.250608 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239775 4.198417 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084251 8.241199 3.660989 4.503364 6.693396 45 H 7.965652 6.714235 7.399020 9.219552 11.192500 46 H 5.501210 4.985422 4.180661 5.836436 9.387946 47 H 9.694055 8.522971 8.729770 10.630678 13.272381 48 H 7.810832 7.252979 6.257846 7.893431 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300099 2.293873 10.228275 0.000000 46 H 8.327662 7.851362 4.769603 7.336204 4.296035 47 H 13.103417 11.190431 4.728486 11.396028 2.463269 48 H 10.347335 10.043521 6.330159 8.910805 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836393766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292785080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3327 2931. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3185 615. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000132 -0.000000487 -0.000000363 2 9 0.000000114 -0.000000040 0.000000199 3 9 -0.000000202 0.000000866 0.000000493 4 8 -0.000000118 0.000000319 0.000000135 5 7 0.000000300 0.000000075 0.000000483 6 7 -0.000000037 -0.000000256 -0.000000365 7 7 0.000000172 0.000000205 0.000000792 8 7 0.000000264 0.000000265 0.000001054 9 7 -0.000000049 -0.000000435 -0.000000624 10 6 -0.000000054 0.000000219 0.000000112 11 6 -0.000000030 -0.000000144 -0.000000207 12 6 0.000000145 -0.000000083 0.000000278 13 6 -0.000000039 0.000000319 0.000000283 14 6 -0.000000341 0.000000297 -0.000000367 15 6 -0.000000130 -0.000000215 -0.000000297 16 6 0.000000029 0.000000260 0.000000182 17 6 -0.000000170 0.000000616 0.000000272 18 6 0.000000117 -0.000000388 -0.000000324 19 6 -0.000000102 0.000000410 0.000000292 20 6 -0.000000207 0.000000810 0.000000360 21 6 0.000000382 -0.000000000 0.000000776 22 6 0.000000113 -0.000000715 -0.000000517 23 6 -0.000000161 0.000000697 0.000000478 24 6 0.000000022 -0.000000447 -0.000000501 25 6 0.000000429 0.000000188 0.000000910 26 6 0.000000007 -0.000000707 -0.000000628 27 6 -0.000000011 -0.000000191 -0.000000304 28 6 0.000000076 -0.000000688 -0.000000708 29 6 -0.000000115 -0.000000180 -0.000000422 30 6 -0.000000078 -0.000000459 -0.000000524 31 6 -0.000000094 -0.000000442 -0.000000555 32 1 -0.000000078 -0.000000098 -0.000000224 33 1 0.000000193 -0.000000197 0.000000235 34 1 0.000000245 -0.000000219 0.000000255 35 1 -0.000000329 0.000000312 -0.000000398 36 1 -0.000000351 0.000000392 -0.000000339 37 1 -0.000000342 0.000000132 -0.000000631 38 1 0.000000006 0.000000300 0.000000326 39 1 -0.000000242 0.000000705 0.000000261 40 1 0.000000007 0.000000333 0.000000356 41 1 -0.000000301 0.000001030 0.000000449 42 1 0.000000391 -0.000000131 0.000000766 43 1 0.000000211 -0.000000899 -0.000000545 44 1 0.000000250 0.000000477 0.000001110 45 1 0.000000140 -0.000000927 -0.000000671 46 1 -0.000000117 0.000000014 -0.000000290 47 1 0.000000104 -0.000000899 -0.000000734 48 1 -0.000000150 0.000000009 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 82 DE= -7.73D-12 DEPred=-1.36D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00179 0.00316 0.00364 0.00542 0.00566 Eigenvalues --- 0.00853 0.01000 0.01295 0.01437 0.01514 Eigenvalues --- 0.01815 0.01875 0.01901 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02257 0.02265 0.02425 Eigenvalues --- 0.02487 0.02508 0.02631 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05089 0.05430 0.05622 Eigenvalues --- 0.05675 0.05708 0.05976 0.06437 0.06631 Eigenvalues --- 0.07349 0.07974 0.08295 0.09239 0.12517 Eigenvalues --- 0.14651 0.15328 0.15778 0.15935 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16083 0.16169 0.16775 0.17122 Eigenvalues --- 0.17419 0.19498 0.20475 0.21999 0.22234 Eigenvalues --- 0.22646 0.22758 0.23369 0.23872 0.24084 Eigenvalues --- 0.24556 0.24606 0.24809 0.24996 0.25105 Eigenvalues --- 0.25130 0.25336 0.25863 0.26306 0.27640 Eigenvalues --- 0.27698 0.28898 0.29676 0.30766 0.31733 Eigenvalues --- 0.32918 0.33129 0.34226 0.34449 0.34457 Eigenvalues --- 0.34550 0.34661 0.34755 0.34826 0.35341 Eigenvalues --- 0.35346 0.35353 0.35460 0.35471 0.35535 Eigenvalues --- 0.35700 0.35901 0.35954 0.36071 0.36211 Eigenvalues --- 0.37001 0.41235 0.41730 0.42461 0.42816 Eigenvalues --- 0.43389 0.44693 0.44821 0.45362 0.46080 Eigenvalues --- 0.46466 0.47006 0.47140 0.47450 0.47672 Eigenvalues --- 0.48164 0.49110 0.49653 0.51341 0.52344 Eigenvalues --- 0.53211 0.53715 0.54885 0.56267 0.60602 Eigenvalues --- 0.64815 0.67304 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.53807026D-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= 1.79005987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27256 D15 -0.20215 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83596 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97745 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 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3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95727 0.00000 0.00000 0.00008 0.00008 -2.95719 D90 0.18731 0.00000 0.00000 0.00008 0.00008 0.18739 D91 0.20191 0.00000 0.00000 0.00008 0.00008 0.20199 D92 -2.93670 0.00000 0.00000 0.00008 0.00008 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.499120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671828 2.621711 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963782 -0.889622 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372886 8 7 0 -3.686374 3.488526 0.624267 9 7 0 8.584636 0.992329 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548626 -0.906780 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236799 -1.772291 18 6 0 2.643293 -0.980270 1.083772 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761709 -0.391415 -2.121647 21 6 0 -3.218928 2.462676 1.314803 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579432 -0.398393 26 6 0 5.127248 -0.656794 1.224523 27 6 0 3.959572 -0.086075 -0.813441 28 6 0 6.326044 -0.253796 0.657962 29 6 0 5.153740 0.318152 -1.390280 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022938 1.050775 33 1 0 -0.293426 1.048741 1.149655 34 1 0 -1.717345 0.385045 1.985321 35 1 0 -0.124130 -2.144605 -1.658510 36 1 0 -1.791735 -2.677205 -1.356484 37 1 0 -0.434534 -3.527915 -0.590873 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690566 0.027767 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104448 -0.247474 -3.140511 42 1 0 -3.640795 2.041829 2.216516 43 1 0 3.077529 -1.238501 3.243620 44 1 0 -2.874536 4.321610 -1.181344 45 1 0 5.129672 -1.052018 2.235700 46 1 0 3.029789 -0.028311 -1.369634 47 1 0 7.251801 -0.321693 1.220366 48 1 0 5.173428 0.698169 -2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569558 6.350372 2.794802 1.350379 8 N 7.089617 4.594896 5.846259 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468086 5.732486 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599003 11.068319 5.074721 6.554350 25 C 7.021853 5.085914 6.193113 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.711000 27 C 4.964231 7.993884 10.970886 4.760763 6.591993 28 C 6.083331 9.967774 13.469718 7.361046 8.720234 29 C 6.283833 9.351896 12.177673 5.927709 7.744644 30 C 6.763163 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647218 14.626434 8.360956 9.972911 32 H 2.800028 2.384949 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893430 4.681418 7.093374 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034579 5.746292 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084874 6.591288 44 H 7.968119 6.088209 6.629237 4.586615 3.127186 45 H 4.444326 8.696710 12.641320 6.965193 7.982998 46 H 4.883529 7.354173 10.030880 3.813592 5.903817 47 H 6.790837 10.838774 14.473879 8.408013 9.645210 48 H 7.106841 9.817250 12.278596 6.077090 8.032463 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740140 0.000000 10 C 3.179292 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535545 2.417334 3.596274 10.313186 1.549554 13 C 4.624162 3.312941 4.119674 11.709762 1.531702 14 C 3.005867 5.362142 6.863079 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269157 12.831146 2.571201 17 C 5.436371 3.613946 4.437409 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720260 14.123171 3.861224 20 C 6.778789 4.599149 4.873431 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276196 3.504229 22 C 2.313608 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202486 4.986709 14.370199 4.327774 24 C 2.446590 6.672723 8.631302 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732181 7.880334 9.758274 4.832391 6.767393 27 C 2.822394 6.432181 8.561850 4.835151 5.497376 28 C 4.866611 8.728566 10.688996 3.509380 7.856299 29 C 4.206440 7.441850 9.605066 3.512157 6.788259 30 C 5.059976 8.535941 10.622201 2.592457 7.869072 31 C 6.455178 9.663375 11.766427 1.163035 9.183522 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330944 2.162197 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756945 5.282491 7.045057 9.256723 2.813202 36 H 4.037639 5.454534 6.747538 11.012164 2.760225 37 H 3.260154 6.373504 7.828248 10.151664 3.496611 38 H 3.737461 1.954486 4.043845 9.561802 1.929021 39 H 5.191932 3.529782 4.784931 11.344980 2.702396 40 H 7.569075 5.850881 5.236975 14.979462 4.725561 41 H 7.516982 5.197804 5.490189 13.818170 4.710258 42 H 6.364528 3.226779 2.151805 12.886827 3.901782 43 H 3.356844 7.249096 8.657723 7.743186 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873142 45 H 4.091330 8.317832 10.046688 5.636958 7.075457 46 H 2.442589 5.653248 7.839046 5.658782 4.695860 47 H 5.834818 9.696404 11.598137 3.486759 8.845934 48 H 4.840888 7.556554 9.770851 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525109 3.396476 5.990202 5.385979 22 C 3.912638 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569038 3.462953 4.003256 6.466710 6.132154 26 C 6.151214 6.637912 8.276406 6.579978 4.721816 27 C 5.188905 5.691293 6.947876 5.362873 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958955 8.211046 6.628858 5.493890 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700769 6.235149 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420090 4.445600 4.796292 7.180837 6.979217 45 H 6.339363 6.839667 8.562712 6.878837 4.850317 46 H 4.528531 5.065596 6.081781 4.610952 3.695194 47 H 8.283083 8.673919 10.361687 8.623979 6.869058 48 H 7.013781 7.379098 8.447620 6.965361 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105995 6.802418 4.128203 4.726012 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579965 4.102867 7.257722 5.179112 4.750251 26 C 9.090149 9.070492 2.508880 10.458052 10.443119 27 C 8.026730 7.446672 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340702 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598903 7.064415 3.955753 5.098704 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461503 4.629228 7.980422 5.938688 5.163158 45 H 9.233686 9.480853 2.741198 10.605519 10.828771 46 H 7.242442 6.469272 2.659850 8.498591 7.836122 47 H 11.216991 11.087236 4.657331 12.584801 12.469897 48 H 9.665538 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231825 7.962367 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138068 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945710 4.417375 12.136949 2.424392 9.959438 29 C 9.056380 4.950156 10.877011 2.424381 8.658268 30 C 10.014959 5.216376 12.062681 2.800118 9.744617 31 C 11.244027 6.622179 13.321775 4.229539 10.822223 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253467 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155370 5.915380 4.131559 35 H 6.296459 4.862257 5.744741 4.853031 6.445231 36 H 5.965822 5.804168 4.341030 6.371066 6.410203 37 H 6.875436 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578563 7.200833 3.377343 7.303192 4.141999 40 H 4.608500 8.508620 2.163202 9.947130 5.903383 41 H 5.545260 9.382660 2.145225 9.744564 5.239336 42 H 1.080819 6.883924 4.799558 8.189712 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473991 5.779867 8.548412 1.081036 45 H 9.104958 2.747015 11.315090 2.163251 9.557828 46 H 7.242768 4.021108 8.730731 2.146168 6.928710 47 H 10.835027 5.085874 13.139145 3.409993 10.907971 48 H 9.348552 5.891259 11.011167 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683147 4.819704 6.764300 6.054474 6.927085 34 H 6.965105 6.346842 8.177169 7.655779 8.485119 35 H 6.172716 4.650624 7.109567 5.830354 6.966612 36 H 7.656107 6.331380 8.707999 7.563923 8.671664 37 H 6.517086 5.586051 7.614779 6.830819 7.755657 38 H 6.852674 5.113904 7.689467 6.183306 7.402094 39 H 8.698086 6.868167 9.566560 7.931479 9.229651 40 H 11.132542 10.166390 12.354936 11.488465 12.522099 41 H 11.131427 9.359367 12.045106 10.421788 11.726095 42 H 9.227415 8.454241 10.345862 9.660429 10.545995 43 H 2.935384 4.308808 4.267098 5.311012 5.297210 44 H 9.726318 8.140521 10.438777 8.973547 10.097067 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318475 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823680 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848539 5.916306 7.000677 6.630313 46 H 4.602419 5.546954 4.307043 5.827680 3.809115 47 H 2.670549 8.961733 7.668999 9.029408 8.124979 48 H 2.672844 8.031254 6.531289 8.177498 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239770 4.198406 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693391 45 H 7.965607 6.714162 7.399060 9.219556 11.192510 46 H 5.501264 4.985502 4.180598 5.836424 9.387932 47 H 9.694026 8.522922 8.729805 10.630686 13.272392 48 H 7.810877 7.253041 6.257802 7.893425 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448612 4.162932 9.269424 0.000000 45 H 11.588276 9.300180 2.293899 10.228364 0.000000 46 H 8.327656 7.851282 4.769585 7.336098 4.296034 47 H 13.103421 11.190496 4.728492 11.396104 2.463272 48 H 10.347334 10.043454 6.330141 8.910712 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839562802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295953480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000647 -0.000000341 2 9 0.000000092 -0.000000040 0.000000164 3 9 -0.000000197 0.000000877 0.000000506 4 8 -0.000000074 0.000000270 0.000000159 5 7 0.000000129 0.000000006 0.000000592 6 7 -0.000000169 -0.000000173 -0.000000336 7 7 0.000000233 0.000000222 0.000000681 8 7 0.000000408 0.000000152 0.000001087 9 7 -0.000000097 -0.000000442 -0.000000600 10 6 -0.000000007 0.000000144 0.000000061 11 6 -0.000000147 0.000000071 -0.000000186 12 6 0.000000199 -0.000000102 0.000000297 13 6 -0.000000104 0.000000336 0.000000225 14 6 -0.000000259 0.000000209 -0.000000417 15 6 0.000000091 -0.000000201 -0.000000408 16 6 0.000000006 0.000000248 0.000000209 17 6 -0.000000190 0.000000626 0.000000305 18 6 -0.000000009 -0.000000498 -0.000000482 19 6 -0.000000039 0.000000411 0.000000356 20 6 -0.000000192 0.000000814 0.000000394 21 6 0.000000378 0.000000035 0.000000818 22 6 0.000000111 -0.000000659 -0.000000371 23 6 -0.000000194 0.000000686 0.000000389 24 6 0.000000054 -0.000000458 -0.000000419 25 6 0.000000269 0.000000346 0.000000913 26 6 0.000000081 -0.000000680 -0.000000568 27 6 -0.000000133 -0.000000236 -0.000000425 28 6 0.000000033 -0.000000692 -0.000000565 29 6 -0.000000073 -0.000000204 -0.000000459 30 6 0.000000002 -0.000000429 -0.000000548 31 6 0.000000024 -0.000000428 -0.000000618 32 1 -0.000000061 -0.000000060 -0.000000227 33 1 0.000000243 -0.000000207 0.000000255 34 1 0.000000230 -0.000000252 0.000000237 35 1 -0.000000348 0.000000304 -0.000000366 36 1 -0.000000347 0.000000406 -0.000000318 37 1 -0.000000359 0.000000144 -0.000000612 38 1 -0.000000008 0.000000330 0.000000327 39 1 -0.000000226 0.000000703 0.000000279 40 1 -0.000000010 0.000000328 0.000000349 41 1 -0.000000316 0.000001031 0.000000446 42 1 0.000000409 -0.000000111 0.000000705 43 1 0.000000200 -0.000000897 -0.000000503 44 1 0.000000285 0.000000469 0.000001096 45 1 0.000000132 -0.000000843 -0.000000693 46 1 -0.000000134 -0.000000033 -0.000000281 47 1 0.000000100 -0.000000862 -0.000000741 48 1 -0.000000156 -0.000000014 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001096 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000033 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 83 DE= 2.46D-11 DEPred=-2.50D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00131 0.00342 0.00372 0.00544 0.00581 Eigenvalues --- 0.00860 0.01002 0.01326 0.01438 0.01514 Eigenvalues --- 0.01816 0.01878 0.01900 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02425 Eigenvalues --- 0.02490 0.02508 0.02639 0.02799 0.03974 Eigenvalues --- 0.04239 0.04877 0.05095 0.05428 0.05624 Eigenvalues --- 0.05675 0.05708 0.05981 0.06448 0.06653 Eigenvalues --- 0.07352 0.07983 0.08304 0.09241 0.12537 Eigenvalues --- 0.14658 0.15361 0.15801 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16026 0.16084 0.16169 0.16794 0.17122 Eigenvalues --- 0.17423 0.19491 0.20505 0.22022 0.22265 Eigenvalues --- 0.22675 0.22808 0.23380 0.23880 0.24101 Eigenvalues --- 0.24556 0.24615 0.24805 0.24997 0.25117 Eigenvalues --- 0.25136 0.25341 0.25865 0.26306 0.27645 Eigenvalues --- 0.27724 0.28917 0.29678 0.30774 0.31738 Eigenvalues --- 0.32933 0.33130 0.34228 0.34449 0.34456 Eigenvalues --- 0.34552 0.34664 0.34756 0.34828 0.35342 Eigenvalues --- 0.35347 0.35357 0.35460 0.35470 0.35535 Eigenvalues --- 0.35697 0.35901 0.35955 0.36069 0.36211 Eigenvalues --- 0.37010 0.41245 0.41739 0.42458 0.42820 Eigenvalues --- 0.43415 0.44739 0.44848 0.45362 0.46077 Eigenvalues --- 0.46468 0.47015 0.47173 0.47462 0.47673 Eigenvalues --- 0.48178 0.49116 0.49656 0.51389 0.52353 Eigenvalues --- 0.53240 0.53724 0.54906 0.56278 0.60615 Eigenvalues --- 0.64822 0.67319 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.60807059D-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: 0.54108 0.45892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 -0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 -0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.604527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671836 2.621706 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889617 -1.441933 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101969 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372877 8 7 0 -3.686371 3.488528 0.624285 9 7 0 8.584636 0.992323 -1.721472 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548623 -0.906788 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761709 -0.391406 -2.121648 21 6 0 -3.218926 2.462674 1.314815 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737681 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398377 26 6 0 5.127242 -0.656756 1.224536 27 6 0 3.959577 -0.086113 -0.813456 28 6 0 6.326038 -0.253759 0.657975 29 6 0 5.153746 0.318113 -1.390296 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579642 0.653814 -1.243928 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048736 1.149660 34 1 0 -1.717346 0.385037 1.985322 35 1 0 -0.124129 -2.144600 -1.658516 36 1 0 -1.791734 -2.677201 -1.356493 37 1 0 -0.434534 -3.527913 -0.590884 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690566 0.027777 -2.526459 40 1 0 -5.988685 -1.203348 0.958385 41 1 0 -5.104448 -0.247461 -3.140511 42 1 0 -3.640792 2.041825 2.216527 43 1 0 3.077526 -1.238510 3.243619 44 1 0 -2.874535 4.321617 -1.181325 45 1 0 5.129662 -1.051947 2.235726 46 1 0 3.029799 -0.028376 -1.369658 47 1 0 7.251791 -0.321627 1.220390 48 1 0 5.173438 0.698099 -2.406822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594901 5.846266 4.737956 2.188973 9 N 9.349291 12.781291 15.664392 9.398597 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021852 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710981 27 C 4.964233 7.993890 10.970888 4.760771 6.592015 28 C 6.083332 9.967770 13.469717 7.361041 8.720219 29 C 6.283835 9.351901 12.177675 5.927715 7.744665 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188651 11.647219 14.626434 8.360957 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893430 4.681416 7.093375 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034585 5.746299 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968118 6.088212 6.629240 4.586616 3.127186 45 H 4.444326 8.696702 12.641318 6.965185 7.982965 46 H 4.883531 7.354184 10.030884 3.813608 5.903858 47 H 6.790837 10.838767 14.473876 8.408005 9.645184 48 H 7.106843 9.817259 12.278599 6.077100 8.032497 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179293 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269163 12.831146 2.571201 17 C 5.436372 3.613945 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778789 4.599148 4.873437 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414440 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754729 4.038001 26 C 3.732184 7.880315 9.758250 4.832391 6.767388 27 C 2.822391 6.432205 8.561874 4.835151 5.497382 28 C 4.866613 8.728550 10.688975 3.509380 7.856295 29 C 4.206437 7.441873 9.605089 3.512157 6.788265 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766430 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211967 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282492 7.045061 9.256719 2.813202 36 H 4.037639 5.454534 6.747543 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151660 3.496611 38 H 3.737461 1.954486 4.043847 9.561803 1.929021 39 H 5.191933 3.529781 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979463 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886830 3.901785 43 H 3.356844 7.249095 8.657719 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945232 4.873143 45 H 4.091336 8.317798 10.046646 5.636958 7.075449 46 H 2.442582 5.653295 7.839092 5.658782 4.695874 47 H 5.834821 9.696377 11.598103 3.486759 8.845927 48 H 4.840884 7.556593 9.770892 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637898 8.276403 6.579989 4.721818 27 C 5.188902 5.691310 6.947881 5.362859 4.108236 28 C 7.339020 7.754982 9.366535 7.651550 5.968498 29 C 6.549917 6.958970 8.211050 6.628845 5.493888 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887422 9.217869 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235152 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839642 8.562707 6.878859 4.850322 46 H 4.528524 5.065628 6.081790 4.610925 3.695189 47 H 8.283086 8.673901 10.361682 8.623993 6.869060 48 H 7.013776 7.379123 8.447626 6.965340 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233680 9.480850 2.741199 10.605515 10.828770 46 H 7.242451 6.469278 2.659850 8.498599 7.836127 47 H 11.216986 11.087233 4.657331 12.584796 12.469894 48 H 9.665545 8.670943 4.626316 10.889431 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910528 3.036308 11.050022 1.402751 9.138046 27 C 7.909283 3.766185 9.655549 1.402996 7.705301 28 C 9.945692 4.417375 12.136947 2.424393 9.959419 29 C 9.056401 4.950159 10.877013 2.424381 8.658293 30 C 10.014961 5.216379 12.062682 2.800119 9.744619 31 C 11.244030 6.622182 13.321775 4.229539 10.822226 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410206 37 H 6.875438 4.703481 5.955919 5.380500 7.494788 38 H 3.677341 5.577221 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799565 8.189709 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104920 2.747011 11.315088 2.163252 9.557789 46 H 7.242809 4.021112 8.730737 2.146168 6.928759 47 H 10.834997 5.085873 13.139142 3.409993 10.907939 48 H 9.348587 5.891263 11.011170 3.410030 8.717552 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683130 4.819725 6.764286 6.054492 6.927088 34 H 6.965092 6.346857 8.177160 7.655794 8.485121 35 H 6.172728 4.650608 7.109576 5.830340 6.966609 36 H 7.656118 6.331367 8.708007 7.563911 8.671661 37 H 6.517104 5.586031 7.614793 6.830801 7.755655 38 H 6.852663 5.113919 7.689457 6.183319 7.402095 39 H 8.698084 6.868170 9.566558 7.931481 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227394 8.454261 10.345844 9.660447 10.545996 43 H 2.935382 4.308815 4.267097 5.311019 5.297214 44 H 9.726294 8.140547 10.438757 8.973573 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823682 4.719348 3.650929 2.549126 6.701420 43 H 6.632346 5.176369 4.580337 5.216322 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916275 7.000654 6.630335 46 H 4.602419 5.546948 4.307083 5.827708 3.809082 47 H 2.670549 8.961736 7.668977 9.029391 8.124993 48 H 2.672845 8.031249 6.531319 8.177521 6.058475 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013104 4.499983 5.239774 4.198413 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965627 6.714195 7.399042 9.219554 11.192505 46 H 5.501239 4.985464 4.180628 5.836431 9.387939 47 H 9.694039 8.522943 8.729790 10.630683 13.272388 48 H 7.810856 7.253011 6.257824 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300143 2.293887 10.228324 0.000000 46 H 8.327659 7.851321 4.769593 7.336148 4.296035 47 H 13.103419 11.190467 4.728490 11.396071 2.463271 48 H 10.347335 10.043486 6.330149 8.910758 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837190704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293581744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000097 -0.000000568 -0.000000391 2 9 0.000000096 -0.000000038 0.000000163 3 9 -0.000000192 0.000000872 0.000000504 4 8 -0.000000082 0.000000288 0.000000122 5 7 0.000000325 -0.000000009 0.000000559 6 7 0.000000011 -0.000000184 -0.000000322 7 7 0.000000189 0.000000229 0.000000704 8 7 0.000000383 0.000000221 0.000000965 9 7 -0.000000017 -0.000000417 -0.000000636 10 6 -0.000000006 0.000000149 0.000000122 11 6 -0.000000085 0.000000011 -0.000000199 12 6 0.000000185 -0.000000091 0.000000290 13 6 -0.000000055 0.000000336 0.000000231 14 6 -0.000000303 0.000000229 -0.000000392 15 6 -0.000000101 -0.000000254 -0.000000271 16 6 -0.000000034 0.000000233 0.000000261 17 6 -0.000000195 0.000000626 0.000000261 18 6 0.000000087 -0.000000440 -0.000000397 19 6 -0.000000051 0.000000416 0.000000323 20 6 -0.000000235 0.000000805 0.000000391 21 6 0.000000330 0.000000046 0.000000779 22 6 0.000000133 -0.000000668 -0.000000534 23 6 -0.000000159 0.000000698 0.000000414 24 6 -0.000000062 -0.000000449 -0.000000514 25 6 0.000000265 0.000000306 0.000000995 26 6 0.000000053 -0.000000700 -0.000000613 27 6 -0.000000028 -0.000000194 -0.000000357 28 6 0.000000085 -0.000000681 -0.000000671 29 6 -0.000000112 -0.000000203 -0.000000384 30 6 -0.000000039 -0.000000438 -0.000000560 31 6 -0.000000135 -0.000000470 -0.000000538 32 1 -0.000000066 -0.000000076 -0.000000230 33 1 0.000000205 -0.000000208 0.000000237 34 1 0.000000231 -0.000000241 0.000000251 35 1 -0.000000326 0.000000318 -0.000000393 36 1 -0.000000357 0.000000401 -0.000000331 37 1 -0.000000351 0.000000134 -0.000000617 38 1 -0.000000011 0.000000322 0.000000334 39 1 -0.000000218 0.000000705 0.000000267 40 1 0.000000001 0.000000331 0.000000349 41 1 -0.000000305 0.000001030 0.000000451 42 1 0.000000389 -0.000000130 0.000000771 43 1 0.000000213 -0.000000898 -0.000000512 44 1 0.000000279 0.000000450 0.000001117 45 1 0.000000136 -0.000000900 -0.000000660 46 1 -0.000000107 -0.000000009 -0.000000273 47 1 0.000000095 -0.000000887 -0.000000739 48 1 -0.000000155 -0.000000004 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000414 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 0.000000018 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 84 DE= -5.41D-11 DEPred=-1.60D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00172 0.00320 0.00364 0.00543 0.00566 Eigenvalues --- 0.00853 0.01000 0.01297 0.01439 0.01514 Eigenvalues --- 0.01815 0.01874 0.01902 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02425 Eigenvalues --- 0.02488 0.02508 0.02637 0.02799 0.03973 Eigenvalues --- 0.04238 0.04876 0.05090 0.05429 0.05622 Eigenvalues --- 0.05675 0.05708 0.05978 0.06437 0.06635 Eigenvalues --- 0.07352 0.07977 0.08297 0.09238 0.12515 Eigenvalues --- 0.14651 0.15342 0.15779 0.15934 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16082 0.16169 0.16779 0.17122 Eigenvalues --- 0.17422 0.19505 0.20481 0.22005 0.22239 Eigenvalues --- 0.22652 0.22761 0.23368 0.23876 0.24081 Eigenvalues --- 0.24554 0.24618 0.24810 0.24996 0.25107 Eigenvalues --- 0.25135 0.25336 0.25863 0.26309 0.27642 Eigenvalues --- 0.27705 0.28902 0.29677 0.30768 0.31727 Eigenvalues --- 0.32925 0.33130 0.34226 0.34448 0.34456 Eigenvalues --- 0.34553 0.34662 0.34754 0.34828 0.35341 Eigenvalues --- 0.35349 0.35354 0.35460 0.35472 0.35535 Eigenvalues --- 0.35698 0.35901 0.35950 0.36071 0.36214 Eigenvalues --- 0.37000 0.41260 0.41751 0.42472 0.42814 Eigenvalues --- 0.43396 0.44707 0.44829 0.45361 0.46084 Eigenvalues --- 0.46464 0.47005 0.47155 0.47460 0.47671 Eigenvalues --- 0.48168 0.49109 0.49652 0.51358 0.52353 Eigenvalues --- 0.53218 0.53717 0.54889 0.56274 0.60628 Eigenvalues --- 0.64826 0.67299 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.01236757D-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= 1.71570592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.080585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671832 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889620 -1.441928 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101967 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372885 8 7 0 -3.686371 3.488527 0.624270 9 7 0 8.584635 0.992331 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236797 -1.772291 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218926 2.462676 1.314805 22 6 0 2.395880 -1.261427 2.404873 23 6 0 -5.668769 -0.737683 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398390 26 6 0 5.127246 -0.656785 1.224526 27 6 0 3.959572 -0.086083 -0.813444 28 6 0 6.326042 -0.253786 0.657966 29 6 0 5.153740 0.318145 -1.390283 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104449 -0.247471 -3.140510 42 1 0 -3.640793 2.041829 2.216517 43 1 0 3.077528 -1.238505 3.243619 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052002 2.235706 46 1 0 3.029791 -0.028326 -1.369639 47 1 0 7.251798 -0.321677 1.220372 48 1 0 5.173430 0.698154 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468088 5.732488 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085916 6.193114 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710994 27 C 4.964232 7.993884 10.970886 4.760764 6.591996 28 C 6.083331 9.967772 13.469717 7.361044 8.720229 29 C 6.283833 9.351896 12.177673 5.927710 7.744646 30 C 6.763164 10.262515 13.379632 7.139472 8.738380 31 C 8.188649 11.647217 14.626434 8.360956 9.972909 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121836 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034581 5.746293 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088211 6.629238 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982989 46 H 4.883529 7.354175 10.030881 3.813594 5.903824 47 H 6.790837 10.838772 14.473878 8.408011 9.645202 48 H 7.106841 9.817251 12.278596 6.077091 8.032468 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119675 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269159 12.831145 2.571201 17 C 5.436372 3.613946 4.437411 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720263 14.123171 3.861224 20 C 6.778789 4.599149 4.873433 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986711 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880328 9.758267 4.832391 6.767391 27 C 2.822393 6.432184 8.561852 4.835151 5.497376 28 C 4.866611 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441852 9.605068 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663372 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162197 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012164 2.760225 37 H 3.260155 6.373504 7.828249 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929021 39 H 5.191933 3.529782 4.784932 11.344979 2.702396 40 H 7.569075 5.850882 5.236978 14.979461 4.725561 41 H 7.516982 5.197804 5.490191 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091332 8.317822 10.046676 5.636958 7.075455 46 H 2.442587 5.653256 7.839054 5.658782 4.695862 47 H 5.834819 9.696395 11.598127 3.486759 8.845932 48 H 4.840887 7.556559 9.770857 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396477 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579981 4.721816 27 C 5.188904 5.691295 6.947877 5.362871 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968497 29 C 6.549919 6.958956 8.211046 6.628856 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878843 4.850318 46 H 4.528529 5.065601 6.081782 4.610946 3.695192 47 H 8.283084 8.673913 10.361685 8.623983 6.869059 48 H 7.013779 7.379102 8.447620 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105995 6.802417 4.128205 4.726013 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102867 7.257721 5.179113 4.750252 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064413 3.955755 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163159 45 H 9.233684 9.480852 2.741198 10.605517 10.828771 46 H 7.242443 6.469273 2.659850 8.498593 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962365 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138061 27 C 7.909264 3.766183 9.655547 1.402996 7.705279 28 C 9.945704 4.417375 12.136949 2.424393 9.959431 29 C 9.056382 4.950157 10.877011 2.424381 8.658271 30 C 10.014957 5.216377 12.062681 2.800118 9.744614 31 C 11.244025 6.622180 13.321774 4.229539 10.822219 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703480 5.955919 5.380500 7.494786 38 H 3.677339 5.577222 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608502 8.508619 2.163202 9.947129 5.903385 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799560 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548409 1.081036 45 H 9.104947 2.747014 11.315090 2.163251 9.557817 46 H 7.242775 4.021109 8.730732 2.146168 6.928719 47 H 10.835017 5.085874 13.139144 3.409993 10.907960 48 H 9.348557 5.891260 11.011167 3.410030 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683142 4.819707 6.764295 6.054475 6.927084 34 H 6.965101 6.346844 8.177166 7.655781 8.485118 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517091 5.586047 7.614784 6.830816 7.755658 38 H 6.852671 5.113906 7.689463 6.183307 7.402092 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227408 8.454243 10.345856 9.660430 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726310 8.140524 10.438770 8.973549 10.097063 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823677 4.719346 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079096 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916298 7.000671 6.630318 46 H 4.602419 5.546953 4.307050 5.827685 3.809108 47 H 2.670549 8.961734 7.668992 9.029403 8.124983 48 H 2.672845 8.031253 6.531294 8.177502 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239771 4.198408 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084248 8.241196 3.660987 4.503363 6.693393 45 H 7.965612 6.714170 7.399055 9.219556 11.192508 46 H 5.501259 4.985494 4.180603 5.836426 9.387933 47 H 9.694030 8.522928 8.729800 10.630685 13.272391 48 H 7.810873 7.253035 6.257805 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448613 4.162932 9.269423 0.000000 45 H 11.588277 9.300170 2.293896 10.228353 0.000000 46 H 8.327657 7.851289 4.769587 7.336106 4.296034 47 H 13.103421 11.190487 4.728492 11.396093 2.463271 48 H 10.347334 10.043458 6.330143 8.910719 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839249041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295639832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000123 -0.000000610 -0.000000354 2 9 0.000000087 -0.000000039 0.000000154 3 9 -0.000000209 0.000000872 0.000000504 4 8 -0.000000076 0.000000271 0.000000145 5 7 0.000000156 0.000000020 0.000000650 6 7 -0.000000150 -0.000000191 -0.000000348 7 7 0.000000250 0.000000205 0.000000646 8 7 0.000000436 0.000000122 0.000001056 9 7 -0.000000090 -0.000000442 -0.000000598 10 6 -0.000000006 0.000000118 0.000000077 11 6 -0.000000142 0.000000048 -0.000000196 12 6 0.000000208 -0.000000095 0.000000301 13 6 -0.000000102 0.000000336 0.000000196 14 6 -0.000000282 0.000000213 -0.000000408 15 6 0.000000080 -0.000000200 -0.000000370 16 6 0.000000006 0.000000243 0.000000224 17 6 -0.000000170 0.000000623 0.000000322 18 6 -0.000000066 -0.000000475 -0.000000477 19 6 -0.000000030 0.000000412 0.000000362 20 6 -0.000000203 0.000000813 0.000000391 21 6 0.000000353 0.000000043 0.000000796 22 6 0.000000122 -0.000000685 -0.000000366 23 6 -0.000000179 0.000000695 0.000000388 24 6 0.000000059 -0.000000456 -0.000000420 25 6 0.000000222 0.000000383 0.000000960 26 6 0.000000193 -0.000000668 -0.000000582 27 6 -0.000000093 -0.000000188 -0.000000485 28 6 0.000000035 -0.000000638 -0.000000742 29 6 0.000000077 -0.000000200 -0.000000374 30 6 0.000000053 -0.000000429 -0.000000546 31 6 -0.000000206 -0.000000495 -0.000000516 32 1 -0.000000060 -0.000000065 -0.000000231 33 1 0.000000220 -0.000000205 0.000000247 34 1 0.000000230 -0.000000243 0.000000239 35 1 -0.000000339 0.000000311 -0.000000376 36 1 -0.000000345 0.000000406 -0.000000322 37 1 -0.000000357 0.000000142 -0.000000614 38 1 -0.000000012 0.000000327 0.000000329 39 1 -0.000000228 0.000000703 0.000000278 40 1 -0.000000011 0.000000327 0.000000349 41 1 -0.000000315 0.000001032 0.000000445 42 1 0.000000418 -0.000000105 0.000000706 43 1 0.000000215 -0.000000901 -0.000000496 44 1 0.000000292 0.000000464 0.000001095 45 1 0.000000112 -0.000000857 -0.000000676 46 1 -0.000000147 -0.000000042 -0.000000282 47 1 0.000000048 -0.000000863 -0.000000744 48 1 -0.000000177 -0.000000037 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001095 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 85 DE= 5.96D-11 DEPred=-3.08D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00342 0.00373 0.00544 0.00581 Eigenvalues --- 0.00862 0.01001 0.01323 0.01439 0.01514 Eigenvalues --- 0.01816 0.01876 0.01900 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02178 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02490 0.02508 0.02638 0.02799 0.03974 Eigenvalues --- 0.04239 0.04877 0.05092 0.05429 0.05624 Eigenvalues --- 0.05675 0.05708 0.05983 0.06448 0.06654 Eigenvalues --- 0.07352 0.07984 0.08304 0.09241 0.12536 Eigenvalues --- 0.14658 0.15362 0.15797 0.15941 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16026 0.16082 0.16169 0.16793 0.17124 Eigenvalues --- 0.17420 0.19493 0.20506 0.22018 0.22264 Eigenvalues --- 0.22668 0.22807 0.23379 0.23879 0.24100 Eigenvalues --- 0.24555 0.24607 0.24806 0.24997 0.25121 Eigenvalues --- 0.25133 0.25343 0.25865 0.26308 0.27644 Eigenvalues --- 0.27723 0.28913 0.29680 0.30778 0.31741 Eigenvalues --- 0.32920 0.33134 0.34230 0.34449 0.34457 Eigenvalues --- 0.34551 0.34664 0.34757 0.34829 0.35342 Eigenvalues --- 0.35350 0.35363 0.35460 0.35471 0.35535 Eigenvalues --- 0.35696 0.35901 0.35950 0.36073 0.36214 Eigenvalues --- 0.37014 0.41284 0.41781 0.42469 0.42817 Eigenvalues --- 0.43394 0.44734 0.44836 0.45354 0.46111 Eigenvalues --- 0.46462 0.47003 0.47162 0.47452 0.47675 Eigenvalues --- 0.48148 0.49123 0.49654 0.51398 0.52356 Eigenvalues --- 0.53232 0.53720 0.54891 0.56281 0.60634 Eigenvalues --- 0.64830 0.67315 1.26609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.30705091D-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= 1.30219186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12466 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97745 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 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-0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00001 0.00001 3.12844 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00008 -0.00008 -2.95728 D90 0.18738 -0.00000 0.00000 -0.00008 -0.00008 0.18730 D91 0.20198 -0.00000 0.00000 -0.00009 -0.00009 0.20189 D92 -2.93663 -0.00000 0.00000 -0.00009 -0.00009 -2.93671 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.124804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671852 2.621698 2 9 0 -3.554166 -0.958782 1.771962 3 9 0 -6.963783 -0.889603 -1.441937 4 8 0 -0.771346 0.245922 -1.229449 5 7 0 -2.101967 1.983024 0.745715 6 7 0 1.547138 -1.082996 0.259972 7 7 0 -1.827007 2.687798 -0.372861 8 7 0 -3.686366 3.488527 0.624307 9 7 0 8.584635 0.992317 -1.721478 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600218 0.290939 12 6 0 -1.349060 0.787605 1.042886 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548620 -0.906801 15 6 0 0.480110 -1.430938 0.907691 16 6 0 -3.931950 -0.771253 0.483793 17 6 0 -3.423573 -0.236780 -1.772293 18 6 0 2.643291 -0.980274 1.083768 19 6 0 -5.275577 -0.934682 0.187748 20 6 0 -4.761710 -0.391390 -2.121650 21 6 0 -3.218923 2.462668 1.314831 22 6 0 2.395876 -1.261440 2.404868 23 6 0 -5.668770 -0.737671 -1.129740 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805265 3.579439 -0.398355 26 6 0 5.127232 -0.656695 1.224557 27 6 0 3.959586 -0.086172 -0.813478 28 6 0 6.326028 -0.253699 0.657994 29 6 0 5.153754 0.318051 -1.390320 30 6 0 6.345015 0.238211 -0.655523 31 6 0 7.579640 0.653810 -1.243933 32 1 0 -1.545339 -2.022948 1.050758 33 1 0 -0.293426 1.048728 1.149667 34 1 0 -1.717346 0.385024 1.985324 35 1 0 -0.124128 -2.144594 -1.658526 36 1 0 -1.791734 -2.677194 -1.356507 37 1 0 -0.434536 -3.527912 -0.590900 38 1 0 -0.965735 1.199991 -1.302732 39 1 0 -2.690566 0.027793 -2.526457 40 1 0 -5.988686 -1.203352 0.958378 41 1 0 -5.104449 -0.247437 -3.140512 42 1 0 -3.640788 2.041815 2.216541 43 1 0 3.077523 -1.238530 3.243616 44 1 0 -2.874531 4.321625 -1.181299 45 1 0 5.129647 -1.051832 2.235767 46 1 0 3.029814 -0.028480 -1.369697 47 1 0 7.251773 -0.321519 1.220427 48 1 0 5.173453 0.697990 -2.406864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437482 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790865 7 N 5.881577 4.569561 6.350369 2.794803 1.350379 8 N 7.089614 4.594905 5.846268 4.737958 2.188973 9 N 9.349294 12.781291 15.664389 9.398595 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366442 2.394037 3.813388 12 C 3.595796 2.905841 6.364942 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155613 6.402102 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607566 18 C 2.538547 6.235587 9.933946 4.302822 5.604720 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875431 3.468095 5.732493 4.168688 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599002 11.068319 5.074719 6.554345 25 C 7.021851 5.085920 6.193116 3.992478 2.086161 26 C 4.709569 8.703883 12.383743 6.452138 7.710948 27 C 4.964236 7.993898 10.970891 4.760781 6.592047 28 C 6.083333 9.967763 13.469713 7.361032 8.720191 29 C 6.283838 9.351909 12.177677 5.927723 7.744693 30 C 6.763167 10.262517 13.379631 7.139471 8.738384 31 C 8.188653 11.647219 14.626432 8.360954 9.972915 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394989 3.353958 2.058681 35 H 4.393230 4.993952 6.957213 2.513477 5.170054 36 H 4.824478 3.980756 5.472922 3.098700 5.121837 37 H 3.893429 4.681413 7.093378 3.842265 5.910776 38 H 5.155364 4.562239 6.353139 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857005 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598972 4.761444 5.393757 42 H 5.761690 3.034591 5.746301 4.830505 2.129497 43 H 2.451892 6.798773 11.086207 6.084875 6.591285 44 H 7.968117 6.088215 6.629240 4.586618 3.127187 45 H 4.444326 8.696688 12.641317 6.965171 7.982910 46 H 4.883534 7.354201 10.030889 3.813631 5.903922 47 H 6.790837 10.838755 14.473871 8.407992 9.645140 48 H 7.106846 9.817271 12.278601 6.077114 8.032547 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599962 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380061 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016623 1.556885 12 C 3.535543 2.417335 3.596275 10.313191 1.549554 13 C 4.624162 3.312940 4.119681 11.709760 1.531703 14 C 3.005869 5.362143 6.863085 10.066795 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269166 12.831145 2.571201 17 C 5.436373 3.613943 4.437416 12.071053 2.543256 18 C 1.375043 5.963228 7.761820 6.860035 4.371307 19 C 6.824709 5.032819 4.720270 14.123170 3.861225 20 C 6.778790 4.599146 4.873439 13.423848 3.838359 21 C 6.033224 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414437 7.919991 7.772186 4.748263 23 C 7.356621 5.202484 4.986718 14.370197 4.327774 24 C 2.446590 6.672718 8.631294 5.392573 5.466034 25 C 6.412106 1.323882 1.352939 11.754730 4.038002 26 C 3.732188 7.880280 9.758211 4.832390 6.767379 27 C 2.822385 6.432240 8.561909 4.835151 5.497391 28 C 4.866615 8.728519 10.688940 3.509380 7.856286 29 C 4.206433 7.441905 9.605122 3.512157 6.788272 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663379 11.766429 1.163035 9.183521 32 H 3.327501 4.929214 5.928087 10.926732 2.142093 33 H 2.953554 2.712289 4.211967 9.330950 2.162198 34 H 3.973510 3.297852 3.919329 10.965400 2.202718 35 H 2.756946 5.282494 7.045064 9.256712 2.813203 36 H 4.037640 5.454534 6.747546 11.012155 2.760224 37 H 3.260158 6.373504 7.828253 10.151656 3.496611 38 H 3.737460 1.954487 4.043849 9.561801 1.929021 39 H 5.191934 3.529778 4.784936 11.344975 2.702396 40 H 7.569075 5.850882 5.236985 14.979462 4.725561 41 H 7.516985 5.197799 5.490196 13.818165 4.710258 42 H 6.364525 3.226779 2.151805 12.886831 3.901787 43 H 3.356844 7.249094 8.657716 7.743198 5.761916 44 H 7.130101 2.102444 2.147869 11.945232 4.873144 45 H 4.091346 8.317741 10.046579 5.636956 7.075435 46 H 2.442570 5.653367 7.839163 5.658782 4.695894 47 H 5.834825 9.696329 11.598047 3.486759 8.845914 48 H 4.840876 7.556649 9.770952 3.491782 7.107919 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481199 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003260 6.466715 6.132155 26 C 6.151222 6.637873 8.276396 6.580008 4.721822 27 C 5.188896 5.691334 6.947888 5.362837 4.108232 28 C 7.339023 7.754962 9.366528 7.651565 5.968501 29 C 6.549911 6.958991 8.211055 6.628825 5.493885 30 C 7.514187 7.898431 9.341686 7.676709 6.294983 31 C 8.887420 9.217870 10.634231 8.980393 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454621 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219672 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580774 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608806 5.716212 3.426368 5.364928 6.998280 42 H 4.959783 2.864006 3.700777 6.235155 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180842 6.979217 45 H 6.339381 6.839601 8.562698 6.878895 4.850330 46 H 4.528513 5.065677 6.081803 4.610881 3.695183 47 H 8.283092 8.673869 10.361672 8.624016 6.869064 48 H 7.013767 7.379158 8.447635 6.965307 6.127486 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106000 6.802411 4.128211 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579970 4.102869 7.257716 5.179116 4.750254 26 C 9.090139 9.070486 2.508882 10.458044 10.443115 27 C 8.026741 7.446680 2.476205 9.327950 8.824141 28 C 10.272503 10.047950 3.777796 11.631084 11.431680 29 C 9.340712 8.603737 3.756219 10.622174 9.967677 30 C 10.389084 9.843684 4.267622 11.710036 11.220752 31 C 11.727427 11.051833 5.697013 13.031869 12.416592 32 H 2.753925 3.832464 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570084 5.448029 5.721976 34 H 2.914796 4.173432 4.657467 4.199275 5.170899 35 H 4.579859 3.813010 4.066255 5.604466 4.979496 36 H 3.405854 2.965029 5.338907 4.190254 3.825062 37 H 4.581052 4.600172 4.332204 5.546784 5.559262 38 H 3.984458 2.885441 4.844999 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316707 4.598910 7.064407 3.955764 5.098711 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461508 4.629230 7.980415 5.938693 5.163160 45 H 9.233671 9.480846 2.741202 10.605508 10.828768 46 H 7.242464 6.469287 2.659850 8.498609 7.836133 47 H 11.216976 11.087226 4.657332 12.584788 12.469889 48 H 9.665554 8.670948 4.626316 10.889438 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807843 2.538197 9.735806 0.000000 25 C 2.086456 7.638327 5.231828 7.962361 0.000000 26 C 8.910492 3.036306 11.050019 1.402751 9.138007 27 C 7.909315 3.766191 9.655552 1.402996 7.705338 28 C 9.945661 4.417375 12.136943 2.424393 9.959384 29 C 9.056431 4.950165 10.877016 2.424381 8.658327 30 C 10.014959 5.216382 12.062680 2.800119 9.744617 31 C 11.244029 6.622185 13.321772 4.229540 10.822225 32 H 4.794931 4.236352 4.838305 5.688421 5.922338 33 H 3.253465 3.760951 6.105836 4.568847 3.887185 34 H 2.649697 4.450333 5.155367 5.915378 4.131559 35 H 6.296465 4.862257 5.744746 4.853031 6.445237 36 H 5.965827 5.804169 4.341034 6.371067 6.410207 37 H 6.875439 4.703483 5.955921 5.380503 7.494789 38 H 3.677342 5.577219 5.089499 5.509241 3.140627 39 H 4.578567 7.200832 3.377343 7.303192 4.142000 40 H 4.608509 8.508618 2.163202 9.947129 5.903388 41 H 5.545265 9.382660 2.145224 9.744564 5.239337 42 H 1.080819 6.883914 4.799568 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946813 8.431131 44 H 3.131292 8.473984 5.779871 8.548405 1.081036 45 H 9.104859 2.747004 11.315085 2.163252 9.557725 46 H 7.242874 4.021119 8.730744 2.146167 6.928833 47 H 10.834947 5.085871 13.139136 3.409993 10.907884 48 H 9.348640 5.891270 11.011174 3.410030 8.717614 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504464 8.383431 33 H 5.683099 4.819756 6.764262 6.054518 6.927088 34 H 6.965070 6.346879 8.177142 7.655813 8.485122 35 H 6.172746 4.650583 7.109589 5.830317 6.966605 36 H 7.656135 6.331347 8.708020 7.563891 8.671658 37 H 6.517134 5.586002 7.614817 6.830775 7.755654 38 H 6.852643 5.113938 7.689439 6.183335 7.402092 39 H 8.698081 6.868173 9.566554 7.931483 9.229648 40 H 11.132534 10.166399 12.354928 11.488473 12.522099 41 H 11.131425 9.359370 12.045103 10.421789 11.726093 42 H 9.227359 8.454290 10.345814 9.660475 10.545995 43 H 2.935377 4.308825 4.267097 5.311030 5.297221 44 H 9.726254 8.140585 10.438720 8.973609 10.097066 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409799 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238353 3.318472 0.000000 34 H 9.845522 2.588692 1.779431 0.000000 35 H 8.206765 3.061839 4.255809 4.713274 0.000000 36 H 9.946402 2.506726 4.733743 4.533271 1.776454 37 H 9.063127 2.488743 4.898481 4.857324 1.774752 38 H 8.563014 4.032641 2.547379 3.469929 3.467152 39 H 10.368892 4.279434 4.505827 4.629357 3.472633 40 H 13.870786 4.519248 6.127351 4.671391 6.490544 41 H 12.856725 5.778101 6.575075 6.176298 5.531644 42 H 11.823682 4.719349 3.650928 2.549126 6.701423 43 H 6.632353 5.176368 4.580335 5.216320 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043043 45 H 4.584756 6.848558 5.916223 7.000614 6.630369 46 H 4.602418 5.546938 4.307145 5.827751 3.809030 47 H 2.670549 8.961742 7.668938 9.029362 8.125016 48 H 2.672845 8.031240 6.531363 8.177554 6.058437 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081175 4.634554 2.417973 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478892 6.250609 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239775 4.198418 43 H 6.851317 5.681491 6.554662 8.256402 9.349849 44 H 7.084251 8.241200 3.660990 4.503364 6.693396 45 H 7.965661 6.714250 7.399011 9.219551 11.192498 46 H 5.501198 4.985405 4.180674 5.836439 9.387949 47 H 9.694061 8.522981 8.729763 10.630676 13.272379 48 H 7.810823 7.252966 6.257854 7.893432 11.812422 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300084 2.293868 10.228258 0.000000 46 H 8.327663 7.851379 4.769607 7.336225 4.296035 47 H 13.103416 11.190419 4.728485 11.396013 2.463269 48 H 10.347335 10.043535 6.330163 8.910824 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836322113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292713516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3352 2942. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 -0.000000466 -0.000000362 2 9 0.000000122 -0.000000043 0.000000210 3 9 -0.000000184 0.000000867 0.000000493 4 8 -0.000000131 0.000000329 0.000000134 5 7 0.000000356 0.000000053 0.000000412 6 7 0.000000020 -0.000000265 -0.000000368 7 7 0.000000145 0.000000218 0.000000825 8 7 0.000000237 0.000000313 0.000001031 9 7 -0.000000009 -0.000000422 -0.000000647 10 6 -0.000000048 0.000000258 0.000000109 11 6 0.000000001 -0.000000195 -0.000000192 12 6 0.000000138 -0.000000087 0.000000277 13 6 -0.000000012 0.000000314 0.000000331 14 6 -0.000000352 0.000000317 -0.000000354 15 6 -0.000000202 -0.000000225 -0.000000277 16 6 0.000000019 0.000000264 0.000000177 17 6 -0.000000187 0.000000616 0.000000234 18 6 0.000000211 -0.000000365 -0.000000279 19 6 -0.000000118 0.000000411 0.000000267 20 6 -0.000000205 0.000000810 0.000000353 21 6 0.000000367 0.000000024 0.000000782 22 6 0.000000103 -0.000000708 -0.000000591 23 6 -0.000000173 0.000000692 0.000000507 24 6 -0.000000047 -0.000000445 -0.000000536 25 6 0.000000464 0.000000136 0.000000914 26 6 -0.000000090 -0.000000741 -0.000000607 27 6 -0.000000013 -0.000000202 -0.000000239 28 6 0.000000102 -0.000000727 -0.000000609 29 6 -0.000000275 -0.000000180 -0.000000474 30 6 -0.000000101 -0.000000456 -0.000000541 31 6 0.000000031 -0.000000399 -0.000000605 32 1 -0.000000083 -0.000000101 -0.000000228 33 1 0.000000187 -0.000000196 0.000000234 34 1 0.000000247 -0.000000216 0.000000262 35 1 -0.000000325 0.000000312 -0.000000406 36 1 -0.000000357 0.000000389 -0.000000344 37 1 -0.000000338 0.000000129 -0.000000634 38 1 0.000000007 0.000000295 0.000000328 39 1 -0.000000241 0.000000708 0.000000252 40 1 0.000000013 0.000000335 0.000000355 41 1 -0.000000296 0.000001030 0.000000452 42 1 0.000000381 -0.000000152 0.000000791 43 1 0.000000209 -0.000000898 -0.000000556 44 1 0.000000244 0.000000472 0.000001119 45 1 0.000000147 -0.000000940 -0.000000669 46 1 -0.000000097 0.000000023 -0.000000284 47 1 0.000000141 -0.000000907 -0.000000714 48 1 -0.000000140 0.000000023 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 86 DE= -2.82D-11 DEPred=-2.12D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00313 0.00364 0.00542 0.00564 Eigenvalues --- 0.00853 0.01000 0.01291 0.01441 0.01515 Eigenvalues --- 0.01815 0.01875 0.01902 0.02046 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02425 Eigenvalues --- 0.02487 0.02508 0.02649 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05088 0.05431 0.05622 Eigenvalues --- 0.05675 0.05708 0.05978 0.06435 0.06628 Eigenvalues --- 0.07354 0.07976 0.08294 0.09238 0.12515 Eigenvalues --- 0.14649 0.15318 0.15773 0.15937 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16025 0.16082 0.16169 0.16774 0.17124 Eigenvalues --- 0.17425 0.19513 0.20489 0.21992 0.22229 Eigenvalues --- 0.22625 0.22757 0.23366 0.23873 0.24083 Eigenvalues --- 0.24555 0.24619 0.24809 0.24996 0.25110 Eigenvalues --- 0.25137 0.25337 0.25862 0.26311 0.27640 Eigenvalues --- 0.27704 0.28893 0.29678 0.30768 0.31731 Eigenvalues --- 0.32917 0.33125 0.34226 0.34448 0.34457 Eigenvalues --- 0.34551 0.34658 0.34754 0.34827 0.35342 Eigenvalues --- 0.35351 0.35357 0.35461 0.35471 0.35535 Eigenvalues --- 0.35698 0.35901 0.35952 0.36068 0.36210 Eigenvalues --- 0.37003 0.41261 0.41761 0.42468 0.42815 Eigenvalues --- 0.43374 0.44685 0.44821 0.45355 0.46105 Eigenvalues --- 0.46463 0.46996 0.47156 0.47451 0.47673 Eigenvalues --- 0.48156 0.49108 0.49651 0.51351 0.52354 Eigenvalues --- 0.53208 0.53716 0.54883 0.56267 0.60604 Eigenvalues --- 0.64819 0.67320 1.26608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.28820984D-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: 0.36654 0.63346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 0.00000 2.04289 R40 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 0.00000 -0.00000 0.00000 -0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 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D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D119 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.355101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621705 2 9 0 -3.554166 -0.958771 1.771967 3 9 0 -6.963782 -0.889616 -1.441933 4 8 0 -0.771347 0.245917 -1.229450 5 7 0 -2.101969 1.983028 0.745704 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827009 2.687796 -0.372875 8 7 0 -3.686371 3.488528 0.624287 9 7 0 8.584636 0.992321 -1.721472 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349060 0.787611 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391405 -2.121649 21 6 0 -3.218926 2.462673 1.314816 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398375 26 6 0 5.127241 -0.656752 1.224538 27 6 0 3.959578 -0.086117 -0.813457 28 6 0 6.326038 -0.253755 0.657976 29 6 0 5.153747 0.318108 -1.390298 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579642 0.653813 -1.243928 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048736 1.149660 34 1 0 -1.717346 0.385036 1.985322 35 1 0 -0.124129 -2.144599 -1.658517 36 1 0 -1.791734 -2.677200 -1.356494 37 1 0 -0.434534 -3.527912 -0.590885 38 1 0 -0.965737 1.199986 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104448 -0.247459 -3.140512 42 1 0 -3.640791 2.041824 2.216529 43 1 0 3.077526 -1.238511 3.243618 44 1 0 -2.874536 4.321618 -1.181323 45 1 0 5.129661 -1.051938 2.235729 46 1 0 3.029800 -0.028384 -1.369661 47 1 0 7.251789 -0.321620 1.220392 48 1 0 5.173440 0.698091 -2.406825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594901 5.846267 4.737957 2.188973 9 N 9.349291 12.781291 15.664391 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021851 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710979 27 C 4.964233 7.993891 10.970889 4.760772 6.592018 28 C 6.083332 9.967770 13.469716 7.361040 8.720218 29 C 6.283835 9.351902 12.177675 5.927716 7.744668 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188650 11.647219 14.626434 8.360957 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965184 7.982962 46 H 4.883531 7.354186 10.030884 3.813610 5.903864 47 H 6.790837 10.838766 14.473876 8.408004 9.645182 48 H 7.106843 9.817260 12.278599 6.077101 8.032502 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179293 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778789 4.599147 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414440 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038001 26 C 3.732184 7.880313 9.758248 4.832391 6.767387 27 C 2.822390 6.432208 8.561877 4.835151 5.497383 28 C 4.866613 8.728548 10.688973 3.509380 7.856294 29 C 4.206437 7.441877 9.605092 3.512157 6.788266 30 C 5.059975 8.535945 10.622203 2.592457 7.869072 31 C 6.455178 9.663380 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045061 9.256718 2.813202 36 H 4.037639 5.454534 6.747544 11.012160 2.760225 37 H 3.260155 6.373504 7.828252 10.151659 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886830 3.901785 43 H 3.356844 7.249095 8.657719 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873143 45 H 4.091337 8.317794 10.046642 5.636957 7.075448 46 H 2.442581 5.653301 7.839098 5.658782 4.695876 47 H 5.834821 9.696374 11.598100 3.486759 8.845926 48 H 4.840883 7.556598 9.770897 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721818 27 C 5.188902 5.691313 6.947882 5.362857 4.108235 28 C 7.339020 7.754981 9.366534 7.651551 5.968499 29 C 6.549916 6.958972 8.211050 6.628844 5.493888 30 C 7.514188 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339371 6.839639 8.562706 6.878862 4.850323 46 H 4.528524 5.065632 6.081791 4.610921 3.695189 47 H 8.283087 8.673899 10.361681 8.623995 6.869060 48 H 7.013775 7.379126 8.447627 6.965337 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064412 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242452 6.469279 2.659850 8.498600 7.836127 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231828 7.962366 0.000000 26 C 8.910526 3.036308 11.050022 1.402751 9.138044 27 C 7.909286 3.766185 9.655549 1.402996 7.705305 28 C 9.945690 4.417375 12.136947 2.424393 9.959417 29 C 9.056404 4.950160 10.877014 2.424381 8.658296 30 C 10.014961 5.216379 12.062682 2.800118 9.744620 31 C 11.244030 6.622182 13.321774 4.229539 10.822227 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445234 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703481 5.955919 5.380500 7.494788 38 H 3.677341 5.577221 5.089499 5.509244 3.140626 39 H 4.578567 7.200832 3.377344 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799566 8.189709 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473987 5.779870 8.548411 1.081036 45 H 9.104916 2.747010 11.315088 2.163252 9.557784 46 H 7.242815 4.021113 8.730737 2.146168 6.928765 47 H 10.834993 5.085873 13.139142 3.409993 10.907935 48 H 9.348592 5.891264 11.011171 3.410030 8.717557 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683128 4.819728 6.764285 6.054495 6.927089 34 H 6.965091 6.346859 8.177159 7.655796 8.485122 35 H 6.172729 4.650606 7.109577 5.830338 6.966608 36 H 7.656119 6.331366 8.708008 7.563909 8.671661 37 H 6.517106 5.586028 7.614794 6.830799 7.755654 38 H 6.852662 5.113921 7.689456 6.183321 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227391 8.454263 10.345842 9.660450 10.545996 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726292 8.140550 10.438755 8.973577 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823682 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580337 5.216322 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848547 5.916272 7.000651 6.630337 46 H 4.602419 5.546948 4.307088 5.827712 3.809078 47 H 2.670549 8.961737 7.668975 9.029389 8.124995 48 H 2.672844 8.031248 6.531323 8.177524 6.058472 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241198 3.660988 4.503365 6.693395 45 H 7.965630 6.714199 7.399040 9.219554 11.192505 46 H 5.501236 4.985459 4.180633 5.836431 9.387940 47 H 9.694040 8.522946 8.729788 10.630682 13.272387 48 H 7.810854 7.253007 6.257827 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300139 2.293886 10.228319 0.000000 46 H 8.327659 7.851325 4.769594 7.336155 4.296035 47 H 13.103419 11.190463 4.728489 11.396067 2.463270 48 H 10.347335 10.043490 6.330150 8.910764 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837115967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293507045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3369 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2819 2624. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000121 -0.000000583 -0.000000352 2 9 0.000000097 -0.000000037 0.000000174 3 9 -0.000000216 0.000000870 0.000000500 4 8 -0.000000082 0.000000285 0.000000143 5 7 0.000000181 0.000000049 0.000000646 6 7 -0.000000147 -0.000000219 -0.000000353 7 7 0.000000255 0.000000218 0.000000674 8 7 0.000000373 0.000000148 0.000001091 9 7 -0.000000125 -0.000000460 -0.000000586 10 6 -0.000000049 0.000000139 0.000000103 11 6 -0.000000107 -0.000000001 -0.000000222 12 6 0.000000160 -0.000000108 0.000000270 13 6 -0.000000078 0.000000340 0.000000205 14 6 -0.000000290 0.000000241 -0.000000402 15 6 0.000000067 -0.000000192 -0.000000360 16 6 0.000000014 0.000000248 0.000000215 17 6 -0.000000164 0.000000622 0.000000316 18 6 -0.000000046 -0.000000460 -0.000000468 19 6 -0.000000061 0.000000410 0.000000340 20 6 -0.000000215 0.000000809 0.000000385 21 6 0.000000362 0.000000019 0.000000765 22 6 0.000000126 -0.000000692 -0.000000363 23 6 -0.000000152 0.000000699 0.000000410 24 6 0.000000089 -0.000000454 -0.000000416 25 6 0.000000291 0.000000313 0.000000923 26 6 0.000000118 -0.000000683 -0.000000576 27 6 -0.000000122 -0.000000205 -0.000000428 28 6 0.000000014 -0.000000678 -0.000000653 29 6 -0.000000020 -0.000000197 -0.000000428 30 6 -0.000000008 -0.000000446 -0.000000525 31 6 0.000000001 -0.000000415 -0.000000612 32 1 -0.000000069 -0.000000082 -0.000000218 33 1 0.000000234 -0.000000198 0.000000240 34 1 0.000000237 -0.000000237 0.000000248 35 1 -0.000000343 0.000000307 -0.000000372 36 1 -0.000000347 0.000000402 -0.000000323 37 1 -0.000000354 0.000000143 -0.000000620 38 1 -0.000000003 0.000000324 0.000000328 39 1 -0.000000233 0.000000702 0.000000274 40 1 -0.000000004 0.000000328 0.000000354 41 1 -0.000000311 0.000001031 0.000000447 42 1 0.000000414 -0.000000099 0.000000716 43 1 0.000000215 -0.000000893 -0.000000516 44 1 0.000000275 0.000000474 0.000001097 45 1 0.000000121 -0.000000877 -0.000000688 46 1 -0.000000144 -0.000000022 -0.000000288 47 1 0.000000092 -0.000000874 -0.000000734 48 1 -0.000000167 -0.000000008 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 87 DE= 1.09D-11 DEPred=-3.36D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00335 0.00368 0.00543 0.00581 Eigenvalues --- 0.00862 0.01002 0.01322 0.01438 0.01514 Eigenvalues --- 0.01815 0.01877 0.01901 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02489 0.02508 0.02644 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05087 0.05426 0.05623 Eigenvalues --- 0.05674 0.05708 0.05982 0.06446 0.06647 Eigenvalues --- 0.07349 0.07987 0.08302 0.09242 0.12530 Eigenvalues --- 0.14654 0.15323 0.15799 0.15943 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16026 0.16083 0.16168 0.16793 0.17125 Eigenvalues --- 0.17425 0.19498 0.20492 0.22017 0.22262 Eigenvalues --- 0.22657 0.22800 0.23380 0.23877 0.24098 Eigenvalues --- 0.24554 0.24610 0.24805 0.24998 0.25125 Eigenvalues --- 0.25134 0.25343 0.25864 0.26314 0.27645 Eigenvalues --- 0.27735 0.28905 0.29680 0.30777 0.31735 Eigenvalues --- 0.32917 0.33116 0.34227 0.34448 0.34456 Eigenvalues --- 0.34550 0.34661 0.34755 0.34828 0.35342 Eigenvalues --- 0.35350 0.35354 0.35460 0.35471 0.35535 Eigenvalues --- 0.35697 0.35901 0.35953 0.36070 0.36210 Eigenvalues --- 0.37003 0.41251 0.41746 0.42465 0.42818 Eigenvalues --- 0.43392 0.44727 0.44834 0.45355 0.46093 Eigenvalues --- 0.46463 0.47007 0.47173 0.47460 0.47673 Eigenvalues --- 0.48160 0.49117 0.49650 0.51396 0.52365 Eigenvalues --- 0.53238 0.53723 0.54891 0.56277 0.60617 Eigenvalues --- 0.64813 0.67327 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.66972556D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84232 0.15768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.315000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621705 2 9 0 -3.554166 -0.958773 1.771965 3 9 0 -6.963782 -0.889615 -1.441935 4 8 0 -0.771346 0.245919 -1.229449 5 7 0 -2.101970 1.983027 0.745707 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372872 8 7 0 -3.686372 3.488527 0.624292 9 7 0 8.584637 0.992317 -1.721474 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787611 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906791 15 6 0 0.480110 -1.430932 0.907696 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423572 -0.236789 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187750 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218927 2.462672 1.314820 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398370 26 6 0 5.127240 -0.656742 1.224541 27 6 0 3.959580 -0.086127 -0.813461 28 6 0 6.326037 -0.253746 0.657979 29 6 0 5.153749 0.318097 -1.390302 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653810 -1.243930 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293428 1.048736 1.149663 34 1 0 -1.717347 0.385034 1.985323 35 1 0 -0.124128 -2.144597 -1.658518 36 1 0 -1.791734 -2.677198 -1.356496 37 1 0 -0.434533 -3.527911 -0.590888 38 1 0 -0.965737 1.199988 -1.302737 39 1 0 -2.690566 0.027781 -2.526458 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104447 -0.247456 -3.140513 42 1 0 -3.640792 2.041821 2.216532 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874537 4.321619 -1.181317 45 1 0 5.129659 -1.051920 2.235735 46 1 0 3.029803 -0.028401 -1.369667 47 1 0 7.251787 -0.321604 1.220398 48 1 0 5.173443 0.698072 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402099 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990880 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554350 25 C 7.021850 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710976 27 C 4.964234 7.993893 10.970889 4.760774 6.592025 28 C 6.083332 9.967770 13.469716 7.361039 8.720215 29 C 6.283835 9.351904 12.177676 5.927718 7.744675 30 C 6.763165 10.262518 13.379633 7.139474 8.738388 31 C 8.188651 11.647220 14.626434 8.360957 9.972918 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513476 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034586 5.746300 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965182 7.982954 46 H 4.883532 7.354189 10.030885 3.813614 5.903876 47 H 6.790837 10.838765 14.473875 8.408002 9.645177 48 H 7.106843 9.817263 12.278600 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634651 12.740147 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005867 5.362143 6.863084 10.066798 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831147 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778789 4.599147 4.873438 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504231 22 C 2.313607 6.414439 7.919994 7.772183 4.748264 23 C 7.356620 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672724 8.631300 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754734 4.038001 26 C 3.732185 7.880309 9.758244 4.832391 6.767386 27 C 2.822389 6.432216 8.561885 4.835151 5.497385 28 C 4.866613 8.728546 10.688970 3.509380 7.856294 29 C 4.206436 7.441885 9.605101 3.512157 6.788268 30 C 5.059975 8.535948 10.622205 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953558 2.712289 4.211967 9.330951 2.162198 34 H 3.973513 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282493 7.045061 9.256716 2.813202 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260154 6.373504 7.828252 10.151657 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569076 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490196 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886834 3.901786 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130105 2.102444 2.147869 11.945237 4.873143 45 H 4.091338 8.317786 10.046632 5.636957 7.075446 46 H 2.442579 5.653315 7.839112 5.658782 4.695880 47 H 5.834822 9.696369 11.598093 3.486759 8.845924 48 H 4.840882 7.556610 9.770910 3.491782 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151218 6.637894 8.276402 6.579993 4.721819 27 C 5.188901 5.691318 6.947884 5.362853 4.108235 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549916 6.958978 8.211052 6.628840 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339372 6.839634 8.562705 6.878867 4.850324 46 H 4.528522 5.065642 6.081794 4.610914 3.695188 47 H 8.283087 8.673895 10.361680 8.623998 6.869061 48 H 7.013774 7.379134 8.447629 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802415 4.128209 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843686 4.267622 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581052 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064412 3.955762 5.098711 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233679 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836128 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962367 0.000000 26 C 8.910522 3.036307 11.050022 1.402751 9.138039 27 C 7.909293 3.766186 9.655550 1.402996 7.705313 28 C 9.945688 4.417375 12.136947 2.424393 9.959414 29 C 9.056411 4.950161 10.877014 2.424381 8.658305 30 C 10.014964 5.216379 12.062682 2.800119 9.744622 31 C 11.244033 6.622182 13.321775 4.229539 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568852 3.887184 34 H 2.649698 4.450335 5.155369 5.915381 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445235 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089498 5.509244 3.140626 39 H 4.578567 7.200832 3.377343 7.303192 4.142001 40 H 4.608506 8.508620 2.163202 9.947131 5.903386 41 H 5.545265 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799567 8.189710 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779870 8.548412 1.081036 45 H 9.104907 2.747009 11.315088 2.163252 9.557776 46 H 7.242827 4.021114 8.730739 2.146168 6.928780 47 H 10.834988 5.085873 13.139141 3.409993 10.907929 48 H 9.348604 5.891265 11.011172 3.410030 8.717571 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683125 4.819735 6.764283 6.054502 6.927091 34 H 6.965089 6.346865 8.177158 7.655801 8.485124 35 H 6.172731 4.650601 7.109578 5.830334 6.966607 36 H 7.656121 6.331362 8.708009 7.563905 8.671660 37 H 6.517109 5.586023 7.614797 6.830793 7.755653 38 H 6.852660 5.113925 7.689454 6.183325 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227388 8.454270 10.345840 9.660457 10.545999 43 H 2.935381 4.308817 4.267097 5.311022 5.297216 44 H 9.726288 8.140559 10.438752 8.973586 10.097072 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823685 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580336 5.216321 5.924738 44 H 11.079107 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848549 5.916264 7.000646 6.630342 46 H 4.602419 5.546946 4.307100 5.827721 3.809069 47 H 2.670549 8.961737 7.668970 9.029386 8.124998 48 H 2.672845 8.031247 6.531333 8.177531 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965635 6.714207 7.399035 9.219553 11.192504 46 H 5.501229 4.985449 4.180641 5.836432 9.387942 47 H 9.694043 8.522951 8.729785 10.630681 13.272386 48 H 7.810848 7.252998 6.257833 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300130 2.293883 10.228310 0.000000 46 H 8.327659 7.851337 4.769596 7.336170 4.296035 47 H 13.103418 11.190458 4.728488 11.396060 2.463270 48 H 10.347335 10.043501 6.330152 8.910778 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836642280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293033396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000000568 -0.000000360 2 9 0.000000101 -0.000000037 0.000000179 3 9 -0.000000205 0.000000870 0.000000501 4 8 -0.000000081 0.000000289 0.000000132 5 7 0.000000246 0.000000028 0.000000614 6 7 -0.000000060 -0.000000208 -0.000000323 7 7 0.000000227 0.000000226 0.000000683 8 7 0.000000369 0.000000182 0.000001045 9 7 -0.000000092 -0.000000444 -0.000000602 10 6 -0.000000037 0.000000153 0.000000116 11 6 -0.000000092 -0.000000010 -0.000000216 12 6 0.000000175 -0.000000107 0.000000273 13 6 -0.000000061 0.000000337 0.000000229 14 6 -0.000000303 0.000000244 -0.000000394 15 6 -0.000000014 -0.000000215 -0.000000328 16 6 -0.000000005 0.000000242 0.000000227 17 6 -0.000000180 0.000000623 0.000000284 18 6 0.000000030 -0.000000447 -0.000000431 19 6 -0.000000069 0.000000413 0.000000323 20 6 -0.000000225 0.000000806 0.000000384 21 6 0.000000345 0.000000037 0.000000760 22 6 0.000000129 -0.000000676 -0.000000467 23 6 -0.000000153 0.000000698 0.000000424 24 6 0.000000026 -0.000000456 -0.000000453 25 6 0.000000293 0.000000294 0.000000950 26 6 0.000000027 -0.000000704 -0.000000607 27 6 -0.000000100 -0.000000210 -0.000000345 28 6 0.000000031 -0.000000734 -0.000000554 29 6 -0.000000180 -0.000000188 -0.000000462 30 6 -0.000000081 -0.000000460 -0.000000513 31 6 0.000000127 -0.000000378 -0.000000669 32 1 -0.000000070 -0.000000083 -0.000000220 33 1 0.000000215 -0.000000201 0.000000236 34 1 0.000000235 -0.000000236 0.000000252 35 1 -0.000000334 0.000000312 -0.000000383 36 1 -0.000000353 0.000000399 -0.000000328 37 1 -0.000000350 0.000000136 -0.000000620 38 1 -0.000000005 0.000000322 0.000000331 39 1 -0.000000226 0.000000704 0.000000268 40 1 0.000000001 0.000000331 0.000000353 41 1 -0.000000307 0.000001030 0.000000448 42 1 0.000000403 -0.000000114 0.000000744 43 1 0.000000212 -0.000000894 -0.000000522 44 1 0.000000273 0.000000464 0.000001107 45 1 0.000000139 -0.000000895 -0.000000683 46 1 -0.000000116 -0.000000004 -0.000000283 47 1 0.000000130 -0.000000885 -0.000000736 48 1 -0.000000147 0.000000015 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000020 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 88 DE= 2.50D-11 DEPred=-1.32D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00322 0.00365 0.00543 0.00568 Eigenvalues --- 0.00855 0.01001 0.01305 0.01440 0.01514 Eigenvalues --- 0.01816 0.01875 0.01902 0.02046 0.02061 Eigenvalues --- 0.02122 0.02132 0.02162 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02265 0.02425 Eigenvalues --- 0.02488 0.02508 0.02645 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05089 0.05429 0.05622 Eigenvalues --- 0.05675 0.05708 0.05979 0.06438 0.06636 Eigenvalues --- 0.07350 0.07978 0.08297 0.09240 0.12522 Eigenvalues --- 0.14650 0.15337 0.15786 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16025 0.16082 0.16169 0.16783 0.17125 Eigenvalues --- 0.17431 0.19507 0.20491 0.22008 0.22246 Eigenvalues --- 0.22646 0.22774 0.23372 0.23880 0.24088 Eigenvalues --- 0.24559 0.24624 0.24809 0.24997 0.25113 Eigenvalues --- 0.25140 0.25339 0.25862 0.26314 0.27642 Eigenvalues --- 0.27725 0.28905 0.29679 0.30774 0.31730 Eigenvalues --- 0.32926 0.33125 0.34227 0.34448 0.34455 Eigenvalues --- 0.34553 0.34658 0.34753 0.34829 0.35342 Eigenvalues --- 0.35348 0.35355 0.35460 0.35473 0.35535 Eigenvalues --- 0.35701 0.35900 0.35953 0.36061 0.36213 Eigenvalues --- 0.37006 0.41237 0.41744 0.42460 0.42816 Eigenvalues --- 0.43392 0.44707 0.44827 0.45362 0.46088 Eigenvalues --- 0.46465 0.47011 0.47179 0.47465 0.47670 Eigenvalues --- 0.48169 0.49103 0.49652 0.51383 0.52342 Eigenvalues --- 0.53222 0.53718 0.54887 0.56269 0.60619 Eigenvalues --- 0.64824 0.67348 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.93693030D-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= 1.69970576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 0.00000 0.00000 1.24069 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 D64 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 -2.23422 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01385 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95724 0.00000 0.00000 0.00003 0.00003 -2.95721 D90 0.18734 0.00000 0.00000 0.00003 0.00003 0.18737 D91 0.20194 0.00000 0.00000 0.00004 0.00004 0.20197 D92 -2.93667 0.00000 0.00000 0.00004 0.00004 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.762022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958765 1.771969 3 9 0 -6.963782 -0.889620 -1.441931 4 8 0 -0.771347 0.245914 -1.229451 5 7 0 -2.101969 1.983030 0.745699 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372882 8 7 0 -3.686373 3.488527 0.624275 9 7 0 8.584636 0.992326 -1.721469 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548625 -0.906783 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391412 -2.121648 21 6 0 -3.218927 2.462675 1.314808 22 6 0 2.395879 -1.261425 2.404873 23 6 0 -5.668769 -0.737683 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579434 -0.398386 26 6 0 5.127245 -0.656779 1.224528 27 6 0 3.959574 -0.086090 -0.813447 28 6 0 6.326042 -0.253781 0.657967 29 6 0 5.153743 0.318136 -1.390287 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579642 0.653816 -1.243926 32 1 0 -1.545338 -2.022940 1.050773 33 1 0 -0.293427 1.048739 1.149657 34 1 0 -1.717345 0.385041 1.985321 35 1 0 -0.124130 -2.144603 -1.658512 36 1 0 -1.791735 -2.677204 -1.356488 37 1 0 -0.434534 -3.527914 -0.590877 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690566 0.027770 -2.526459 40 1 0 -5.988685 -1.203345 0.958387 41 1 0 -5.104448 -0.247469 -3.140511 42 1 0 -3.640793 2.041827 2.216521 43 1 0 3.077527 -1.238503 3.243619 44 1 0 -2.874537 4.321613 -1.181336 45 1 0 5.129668 -1.051990 2.235710 46 1 0 3.029793 -0.028337 -1.369643 47 1 0 7.251797 -0.321667 1.220376 48 1 0 5.173433 0.698141 -2.406807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998685 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881577 4.569558 6.350371 2.794802 1.350379 8 N 7.089615 4.594897 5.846263 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468087 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021852 5.085915 6.193114 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452151 7.710993 27 C 4.964232 7.993886 10.970887 4.760766 6.592003 28 C 6.083331 9.967773 13.469717 7.361044 8.720229 29 C 6.283834 9.351898 12.177674 5.927712 7.744653 30 C 6.763164 10.262517 13.379633 7.139473 8.738384 31 C 8.188650 11.647218 14.626434 8.360957 9.972913 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271466 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170052 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893431 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034581 5.746295 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591287 44 H 7.968118 6.088209 6.629238 4.586616 3.127186 45 H 4.444326 8.696707 12.641319 6.965190 7.982985 46 H 4.883530 7.354178 10.030881 3.813598 5.903834 47 H 6.790837 10.838771 14.473878 8.408010 9.645200 48 H 7.106841 9.817254 12.278597 6.077094 8.032478 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740142 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119676 11.709762 1.531702 14 C 3.005867 5.362143 6.863081 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269159 12.831146 2.571201 17 C 5.436372 3.613945 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860035 4.371308 19 C 6.824709 5.032819 4.720263 14.123172 3.861224 20 C 6.778789 4.599148 4.873434 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504230 22 C 2.313608 6.414441 7.919998 7.772181 4.748264 23 C 7.356620 5.202485 4.986712 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754728 4.038000 26 C 3.732182 7.880327 9.758265 4.832391 6.767391 27 C 2.822393 6.432191 8.561860 4.835151 5.497378 28 C 4.866612 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441860 9.605076 3.512157 6.788262 30 C 5.059976 8.535943 10.622202 2.592457 7.869072 31 C 6.455178 9.663377 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330946 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282492 7.045058 9.256722 2.813202 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260154 6.373504 7.828250 10.151662 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929021 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236977 14.979462 4.725561 41 H 7.516982 5.197803 5.490193 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901784 43 H 3.356844 7.249095 8.657720 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873142 45 H 4.091333 8.317818 10.046671 5.636958 7.075453 46 H 2.442586 5.653268 7.839065 5.658782 4.695866 47 H 5.834819 9.696393 11.598124 3.486759 8.845931 48 H 4.840887 7.556570 9.770868 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637906 8.276405 6.579982 4.721817 27 C 5.188904 5.691300 6.947879 5.362868 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968497 29 C 6.549919 6.958961 8.211047 6.628853 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235150 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339366 6.839657 8.562710 6.878846 4.850319 46 H 4.528528 5.065609 6.081784 4.610941 3.695192 47 H 8.283084 8.673912 10.361685 8.623985 6.869059 48 H 7.013779 7.379109 8.447623 6.965353 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105997 6.802417 4.128205 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257721 5.179113 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026732 7.446674 2.476205 9.327942 8.824137 28 C 10.272511 10.047957 3.777795 11.631091 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914798 4.173434 4.657470 4.199276 5.170902 35 H 4.579857 3.813004 4.066253 5.604464 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598906 7.064413 3.955756 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629229 7.980421 5.938689 5.163159 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242446 6.469274 2.659850 8.498594 7.836124 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231826 7.962367 0.000000 26 C 8.910541 3.036309 11.050024 1.402751 9.138060 27 C 7.909270 3.766183 9.655547 1.402996 7.705287 28 C 9.945703 4.417375 12.136949 2.424392 9.959431 29 C 9.056389 4.950157 10.877012 2.424381 8.658279 30 C 10.014960 5.216377 12.062682 2.800118 9.744618 31 C 11.244029 6.622180 13.321775 4.229539 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155370 5.915380 4.131559 35 H 6.296461 4.862258 5.744741 4.853031 6.445233 36 H 5.965823 5.804169 4.341031 6.371067 6.410204 37 H 6.875437 4.703481 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200832 3.377343 7.303193 4.142000 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189711 3.146438 43 H 7.554096 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473989 5.779868 8.548412 1.081036 45 H 9.104942 2.747013 11.315089 2.163251 9.557812 46 H 7.242785 4.021110 8.730733 2.146168 6.928730 47 H 10.835015 5.085874 13.139144 3.409993 10.907958 48 H 9.348567 5.891261 11.011168 3.410030 8.717527 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683140 4.819713 6.764295 6.054481 6.927087 34 H 6.965100 6.346848 8.177165 7.655785 8.485120 35 H 6.172721 4.650618 7.109571 5.830349 6.966611 36 H 7.656112 6.331375 8.708002 7.563918 8.671663 37 H 6.517093 5.586043 7.614785 6.830812 7.755656 38 H 6.852670 5.113910 7.689463 6.183311 7.402094 39 H 8.698085 6.868168 9.566559 7.931480 9.229651 40 H 11.132541 10.166391 12.354935 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227406 8.454249 10.345855 9.660436 10.545995 43 H 2.935383 4.308811 4.267098 5.311015 5.297212 44 H 9.726309 8.140532 10.438770 8.973559 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870787 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823681 4.719346 3.650929 2.549127 6.701418 43 H 6.632343 5.176370 4.580337 5.216322 5.924738 44 H 11.079102 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916294 7.000667 6.630322 46 H 4.602419 5.546952 4.307059 5.827692 3.809102 47 H 2.670549 8.961734 7.668990 9.029401 8.124985 48 H 2.672845 8.031252 6.531302 8.177508 6.058490 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239773 4.198409 43 H 6.851318 5.681491 6.554662 8.256401 9.349852 44 H 7.084248 8.241197 3.660988 4.503364 6.693392 45 H 7.965615 6.714175 7.399053 9.219555 11.192508 46 H 5.501254 4.985486 4.180610 5.836427 9.387935 47 H 9.694031 8.522930 8.729799 10.630685 13.272391 48 H 7.810869 7.253029 6.257811 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588276 9.300165 2.293894 10.228348 0.000000 46 H 8.327657 7.851298 4.769588 7.336119 4.296035 47 H 13.103420 11.190484 4.728491 11.396091 2.463271 48 H 10.347334 10.043467 6.330144 8.910732 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838531763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294922582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000000599 -0.000000410 2 9 0.000000092 -0.000000044 0.000000157 3 9 -0.000000177 0.000000876 0.000000511 4 8 -0.000000071 0.000000282 0.000000125 5 7 0.000000298 -0.000000020 0.000000547 6 7 -0.000000027 -0.000000155 -0.000000330 7 7 0.000000177 0.000000236 0.000000679 8 7 0.000000408 0.000000216 0.000000958 9 7 0.000000016 -0.000000402 -0.000000652 10 6 0.000000023 0.000000132 0.000000105 11 6 -0.000000115 0.000000060 -0.000000186 12 6 0.000000216 -0.000000088 0.000000307 13 6 -0.000000061 0.000000339 0.000000218 14 6 -0.000000287 0.000000198 -0.000000398 15 6 -0.000000098 -0.000000264 -0.000000277 16 6 -0.000000054 0.000000227 0.000000272 17 6 -0.000000207 0.000000630 0.000000255 18 6 0.000000106 -0.000000455 -0.000000395 19 6 -0.000000037 0.000000417 0.000000332 20 6 -0.000000238 0.000000805 0.000000406 21 6 0.000000329 0.000000047 0.000000811 22 6 0.000000119 -0.000000664 -0.000000501 23 6 -0.000000174 0.000000695 0.000000389 24 6 -0.000000056 -0.000000441 -0.000000529 25 6 0.000000254 0.000000329 0.000001005 26 6 0.000000088 -0.000000678 -0.000000606 27 6 -0.000000000 -0.000000199 -0.000000404 28 6 0.000000097 -0.000000625 -0.000000753 29 6 0.000000006 -0.000000226 -0.000000329 30 6 0.000000033 -0.000000403 -0.000000627 31 6 -0.000000367 -0.000000558 -0.000000426 32 1 -0.000000059 -0.000000062 -0.000000236 33 1 0.000000203 -0.000000214 0.000000243 34 1 0.000000224 -0.000000250 0.000000248 35 1 -0.000000327 0.000000320 -0.000000392 36 1 -0.000000354 0.000000405 -0.000000327 37 1 -0.000000357 0.000000140 -0.000000613 38 1 -0.000000018 0.000000325 0.000000336 39 1 -0.000000214 0.000000706 0.000000275 40 1 -0.000000001 0.000000329 0.000000346 41 1 -0.000000306 0.000001032 0.000000454 42 1 0.000000387 -0.000000133 0.000000769 43 1 0.000000209 -0.000000901 -0.000000508 44 1 0.000000288 0.000000449 0.000001114 45 1 0.000000130 -0.000000860 -0.000000648 46 1 -0.000000106 -0.000000042 -0.000000275 47 1 0.000000063 -0.000000860 -0.000000734 48 1 -0.000000165 -0.000000050 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000415 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 0.000000038 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 DE= -3.96D-11 DEPred=-4.76D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00345 0.00375 0.00545 0.00580 Eigenvalues --- 0.00861 0.01002 0.01327 0.01443 0.01514 Eigenvalues --- 0.01816 0.01877 0.01901 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02424 Eigenvalues --- 0.02491 0.02508 0.02650 0.02799 0.03974 Eigenvalues --- 0.04239 0.04878 0.05098 0.05430 0.05624 Eigenvalues --- 0.05675 0.05709 0.05986 0.06451 0.06657 Eigenvalues --- 0.07353 0.07985 0.08307 0.09241 0.12539 Eigenvalues --- 0.14655 0.15390 0.15804 0.15942 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16026 0.16083 0.16168 0.16795 0.17129 Eigenvalues --- 0.17436 0.19503 0.20526 0.22026 0.22269 Eigenvalues --- 0.22681 0.22819 0.23382 0.23885 0.24102 Eigenvalues --- 0.24558 0.24622 0.24808 0.24997 0.25120 Eigenvalues --- 0.25138 0.25343 0.25866 0.26312 0.27646 Eigenvalues --- 0.27739 0.28913 0.29681 0.30781 0.31731 Eigenvalues --- 0.32938 0.33139 0.34230 0.34449 0.34456 Eigenvalues --- 0.34554 0.34664 0.34758 0.34829 0.35341 Eigenvalues --- 0.35351 0.35360 0.35460 0.35474 0.35535 Eigenvalues --- 0.35702 0.35901 0.35950 0.36076 0.36218 Eigenvalues --- 0.37012 0.41283 0.41762 0.42494 0.42813 Eigenvalues --- 0.43392 0.44756 0.44839 0.45363 0.46130 Eigenvalues --- 0.46466 0.47010 0.47187 0.47463 0.47669 Eigenvalues --- 0.48168 0.49126 0.49651 0.51449 0.52371 Eigenvalues --- 0.53246 0.53726 0.54912 0.56285 0.60640 Eigenvalues --- 0.64885 0.67372 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.64571347D-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: 0.33218 0.66782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 -0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 -0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 -0.00000 -0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04545 0.00000 -0.00000 0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 -0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 -0.00000 0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 0.00000 2.14054 A56 2.21419 0.00000 -0.00000 0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 0.00000 2.25042 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 0.00000 2.08642 A62 2.12734 0.00000 -0.00000 0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A66 2.00580 0.00000 -0.00000 0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 -0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 -0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.111813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621706 2 9 0 -3.554166 -0.958771 1.771967 3 9 0 -6.963782 -0.889616 -1.441933 4 8 0 -0.771347 0.245917 -1.229450 5 7 0 -2.101969 1.983028 0.745704 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827009 2.687797 -0.372876 8 7 0 -3.686372 3.488527 0.624286 9 7 0 8.584637 0.992321 -1.721472 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349060 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906789 15 6 0 0.480110 -1.430931 0.907698 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423573 -0.236791 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391406 -2.121649 21 6 0 -3.218927 2.462673 1.314816 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737681 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579436 -0.398376 26 6 0 5.127242 -0.656755 1.224537 27 6 0 3.959578 -0.086115 -0.813456 28 6 0 6.326038 -0.253758 0.657975 29 6 0 5.153747 0.318111 -1.390297 30 6 0 6.345017 0.238212 -0.655520 31 6 0 7.579642 0.653813 -1.243928 32 1 0 -1.545338 -2.022942 1.050768 33 1 0 -0.293427 1.048737 1.149660 34 1 0 -1.717346 0.385036 1.985322 35 1 0 -0.124129 -2.144599 -1.658517 36 1 0 -1.791734 -2.677200 -1.356493 37 1 0 -0.434534 -3.527912 -0.590885 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104448 -0.247460 -3.140512 42 1 0 -3.640792 2.041824 2.216528 43 1 0 3.077526 -1.238509 3.243619 44 1 0 -2.874536 4.321617 -1.181324 45 1 0 5.129662 -1.051944 2.235727 46 1 0 3.029800 -0.028379 -1.369659 47 1 0 7.251790 -0.321625 1.220391 48 1 0 5.173439 0.698095 -2.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781291 15.664392 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554350 25 C 7.021851 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710981 27 C 4.964233 7.993890 10.970889 4.760771 6.592017 28 C 6.083332 9.967770 13.469717 7.361041 8.720219 29 C 6.283835 9.351902 12.177675 5.927716 7.744667 30 C 6.763165 10.262517 13.379633 7.139473 8.738386 31 C 8.188650 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034585 5.746298 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696702 12.641318 6.965185 7.982964 46 H 4.883531 7.354185 10.030884 3.813609 5.903861 47 H 6.790837 10.838767 14.473876 8.408005 9.645184 48 H 7.106843 9.817259 12.278599 6.077101 8.032500 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740144 0.000000 10 C 3.179293 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119678 11.709762 1.531703 14 C 3.005867 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269162 12.831146 2.571201 17 C 5.436372 3.613944 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123172 3.861225 20 C 6.778789 4.599147 4.873437 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276200 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754731 4.038001 26 C 3.732184 7.880315 9.758250 4.832391 6.767388 27 C 2.822391 6.432207 8.561876 4.835151 5.497383 28 C 4.866613 8.728550 10.688975 3.509380 7.856295 29 C 4.206437 7.441876 9.605091 3.512157 6.788266 30 C 5.059975 8.535945 10.622203 2.592457 7.869072 31 C 6.455178 9.663380 11.766431 1.163035 9.183523 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045060 9.256718 2.813202 36 H 4.037639 5.454534 6.747543 11.012160 2.760225 37 H 3.260154 6.373504 7.828251 10.151659 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979463 4.725561 41 H 7.516983 5.197802 5.490195 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886831 3.901785 43 H 3.356844 7.249095 8.657718 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945234 4.873143 45 H 4.091337 8.317797 10.046645 5.636958 7.075448 46 H 2.442582 5.653299 7.839095 5.658782 4.695875 47 H 5.834821 9.696376 11.598103 3.486759 8.845927 48 H 4.840884 7.556596 9.770895 3.491782 7.107907 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579989 4.721818 27 C 5.188902 5.691312 6.947882 5.362858 4.108236 28 C 7.339020 7.754982 9.366535 7.651551 5.968498 29 C 6.549917 6.958972 8.211050 6.628845 5.493888 30 C 7.514188 7.898432 9.341687 7.676711 6.294983 31 C 8.887422 9.217870 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839641 8.562707 6.878860 4.850322 46 H 4.528524 5.065630 6.081791 4.610923 3.695189 47 H 8.283086 8.673900 10.361681 8.623994 6.869060 48 H 7.013775 7.379125 8.447627 6.965339 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750253 26 C 9.090146 9.070490 2.508881 10.458049 10.443118 27 C 8.026735 7.446676 2.476205 9.327945 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064412 3.955760 5.098709 43 H 7.547694 8.272066 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242452 6.469279 2.659850 8.498599 7.836127 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665545 8.670944 4.626316 10.889431 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962367 0.000000 26 C 8.910528 3.036308 11.050022 1.402751 9.138046 27 C 7.909285 3.766185 9.655549 1.402996 7.705304 28 C 9.945692 4.417375 12.136947 2.424393 9.959419 29 C 9.056403 4.950159 10.877014 2.424381 8.658295 30 C 10.014962 5.216379 12.062682 2.800118 9.744620 31 C 11.244031 6.622182 13.321775 4.229539 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744742 4.853031 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410206 37 H 6.875438 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883919 4.799565 8.189710 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473987 5.779869 8.548411 1.081036 45 H 9.104919 2.747011 11.315088 2.163252 9.557787 46 H 7.242812 4.021113 8.730737 2.146168 6.928762 47 H 10.834996 5.085873 13.139142 3.409993 10.907938 48 H 9.348590 5.891264 11.011171 3.410030 8.717555 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683129 4.819727 6.764286 6.054494 6.927089 34 H 6.965092 6.346858 8.177160 7.655795 8.485122 35 H 6.172728 4.650607 7.109576 5.830339 6.966609 36 H 7.656118 6.331367 8.708007 7.563910 8.671661 37 H 6.517104 5.586030 7.614793 6.830800 7.755654 38 H 6.852663 5.113920 7.689457 6.183320 7.402095 39 H 8.698084 6.868170 9.566558 7.931482 9.229651 40 H 11.132539 10.166394 12.354933 11.488469 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227393 8.454262 10.345844 9.660449 10.545997 43 H 2.935382 4.308815 4.267097 5.311019 5.297214 44 H 9.726294 8.140549 10.438757 8.973576 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823683 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580336 5.216321 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916274 7.000652 6.630336 46 H 4.602419 5.546948 4.307086 5.827710 3.809080 47 H 2.670549 8.961736 7.668976 9.029391 8.124994 48 H 2.672845 8.031249 6.531321 8.177523 6.058474 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198413 43 H 6.851318 5.681491 6.554662 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965628 6.714196 7.399041 9.219554 11.192505 46 H 5.501238 4.985462 4.180630 5.836431 9.387940 47 H 9.694040 8.522944 8.729790 10.630683 13.272388 48 H 7.810855 7.253009 6.257825 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300142 2.293887 10.228322 0.000000 46 H 8.327659 7.851323 4.769594 7.336152 4.296035 47 H 13.103419 11.190466 4.728489 11.396070 2.463270 48 H 10.347335 10.043489 6.330149 8.910762 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837361456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293752478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3507 2986. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000000575 -0.000000379 2 9 0.000000090 -0.000000036 0.000000152 3 9 -0.000000220 0.000000868 0.000000498 4 8 -0.000000089 0.000000301 0.000000129 5 7 0.000000279 0.000000044 0.000000545 6 7 -0.000000019 -0.000000191 -0.000000330 7 7 0.000000177 0.000000201 0.000000750 8 7 0.000000346 0.000000235 0.000001002 9 7 -0.000000049 -0.000000428 -0.000000621 10 6 -0.000000025 0.000000144 0.000000120 11 6 -0.000000104 0.000000015 -0.000000203 12 6 0.000000178 -0.000000065 0.000000299 13 6 -0.000000085 0.000000327 0.000000203 14 6 -0.000000302 0.000000227 -0.000000396 15 6 -0.000000055 -0.000000236 -0.000000294 16 6 0.000000009 0.000000241 0.000000239 17 6 -0.000000163 0.000000623 0.000000310 18 6 0.000000043 -0.000000447 -0.000000411 19 6 -0.000000044 0.000000413 0.000000347 20 6 -0.000000217 0.000000810 0.000000381 21 6 0.000000396 -0.000000030 0.000000795 22 6 0.000000135 -0.000000670 -0.000000498 23 6 -0.000000156 0.000000699 0.000000409 24 6 -0.000000028 -0.000000455 -0.000000478 25 6 0.000000314 0.000000298 0.000000943 26 6 0.000000065 -0.000000694 -0.000000613 27 6 -0.000000064 -0.000000204 -0.000000364 28 6 0.000000060 -0.000000702 -0.000000616 29 6 -0.000000132 -0.000000196 -0.000000424 30 6 -0.000000045 -0.000000450 -0.000000528 31 6 -0.000000034 -0.000000434 -0.000000592 32 1 -0.000000060 -0.000000076 -0.000000230 33 1 0.000000197 -0.000000211 0.000000239 34 1 0.000000236 -0.000000237 0.000000241 35 1 -0.000000330 0.000000316 -0.000000388 36 1 -0.000000350 0.000000402 -0.000000327 37 1 -0.000000352 0.000000135 -0.000000617 38 1 -0.000000003 0.000000309 0.000000327 39 1 -0.000000229 0.000000701 0.000000273 40 1 -0.000000007 0.000000329 0.000000352 41 1 -0.000000310 0.000001030 0.000000446 42 1 0.000000388 -0.000000117 0.000000758 43 1 0.000000208 -0.000000899 -0.000000515 44 1 0.000000272 0.000000468 0.000001105 45 1 0.000000135 -0.000000891 -0.000000674 46 1 -0.000000114 -0.000000011 -0.000000279 47 1 0.000000099 -0.000000882 -0.000000744 48 1 -0.000000151 -0.000000000 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 90 DE= 1.36D-11 DEPred=-1.11D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00324 0.00365 0.00544 0.00563 Eigenvalues --- 0.00851 0.01001 0.01299 0.01443 0.01515 Eigenvalues --- 0.01816 0.01876 0.01903 0.02046 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02424 Eigenvalues --- 0.02488 0.02508 0.02647 0.02799 0.03974 Eigenvalues --- 0.04239 0.04876 0.05091 0.05431 0.05623 Eigenvalues --- 0.05675 0.05709 0.05981 0.06442 0.06640 Eigenvalues --- 0.07352 0.07980 0.08301 0.09239 0.12516 Eigenvalues --- 0.14650 0.15354 0.15783 0.15937 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16025 0.16083 0.16168 0.16776 0.17126 Eigenvalues --- 0.17441 0.19518 0.20492 0.22008 0.22246 Eigenvalues --- 0.22659 0.22772 0.23369 0.23878 0.24084 Eigenvalues --- 0.24558 0.24619 0.24808 0.24997 0.25115 Eigenvalues --- 0.25135 0.25339 0.25864 0.26322 0.27643 Eigenvalues --- 0.27721 0.28897 0.29680 0.30782 0.31733 Eigenvalues --- 0.32928 0.33129 0.34227 0.34449 0.34458 Eigenvalues --- 0.34553 0.34658 0.34758 0.34828 0.35342 Eigenvalues --- 0.35352 0.35355 0.35460 0.35473 0.35535 Eigenvalues --- 0.35706 0.35901 0.35955 0.36078 0.36211 Eigenvalues --- 0.37005 0.41234 0.41744 0.42479 0.42820 Eigenvalues --- 0.43379 0.44718 0.44826 0.45367 0.46120 Eigenvalues --- 0.46466 0.47006 0.47172 0.47450 0.47673 Eigenvalues --- 0.48170 0.49128 0.49649 0.51391 0.52373 Eigenvalues --- 0.53229 0.53724 0.54893 0.56274 0.60626 Eigenvalues --- 0.64814 0.67384 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.01671977D-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= 1.62301626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.229689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671832 2.621708 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963782 -0.889619 -1.441931 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101969 1.983030 0.745700 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687796 -0.372881 8 7 0 -3.686372 3.488527 0.624277 9 7 0 8.584636 0.992326 -1.721470 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290949 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906784 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761709 -0.391410 -2.121648 21 6 0 -3.218927 2.462675 1.314809 22 6 0 2.395879 -1.261426 2.404872 23 6 0 -5.668769 -0.737683 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398384 26 6 0 5.127244 -0.656774 1.224530 27 6 0 3.959575 -0.086096 -0.813449 28 6 0 6.326041 -0.253776 0.657969 29 6 0 5.153743 0.318131 -1.390289 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653816 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293427 1.048738 1.149658 34 1 0 -1.717346 0.385040 1.985321 35 1 0 -0.124130 -2.144602 -1.658513 36 1 0 -1.791735 -2.677203 -1.356489 37 1 0 -0.434534 -3.527914 -0.590879 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690566 0.027772 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104448 -0.247467 -3.140511 42 1 0 -3.640793 2.041827 2.216522 43 1 0 3.077527 -1.238505 3.243619 44 1 0 -2.874535 4.321614 -1.181334 45 1 0 5.129667 -1.051979 2.235714 46 1 0 3.029794 -0.028347 -1.369647 47 1 0 7.251795 -0.321657 1.220379 48 1 0 5.173434 0.698131 -2.406810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021852 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452150 7.710990 27 C 4.964232 7.993887 10.970887 4.760767 6.592005 28 C 6.083332 9.967772 13.469717 7.361043 8.720226 29 C 6.283834 9.351899 12.177674 5.927712 7.744655 30 C 6.763164 10.262517 13.379633 7.139473 8.738383 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034583 5.746296 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591287 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965189 7.982980 46 H 4.883530 7.354179 10.030882 3.813600 5.903839 47 H 6.790837 10.838770 14.473877 8.408009 9.645196 48 H 7.106842 9.817255 12.278597 6.077095 8.032482 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824709 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599148 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504230 22 C 2.313607 6.414441 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038000 26 C 3.732183 7.880323 9.758261 4.832391 6.767390 27 C 2.822392 6.432194 8.561862 4.835151 5.497379 28 C 4.866612 8.728557 10.688984 3.509380 7.856297 29 C 4.206438 7.441863 9.605078 3.512157 6.788263 30 C 5.059976 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327501 4.929215 5.928085 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330946 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282492 7.045059 9.256721 2.813202 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260154 6.373504 7.828250 10.151661 3.496611 38 H 3.737461 1.954486 4.043846 9.561802 1.929021 39 H 5.191933 3.529781 4.784934 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490193 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886828 3.901784 43 H 3.356844 7.249095 8.657721 7.743188 5.761916 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091334 8.317813 10.046665 5.636958 7.075452 46 H 2.442585 5.653274 7.839071 5.658782 4.695868 47 H 5.834819 9.696389 11.598118 3.486759 8.845930 48 H 4.840886 7.556575 9.770873 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637904 8.276404 6.579984 4.721817 27 C 5.188904 5.691303 6.947879 5.362866 4.108236 28 C 7.339019 7.754987 9.366536 7.651547 5.968498 29 C 6.549918 6.958963 8.211048 6.628851 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979217 45 H 6.339367 6.839653 8.562709 6.878849 4.850320 46 H 4.528527 5.065614 6.081786 4.610937 3.695191 47 H 8.283085 8.673909 10.361684 8.623987 6.869059 48 H 7.013778 7.379112 8.447623 6.965350 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272511 10.047956 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220753 31 C 11.727427 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598906 7.064413 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163159 45 H 9.233683 9.480851 2.741199 10.605517 10.828770 46 H 7.242447 6.469275 2.659850 8.498595 7.836124 47 H 11.216988 11.087234 4.657331 12.584798 12.469895 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962366 0.000000 26 C 8.910538 3.036308 11.050023 1.402751 9.138056 27 C 7.909273 3.766184 9.655548 1.402996 7.705290 28 C 9.945700 4.417375 12.136948 2.424393 9.959427 29 C 9.056392 4.950158 10.877012 2.424381 8.658281 30 C 10.014960 5.216377 12.062681 2.800118 9.744618 31 C 11.244028 6.622180 13.321775 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445233 36 H 5.965824 5.804169 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200832 3.377343 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189710 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431133 44 H 3.131292 8.473989 5.779869 8.548411 1.081036 45 H 9.104937 2.747013 11.315089 2.163252 9.557806 46 H 7.242790 4.021110 8.730734 2.146168 6.928737 47 H 10.835010 5.085874 13.139143 3.409993 10.907953 48 H 9.348571 5.891262 11.011169 3.410030 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683138 4.819716 6.764293 6.054484 6.927087 34 H 6.965098 6.346850 8.177164 7.655787 8.485120 35 H 6.172723 4.650616 7.109572 5.830347 6.966610 36 H 7.656113 6.331374 8.708003 7.563916 8.671663 37 H 6.517096 5.586040 7.614787 6.830809 7.755656 38 H 6.852668 5.113912 7.689461 6.183313 7.402094 39 H 8.698085 6.868169 9.566559 7.931480 9.229651 40 H 11.132541 10.166392 12.354935 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227403 8.454252 10.345852 9.660439 10.545995 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726305 8.140535 10.438766 8.973561 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823681 4.719347 3.650929 2.549127 6.701418 43 H 6.632343 5.176370 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848543 5.916289 7.000664 6.630325 46 H 4.602419 5.546951 4.307065 5.827696 3.809097 47 H 2.670549 8.961734 7.668987 9.029399 8.124987 48 H 2.672845 8.031251 6.531306 8.177511 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499983 5.239772 4.198410 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084249 8.241197 3.660988 4.503364 6.693393 45 H 7.965618 6.714180 7.399050 9.219555 11.192507 46 H 5.501251 4.985481 4.180614 5.836428 9.387936 47 H 9.694033 8.522933 8.729797 10.630684 13.272390 48 H 7.810866 7.253024 6.257814 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588276 9.300160 2.293893 10.228342 0.000000 46 H 8.327657 7.851303 4.769590 7.336125 4.296035 47 H 13.103420 11.190480 4.728491 11.396085 2.463271 48 H 10.347334 10.043471 6.330145 8.910737 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838283694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294674580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2804 2458. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000000594 -0.000000388 2 9 0.000000076 -0.000000035 0.000000115 3 9 -0.000000272 0.000000864 0.000000488 4 8 -0.000000102 0.000000351 0.000000137 5 7 0.000000268 0.000000128 0.000000380 6 7 -0.000000012 -0.000000162 -0.000000315 7 7 0.000000072 0.000000114 0.000000935 8 7 0.000000214 0.000000354 0.000001001 9 7 -0.000000033 -0.000000422 -0.000000627 10 6 -0.000000053 0.000000146 0.000000126 11 6 -0.000000137 0.000000056 -0.000000190 12 6 0.000000165 0.000000027 0.000000340 13 6 -0.000000159 0.000000307 0.000000148 14 6 -0.000000299 0.000000203 -0.000000410 15 6 -0.000000056 -0.000000261 -0.000000294 16 6 0.000000084 0.000000255 0.000000218 17 6 -0.000000110 0.000000619 0.000000400 18 6 0.000000053 -0.000000460 -0.000000395 19 6 -0.000000017 0.000000404 0.000000399 20 6 -0.000000182 0.000000821 0.000000360 21 6 0.000000590 -0.000000232 0.000000865 22 6 0.000000145 -0.000000657 -0.000000522 23 6 -0.000000149 0.000000701 0.000000391 24 6 -0.000000050 -0.000000460 -0.000000471 25 6 0.000000461 0.000000283 0.000000838 26 6 0.000000090 -0.000000673 -0.000000619 27 6 -0.000000065 -0.000000215 -0.000000383 28 6 0.000000056 -0.000000683 -0.000000623 29 6 -0.000000106 -0.000000210 -0.000000415 30 6 -0.000000017 -0.000000448 -0.000000529 31 6 -0.000000098 -0.000000459 -0.000000565 32 1 -0.000000045 -0.000000068 -0.000000242 33 1 0.000000165 -0.000000234 0.000000243 34 1 0.000000249 -0.000000242 0.000000218 35 1 -0.000000331 0.000000315 -0.000000385 36 1 -0.000000338 0.000000405 -0.000000321 37 1 -0.000000353 0.000000135 -0.000000615 38 1 0.000000014 0.000000265 0.000000322 39 1 -0.000000250 0.000000697 0.000000282 40 1 -0.000000024 0.000000324 0.000000355 41 1 -0.000000324 0.000001032 0.000000439 42 1 0.000000356 -0.000000103 0.000000768 43 1 0.000000198 -0.000000902 -0.000000517 44 1 0.000000252 0.000000496 0.000001097 45 1 0.000000129 -0.000000861 -0.000000669 46 1 -0.000000105 -0.000000035 -0.000000280 47 1 0.000000080 -0.000000858 -0.000000744 48 1 -0.000000150 -0.000000027 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000417 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 0.000000035 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 91 DE= 5.00D-12 DEPred=-1.23D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00129 0.00343 0.00373 0.00544 0.00579 Eigenvalues --- 0.00862 0.01001 0.01322 0.01440 0.01515 Eigenvalues --- 0.01816 0.01877 0.01901 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02424 Eigenvalues --- 0.02490 0.02508 0.02646 0.02799 0.03974 Eigenvalues --- 0.04238 0.04875 0.05095 0.05429 0.05624 Eigenvalues --- 0.05675 0.05708 0.05985 0.06442 0.06655 Eigenvalues --- 0.07353 0.07989 0.08305 0.09241 0.12531 Eigenvalues --- 0.14652 0.15338 0.15798 0.15944 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16010 Eigenvalues --- 0.16026 0.16085 0.16168 0.16798 0.17132 Eigenvalues --- 0.17437 0.19503 0.20512 0.22018 0.22263 Eigenvalues --- 0.22677 0.22806 0.23380 0.23876 0.24096 Eigenvalues --- 0.24557 0.24613 0.24805 0.24997 0.25120 Eigenvalues --- 0.25133 0.25341 0.25865 0.26328 0.27645 Eigenvalues --- 0.27743 0.28912 0.29683 0.30794 0.31748 Eigenvalues --- 0.32924 0.33131 0.34229 0.34449 0.34457 Eigenvalues --- 0.34546 0.34658 0.34761 0.34827 0.35343 Eigenvalues --- 0.35350 0.35354 0.35460 0.35472 0.35535 Eigenvalues --- 0.35707 0.35901 0.35958 0.36087 0.36210 Eigenvalues --- 0.37016 0.41228 0.41735 0.42467 0.42823 Eigenvalues --- 0.43382 0.44703 0.44863 0.45393 0.46093 Eigenvalues --- 0.46466 0.47004 0.47178 0.47462 0.47674 Eigenvalues --- 0.48214 0.49115 0.49657 0.51441 0.52468 Eigenvalues --- 0.53262 0.53771 0.54902 0.56284 0.60636 Eigenvalues --- 0.64842 0.67393 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.81158932D-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= 1.28522471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 -0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00144 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12467 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24069 0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97745 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 -0.00000 0.00000 -0.00000 -0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01385 D69 -0.00313 -0.00000 0.00000 -0.00000 -0.00000 -0.00313 D70 3.13009 -0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D74 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D75 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12844 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95721 -0.00000 0.00000 -0.00007 -0.00007 -2.95729 D90 0.18737 -0.00000 0.00000 -0.00007 -0.00007 0.18730 D91 0.20197 -0.00000 0.00000 -0.00008 -0.00008 0.20189 D92 -2.93664 -0.00000 0.00000 -0.00008 -0.00008 -2.93671 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.643073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671848 2.621699 2 9 0 -3.554166 -0.958787 1.771960 3 9 0 -6.963783 -0.889607 -1.441939 4 8 0 -0.771346 0.245924 -1.229447 5 7 0 -2.101969 1.983024 0.745716 6 7 0 1.547138 -1.082995 0.259972 7 7 0 -1.827008 2.687798 -0.372859 8 7 0 -3.686368 3.488529 0.624308 9 7 0 8.584636 0.992313 -1.721480 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600217 0.290939 12 6 0 -1.349062 0.787605 1.042888 13 6 0 -2.971509 -0.419820 -0.464535 14 6 0 -0.803571 -2.548618 -0.906801 15 6 0 0.480110 -1.430936 0.907692 16 6 0 -3.931950 -0.771255 0.483792 17 6 0 -3.423573 -0.236778 -1.772292 18 6 0 2.643292 -0.980273 1.083768 19 6 0 -5.275577 -0.934686 0.187746 20 6 0 -4.761709 -0.391390 -2.121650 21 6 0 -3.218925 2.462669 1.314832 22 6 0 2.395877 -1.261437 2.404868 23 6 0 -5.668769 -0.737673 -1.129742 24 6 0 3.928008 -0.574166 0.501535 25 6 0 -2.805265 3.579441 -0.398354 26 6 0 5.127232 -0.656694 1.224557 27 6 0 3.959586 -0.086174 -0.813479 28 6 0 6.326029 -0.253700 0.657994 29 6 0 5.153755 0.318048 -1.390322 30 6 0 6.345016 0.238208 -0.655524 31 6 0 7.579642 0.653806 -1.243934 32 1 0 -1.545338 -2.022947 1.050758 33 1 0 -0.293429 1.048728 1.149670 34 1 0 -1.717350 0.385024 1.985325 35 1 0 -0.124127 -2.144591 -1.658526 36 1 0 -1.791733 -2.677193 -1.356507 37 1 0 -0.434534 -3.527909 -0.590901 38 1 0 -0.965735 1.199994 -1.302730 39 1 0 -2.690566 0.027797 -2.526457 40 1 0 -5.988686 -1.203359 0.958376 41 1 0 -5.104448 -0.247436 -3.140512 42 1 0 -3.640791 2.041816 2.216542 43 1 0 3.077523 -1.238527 3.243616 44 1 0 -2.874530 4.321627 -1.181297 45 1 0 5.129647 -1.051830 2.235768 46 1 0 3.029815 -0.028483 -1.369698 47 1 0 7.251774 -0.321519 1.220427 48 1 0 5.173455 0.697985 -2.406866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437485 6.055995 2.947769 0.000000 6 N 2.562566 5.322109 8.681571 3.059374 4.790867 7 N 5.881574 4.569563 6.350371 2.794801 1.350378 8 N 7.089613 4.594910 5.846272 4.737957 2.188973 9 N 9.349294 12.781293 15.664390 9.398596 11.012362 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124261 6.366442 2.394037 3.813388 12 C 3.595795 2.905842 6.364942 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827449 14 C 3.952137 4.155610 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317151 17 C 6.224928 3.619403 3.615025 2.749907 3.607565 18 C 2.538547 6.235588 9.933947 4.302822 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346970 20 C 7.380440 4.115860 2.357828 4.138260 4.575353 21 C 5.875430 3.468099 5.732495 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050909 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978297 7.599003 11.068320 5.074720 6.554348 25 C 7.021850 5.085924 6.193119 3.992477 2.086161 26 C 4.709569 8.703884 12.383743 6.452138 7.710951 27 C 4.964236 7.993899 10.970891 4.760782 6.592051 28 C 6.083333 9.967764 13.469714 7.361032 8.720194 29 C 6.283837 9.351910 12.177677 5.927724 7.744698 30 C 6.763167 10.262519 13.379632 7.139472 8.738388 31 C 8.188653 11.647221 14.626432 8.360956 9.972919 32 H 2.800027 2.384945 6.071041 3.308501 4.055946 33 H 3.263169 3.879403 7.413987 2.555993 2.075308 34 H 3.271467 2.285879 6.394988 3.353958 2.058681 35 H 4.393230 4.993950 6.957211 2.513476 5.170053 36 H 4.824479 3.980754 5.472921 3.098701 5.121837 37 H 3.893430 4.681411 7.093377 3.842265 5.910776 38 H 5.155362 4.562239 6.353140 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857004 40 H 6.952595 2.578492 2.609744 5.840173 5.030390 41 H 8.334069 5.200171 2.598973 4.761444 5.393756 42 H 5.761691 3.034596 5.746303 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084873 6.591285 44 H 7.968116 6.088218 6.629244 4.586617 3.127187 45 H 4.444326 8.696688 12.641317 6.965171 7.982911 46 H 4.883534 7.354202 10.030890 3.813633 5.903927 47 H 6.790836 10.838756 14.473872 8.407992 9.645142 48 H 7.106846 9.817273 12.278602 6.077116 8.032552 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958531 2.256707 0.000000 9 N 7.599963 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380061 10.275988 0.000000 11 C 2.480919 4.441429 5.821288 10.016624 1.556886 12 C 3.535545 2.417334 3.596275 10.313196 1.549554 13 C 4.624163 3.312941 4.119683 11.709762 1.531703 14 C 3.005868 5.362143 6.863086 10.066793 2.545157 15 C 1.295822 4.891480 6.452982 8.858218 2.527076 16 C 5.492512 4.138802 4.269170 12.831147 2.571201 17 C 5.436373 3.613943 4.437417 12.071054 2.543256 18 C 1.375043 5.963228 7.761822 6.860036 4.371307 19 C 6.824709 5.032822 4.720275 14.123171 3.861225 20 C 6.778791 4.599146 4.873440 13.423849 3.838359 21 C 6.033226 2.199185 1.322011 12.276204 3.504232 22 C 2.313607 6.414436 7.919991 7.772186 4.748263 23 C 7.356621 5.202486 4.986721 14.370198 4.327774 24 C 2.446589 6.672720 8.631296 5.392573 5.466035 25 C 6.412107 1.323881 1.352939 11.754733 4.038002 26 C 3.732188 7.880281 9.758213 4.832391 6.767379 27 C 2.822384 6.432243 8.561913 4.835151 5.497393 28 C 4.866615 8.728521 10.688942 3.509380 7.856288 29 C 4.206432 7.441909 9.605126 3.512157 6.788274 30 C 5.059975 8.535946 10.622204 2.592457 7.869073 31 C 6.455177 9.663382 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928089 10.926732 2.142094 33 H 2.953556 2.712289 4.211967 9.330956 2.162198 34 H 3.973513 3.297852 3.919329 10.965406 2.202718 35 H 2.756946 5.282493 7.045064 9.256711 2.813203 36 H 4.037640 5.454534 6.747547 11.012153 2.760224 37 H 3.260156 6.373504 7.828254 10.151652 3.496611 38 H 3.737460 1.954486 4.043848 9.561803 1.929022 39 H 5.191935 3.529777 4.784935 11.344976 2.702396 40 H 7.569075 5.850884 5.236991 14.979463 4.725561 41 H 7.516985 5.197800 5.490196 13.818165 4.710258 42 H 6.364528 3.226778 2.151805 12.886836 3.901787 43 H 3.356844 7.249093 8.657716 7.743198 5.761916 44 H 7.130102 2.102444 2.147869 11.945235 4.873144 45 H 4.091346 8.317741 10.046580 5.636957 7.075435 46 H 2.442570 5.653371 7.839167 5.658782 4.695896 47 H 5.834825 9.696331 11.598049 3.486759 8.845915 48 H 4.840876 7.556654 9.770957 3.491783 7.107921 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857398 4.481198 17 C 3.548294 3.643926 1.395742 3.599735 4.883346 18 C 3.663322 4.366458 5.851268 4.278193 2.216632 19 C 4.447793 4.372078 2.449344 4.878693 5.821728 20 C 4.728293 4.801093 2.439602 4.668656 6.142820 21 C 4.798992 2.525109 3.396484 5.990207 5.385980 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003261 6.466715 6.132154 26 C 6.151222 6.637876 8.276397 6.580007 4.721822 27 C 5.188896 5.691339 6.947889 5.362836 4.108232 28 C 7.339023 7.754965 9.366529 7.651563 5.968501 29 C 6.549911 6.958996 8.211056 6.628823 5.493885 30 C 7.514187 7.898436 9.341687 7.676708 6.294983 31 C 8.887420 9.217874 10.634233 8.980392 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219673 3.047595 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710995 3.772949 3.728032 39 H 3.724201 3.888079 2.128570 3.580775 4.896373 40 H 5.168284 5.049474 3.426655 5.672215 6.472996 41 H 5.608806 5.716211 3.426368 5.364928 6.998280 42 H 4.959784 2.864006 3.700779 6.235156 5.545712 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796298 7.180842 6.979217 45 H 6.339381 6.839602 8.562698 6.878894 4.850330 46 H 4.528513 5.065682 6.081805 4.610879 3.695183 47 H 8.283092 8.673872 10.361673 8.624015 6.869064 48 H 7.013766 7.379164 8.447636 6.965304 6.127486 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414279 4.105999 6.802413 4.128215 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215987 9.078860 25 C 4.579973 4.102870 7.257716 5.179121 4.750255 26 C 9.090140 9.070486 2.508881 10.458044 10.443115 27 C 8.026742 7.446680 2.476205 9.327950 8.824141 28 C 10.272504 10.047951 3.777796 11.631084 11.431680 29 C 9.340713 8.603737 3.756219 10.622175 9.967677 30 C 10.389085 9.843685 4.267622 11.710037 11.220752 31 C 11.727428 11.051834 5.697014 13.031871 12.416592 32 H 2.753924 3.832464 4.316582 3.980425 4.803249 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914796 4.173431 4.657471 4.199274 5.170898 35 H 4.579857 3.813009 4.066254 5.604464 4.979494 36 H 3.405852 2.965030 5.338907 4.190252 3.825062 37 H 4.581051 4.600172 4.332203 5.546782 5.559262 38 H 3.984459 2.885441 4.844999 5.035187 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154555 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316710 4.598910 7.064410 3.955768 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461512 4.629231 7.980415 5.938697 5.163162 45 H 9.233671 9.480846 2.741202 10.605508 10.828768 46 H 7.242465 6.469288 2.659850 8.498610 7.836134 47 H 11.216976 11.087226 4.657331 12.584789 12.469889 48 H 9.665555 8.670949 4.626316 10.889439 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807846 2.538197 9.735807 0.000000 25 C 2.086456 7.638326 5.231831 7.962362 0.000000 26 C 8.910494 3.036306 11.050019 1.402751 9.138008 27 C 7.909319 3.766190 9.655553 1.402996 7.705341 28 C 9.945664 4.417375 12.136944 2.424393 9.959385 29 C 9.056435 4.950165 10.877016 2.424381 8.658330 30 C 10.014964 5.216382 12.062681 2.800119 9.744620 31 C 11.244034 6.622185 13.321773 4.229540 10.822228 32 H 4.794933 4.236352 4.838305 5.688421 5.922338 33 H 3.253464 3.760951 6.105836 4.568851 3.887184 34 H 2.649697 4.450335 5.155366 5.915382 4.131559 35 H 6.296465 4.862258 5.744744 4.853030 6.445236 36 H 5.965828 5.804169 4.341033 6.371066 6.410208 37 H 6.875440 4.703483 5.955920 5.380501 7.494789 38 H 3.677341 5.577218 5.089500 5.509241 3.140626 39 H 4.578565 7.200832 3.377343 7.303193 4.141999 40 H 4.608513 8.508619 2.163202 9.947130 5.903393 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883916 4.799570 8.189709 3.146438 43 H 7.554093 1.081048 9.791565 2.946813 8.431130 44 H 3.131293 8.473982 5.779874 8.548406 1.081036 45 H 9.104860 2.747004 11.315085 2.163252 9.557724 46 H 7.242878 4.021119 8.730744 2.146167 6.928837 47 H 10.834950 5.085871 13.139136 3.409993 10.907885 48 H 9.348646 5.891270 11.011175 3.410030 8.717619 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504464 8.383431 33 H 5.683102 4.819762 6.764265 6.054525 6.927094 34 H 6.965074 6.346885 8.177146 7.655819 8.485128 35 H 6.172745 4.650581 7.109589 5.830315 6.966604 36 H 7.656134 6.331345 8.708019 7.563889 8.671657 37 H 6.517132 5.585998 7.614814 6.830771 7.755651 38 H 6.852643 5.113940 7.689440 6.183337 7.402094 39 H 8.698081 6.868174 9.566554 7.931483 9.229649 40 H 11.132535 10.166400 12.354929 11.488474 12.522100 41 H 11.131425 9.359370 12.045103 10.421789 11.726093 42 H 9.227363 8.454295 10.345819 9.660480 10.546000 43 H 2.935377 4.308825 4.267097 5.311030 5.297221 44 H 9.726254 8.140587 10.438721 8.973612 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238359 3.318471 0.000000 34 H 9.845528 2.588693 1.779431 0.000000 35 H 8.206764 3.061839 4.255810 4.713275 0.000000 36 H 9.946401 2.506726 4.733744 4.533271 1.776454 37 H 9.063123 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547380 3.469929 3.467152 39 H 10.368892 4.279435 4.505827 4.629356 3.472633 40 H 13.870787 4.519247 6.127351 4.671391 6.490542 41 H 12.856725 5.778101 6.575075 6.176297 5.531643 42 H 11.823687 4.719351 3.650927 2.549126 6.701423 43 H 6.632353 5.176368 4.580335 5.216323 5.924737 44 H 11.079104 6.855833 4.775705 5.182992 7.043042 45 H 4.584757 6.848558 5.916224 7.000617 6.630369 46 H 4.602418 5.546938 4.307151 5.827757 3.809027 47 H 2.670549 8.961742 7.668942 9.029366 8.125015 48 H 2.672845 8.031240 6.531370 8.177559 6.058434 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081177 4.634555 2.417974 0.000000 40 H 5.014507 6.217105 6.009886 4.953523 0.000000 41 H 4.478892 6.250610 4.754098 2.505922 4.300761 42 H 6.201188 7.013106 4.499985 5.239774 4.198422 43 H 6.851317 5.681491 6.554661 8.256402 9.349850 44 H 7.084252 8.241200 3.660989 4.503363 6.693402 45 H 7.965661 6.714249 7.399011 9.219551 11.192498 46 H 5.501197 4.985401 4.180677 5.836439 9.387950 47 H 9.694060 8.522979 8.729763 10.630676 13.272380 48 H 7.810821 7.252961 6.257857 7.893433 11.812423 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269418 0.000000 45 H 11.588276 9.300086 2.293867 10.228257 0.000000 46 H 8.327663 7.851385 4.769607 7.336229 4.296035 47 H 13.103416 11.190423 4.728485 11.396013 2.463269 48 H 10.347335 10.043541 6.330163 8.910828 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834831241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291222748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000000490 -0.000000325 2 9 0.000000132 -0.000000047 0.000000262 3 9 -0.000000080 0.000000880 0.000000522 4 8 -0.000000119 0.000000213 0.000000158 5 7 0.000000231 -0.000000009 0.000000684 6 7 -0.000000182 -0.000000316 -0.000000401 7 7 0.000000374 0.000000325 0.000000478 8 7 0.000000504 0.000000001 0.000001135 9 7 -0.000000123 -0.000000461 -0.000000592 10 6 0.000000034 0.000000193 0.000000042 11 6 0.000000002 -0.000000162 -0.000000199 12 6 0.000000171 -0.000000244 0.000000227 13 6 0.000000073 0.000000368 0.000000363 14 6 -0.000000322 0.000000322 -0.000000373 15 6 -0.000000002 -0.000000149 -0.000000369 16 6 -0.000000114 0.000000245 0.000000220 17 6 -0.000000259 0.000000624 0.000000138 18 6 0.000000025 -0.000000378 -0.000000442 19 6 -0.000000114 0.000000421 0.000000235 20 6 -0.000000250 0.000000794 0.000000397 21 6 0.000000034 0.000000322 0.000000737 22 6 0.000000083 -0.000000748 -0.000000354 23 6 -0.000000223 0.000000685 0.000000478 24 6 0.000000098 -0.000000429 -0.000000498 25 6 0.000000194 0.000000257 0.000001041 26 6 0.000000003 -0.000000732 -0.000000568 27 6 -0.000000033 -0.000000172 -0.000000360 28 6 0.000000080 -0.000000689 -0.000000702 29 6 -0.000000100 -0.000000175 -0.000000423 30 6 -0.000000072 -0.000000437 -0.000000577 31 6 0.000000016 -0.000000406 -0.000000597 32 1 -0.000000095 -0.000000105 -0.000000216 33 1 0.000000273 -0.000000163 0.000000235 34 1 0.000000221 -0.000000222 0.000000291 35 1 -0.000000340 0.000000306 -0.000000382 36 1 -0.000000366 0.000000389 -0.000000342 37 1 -0.000000347 0.000000144 -0.000000626 38 1 -0.000000026 0.000000364 0.000000346 39 1 -0.000000202 0.000000718 0.000000242 40 1 0.000000029 0.000000341 0.000000337 41 1 -0.000000288 0.000001028 0.000000463 42 1 0.000000459 -0.000000124 0.000000689 43 1 0.000000245 -0.000000895 -0.000000502 44 1 0.000000288 0.000000428 0.000001125 45 1 0.000000136 -0.000000937 -0.000000670 46 1 -0.000000143 0.000000015 -0.000000283 47 1 0.000000134 -0.000000908 -0.000000716 48 1 -0.000000153 0.000000017 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001135 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000052 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 92 DE= -2.91D-11 DEPred=-1.64D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00315 0.00364 0.00542 0.00564 Eigenvalues --- 0.00853 0.01000 0.01295 0.01443 0.01515 Eigenvalues --- 0.01816 0.01876 0.01903 0.02046 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02487 0.02508 0.02654 0.02799 0.03974 Eigenvalues --- 0.04238 0.04875 0.05087 0.05430 0.05622 Eigenvalues --- 0.05675 0.05708 0.05981 0.06428 0.06631 Eigenvalues --- 0.07355 0.07979 0.08295 0.09238 0.12519 Eigenvalues --- 0.14649 0.15304 0.15771 0.15939 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16026 0.16082 0.16169 0.16788 0.17128 Eigenvalues --- 0.17427 0.19516 0.20493 0.21988 0.22231 Eigenvalues --- 0.22631 0.22757 0.23369 0.23867 0.24086 Eigenvalues --- 0.24560 0.24613 0.24808 0.24997 0.25115 Eigenvalues --- 0.25128 0.25342 0.25863 0.26320 0.27641 Eigenvalues --- 0.27729 0.28892 0.29682 0.30785 0.31736 Eigenvalues --- 0.32912 0.33135 0.34227 0.34449 0.34457 Eigenvalues --- 0.34547 0.34657 0.34757 0.34826 0.35341 Eigenvalues --- 0.35350 0.35353 0.35460 0.35476 0.35535 Eigenvalues --- 0.35703 0.35901 0.35954 0.36084 0.36217 Eigenvalues --- 0.36999 0.41245 0.41745 0.42477 0.42813 Eigenvalues --- 0.43372 0.44672 0.44841 0.45370 0.46105 Eigenvalues --- 0.46466 0.47003 0.47159 0.47457 0.47684 Eigenvalues --- 0.48188 0.49099 0.49652 0.51420 0.52418 Eigenvalues --- 0.53247 0.53754 0.54889 0.56267 0.60618 Eigenvalues --- 0.64824 0.67403 1.26620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.06263730D-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: 0.35635 0.64365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 0.00000 2.04934 R32 2.59490 0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 R47 2.65078 0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 -0.00000 1.91152 A5 2.26871 0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 -0.00000 1.90294 A23 1.88376 0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 0.00000 -0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.783473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621705 2 9 0 -3.554166 -0.958775 1.771965 3 9 0 -6.963782 -0.889617 -1.441936 4 8 0 -0.771347 0.245920 -1.229449 5 7 0 -2.101971 1.983028 0.745707 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372872 8 7 0 -3.686372 3.488528 0.624290 9 7 0 8.584638 0.992317 -1.721474 10 6 0 -1.491789 -0.228670 -0.118116 11 6 0 -0.879068 -1.600215 0.290946 12 6 0 -1.349062 0.787611 1.042883 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803571 -2.548621 -0.906790 15 6 0 0.480110 -1.430931 0.907697 16 6 0 -3.931950 -0.771252 0.483795 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643293 -0.980270 1.083770 19 6 0 -5.275576 -0.934684 0.187750 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218928 2.462673 1.314819 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737681 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579437 -0.398371 26 6 0 5.127240 -0.656745 1.224540 27 6 0 3.959580 -0.086125 -0.813461 28 6 0 6.326037 -0.253749 0.657978 29 6 0 5.153749 0.318099 -1.390301 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579643 0.653809 -1.243930 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293429 1.048736 1.149663 34 1 0 -1.717349 0.385035 1.985323 35 1 0 -0.124128 -2.144596 -1.658518 36 1 0 -1.791733 -2.677199 -1.356495 37 1 0 -0.434533 -3.527911 -0.590887 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690566 0.027782 -2.526458 40 1 0 -5.988685 -1.203353 0.958381 41 1 0 -5.104447 -0.247456 -3.140512 42 1 0 -3.640794 2.041823 2.216531 43 1 0 3.077526 -1.238510 3.243618 44 1 0 -2.874536 4.321620 -1.181319 45 1 0 5.129660 -1.051925 2.235733 46 1 0 3.029803 -0.028397 -1.369666 47 1 0 7.251788 -0.321608 1.220396 48 1 0 5.173443 0.698076 -2.406832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998683 3.437482 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881574 4.569560 6.350371 2.794802 1.350378 8 N 7.089613 4.594904 5.846269 4.737957 2.188973 9 N 9.349292 12.781292 15.664392 9.398598 11.012361 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317149 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875430 3.468093 5.732493 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599004 11.068320 5.074721 6.554351 25 C 7.021850 5.085919 6.193117 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452146 7.710978 27 C 4.964234 7.993893 10.970889 4.760774 6.592025 28 C 6.083332 9.967770 13.469716 7.361040 8.720217 29 C 6.283835 9.351904 12.177676 5.927718 7.744674 30 C 6.763165 10.262519 13.379633 7.139474 8.738388 31 C 8.188651 11.647221 14.626434 8.360957 9.972919 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263170 3.879402 7.413987 2.555992 2.075308 34 H 3.271466 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993951 6.957208 2.513475 5.170052 36 H 4.824479 3.980756 5.472918 3.098701 5.121837 37 H 3.893431 4.681415 7.093375 3.842265 5.910776 38 H 5.155362 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030388 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034588 5.746300 4.830504 2.129497 43 H 2.451893 6.798776 11.086208 6.084873 6.591286 44 H 7.968116 6.088214 6.629241 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965182 7.982957 46 H 4.883532 7.354189 10.030885 3.813614 5.903874 47 H 6.790836 10.838766 14.473875 8.408003 9.645179 48 H 7.106843 9.817263 12.278600 6.077104 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275989 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535547 2.417334 3.596275 10.313194 1.549554 13 C 4.624163 3.312940 4.119680 11.709763 1.531702 14 C 3.005867 5.362142 6.863084 10.066797 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269165 12.831147 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032820 4.720270 14.123173 3.861224 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276204 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986718 14.370199 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754734 4.038001 26 C 3.732185 7.880310 9.758246 4.832391 6.767387 27 C 2.822390 6.432215 8.561884 4.835151 5.497386 28 C 4.866613 8.728547 10.688972 3.509380 7.856294 29 C 4.206436 7.441883 9.605099 3.512157 6.788268 30 C 5.059975 8.535948 10.622206 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183524 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953559 2.712288 4.211967 9.330953 2.162198 34 H 3.973514 3.297852 3.919329 10.965403 2.202718 35 H 2.756945 5.282492 7.045061 9.256716 2.813202 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260154 6.373504 7.828252 10.151656 3.496611 38 H 3.737462 1.954486 4.043847 9.561805 1.929021 39 H 5.191933 3.529779 4.784936 11.344979 2.702396 40 H 7.569075 5.850882 5.236985 14.979464 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364530 3.226778 2.151805 12.886835 3.901786 43 H 3.356844 7.249094 8.657718 7.743192 5.761916 44 H 7.130104 2.102444 2.147869 11.945237 4.873144 45 H 4.091338 8.317788 10.046636 5.636957 7.075446 46 H 2.442580 5.653312 7.839109 5.658782 4.695879 47 H 5.834821 9.696371 11.598096 3.486759 8.845925 48 H 4.840883 7.556608 9.770908 3.491782 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857398 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801093 2.439602 4.668653 6.142819 21 C 4.798991 2.525109 3.396482 5.990205 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476767 6.968533 5.316926 3.575894 25 C 5.569040 3.462953 4.003259 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579991 4.721819 27 C 5.188901 5.691318 6.947883 5.362854 4.108235 28 C 7.339021 7.754981 9.366534 7.651552 5.968499 29 C 6.549916 6.958978 8.211052 6.628840 5.493887 30 C 7.514187 7.898435 9.341688 7.676710 6.294983 31 C 8.887421 9.217873 10.634234 8.980395 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047595 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700776 6.235153 5.545711 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979217 45 H 6.339372 6.839636 8.562705 6.878865 4.850324 46 H 4.528522 5.065641 6.081794 4.610915 3.695188 47 H 8.283087 8.673898 10.361680 8.623996 6.869061 48 H 7.013774 7.379134 8.447629 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.105999 6.802416 4.128211 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579970 4.102870 7.257720 5.179117 4.750255 26 C 9.090145 9.070489 2.508881 10.458049 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047955 3.777796 11.631089 11.431683 29 C 9.340708 8.603735 3.756219 10.622172 9.967676 30 C 10.389086 9.843686 4.267621 11.710038 11.220753 31 C 11.727429 11.051836 5.697013 13.031872 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173432 4.657472 4.199275 5.170900 35 H 4.579856 3.813005 4.066254 5.604463 4.979491 36 H 3.405852 2.965027 5.338906 4.190252 3.825058 37 H 4.581052 4.600170 4.332200 5.546783 5.559259 38 H 3.984458 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154555 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598909 7.064413 3.955763 5.098710 43 H 7.547695 8.272066 2.218150 8.899716 9.537153 44 H 5.461508 4.629231 7.980419 5.938693 5.163161 45 H 9.233679 9.480849 2.741200 10.605514 10.828769 46 H 7.242455 6.469280 2.659850 8.498601 7.836128 47 H 11.216985 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231829 7.962367 0.000000 26 C 8.910524 3.036307 11.050022 1.402751 9.138041 27 C 7.909293 3.766186 9.655550 1.402996 7.705311 28 C 9.945690 4.417375 12.136947 2.424393 9.959415 29 C 9.056411 4.950160 10.877014 2.424381 8.658303 30 C 10.014964 5.216379 12.062682 2.800119 9.744622 31 C 11.244034 6.622182 13.321775 4.229539 10.822230 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568853 3.887184 34 H 2.649697 4.450336 5.155368 5.915383 4.131559 35 H 6.296463 4.862258 5.744741 4.853030 6.445234 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380499 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608508 8.508620 2.163202 9.947131 5.903389 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799567 8.189712 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431131 44 H 3.131292 8.473986 5.779872 8.548411 1.081036 45 H 9.104910 2.747009 11.315088 2.163252 9.557778 46 H 7.242825 4.021114 8.730738 2.146168 6.928776 47 H 10.834991 5.085873 13.139141 3.409993 10.907931 48 H 9.348602 5.891264 11.011172 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683127 4.819735 6.764285 6.054502 6.927093 34 H 6.965091 6.346865 8.177160 7.655801 8.485126 35 H 6.172730 4.650602 7.109577 5.830334 6.966607 36 H 7.656120 6.331363 8.708008 7.563906 8.671660 37 H 6.517107 5.586023 7.614795 6.830794 7.755652 38 H 6.852660 5.113924 7.689455 6.183324 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131426 9.359369 12.045105 10.421788 11.726095 42 H 9.227390 8.454270 10.345842 9.660457 10.546000 43 H 2.935381 4.308817 4.267097 5.311021 5.297215 44 H 9.726289 8.140557 10.438753 8.973583 10.097072 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318473 0.000000 34 H 9.845525 2.588694 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898481 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870788 4.519248 6.127351 4.671392 6.490541 41 H 12.856728 5.778100 6.575076 6.176299 5.531639 42 H 11.823686 4.719349 3.650928 2.549126 6.701421 43 H 6.632346 5.176369 4.580336 5.216323 5.924738 44 H 11.079106 6.855833 4.775705 5.182992 7.043040 45 H 4.584758 6.848548 5.916267 7.000649 6.630341 46 H 4.602419 5.546947 4.307099 5.827720 3.809071 47 H 2.670549 8.961737 7.668973 9.029389 8.124997 48 H 2.672845 8.031247 6.531333 8.177531 6.058467 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081174 4.634552 2.417974 0.000000 40 H 5.014507 6.217107 6.009885 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201185 7.013105 4.499984 5.239774 4.198416 43 H 6.851318 5.681491 6.554661 8.256401 9.349852 44 H 7.084250 8.241198 3.660988 4.503364 6.693397 45 H 7.965633 6.714204 7.399037 9.219553 11.192505 46 H 5.501231 4.985450 4.180639 5.836432 9.387942 47 H 9.694042 8.522948 8.729786 10.630681 13.272387 48 H 7.810849 7.252999 6.257832 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448615 4.162932 9.269420 0.000000 45 H 11.588276 9.300134 2.293883 10.228312 0.000000 46 H 8.327659 7.851336 4.769596 7.336166 4.296035 47 H 13.103418 11.190461 4.728489 11.396062 2.463270 48 H 10.347335 10.043500 6.330151 8.910775 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836189427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292580580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000583 -0.000000299 2 9 0.000000110 -0.000000045 0.000000215 3 9 -0.000000148 0.000000878 0.000000517 4 8 -0.000000051 0.000000215 0.000000126 5 7 0.000000234 -0.000000100 0.000000786 6 7 -0.000000006 -0.000000183 -0.000000376 7 7 0.000000359 0.000000280 0.000000497 8 7 0.000000571 0.000000036 0.000001015 9 7 -0.000000141 -0.000000465 -0.000000577 10 6 -0.000000003 0.000000137 0.000000082 11 6 -0.000000119 -0.000000003 -0.000000275 12 6 0.000000166 -0.000000162 0.000000234 13 6 -0.000000006 0.000000361 0.000000258 14 6 -0.000000297 0.000000239 -0.000000396 15 6 0.000000021 -0.000000201 -0.000000325 16 6 -0.000000088 0.000000224 0.000000264 17 6 -0.000000246 0.000000628 0.000000201 18 6 -0.000000056 -0.000000466 -0.000000417 19 6 -0.000000075 0.000000419 0.000000292 20 6 -0.000000248 0.000000798 0.000000421 21 6 0.000000157 0.000000250 0.000000698 22 6 0.000000140 -0.000000674 -0.000000447 23 6 -0.000000168 0.000000698 0.000000402 24 6 0.000000072 -0.000000476 -0.000000365 25 6 0.000000038 0.000000399 0.000001084 26 6 0.000000024 -0.000000686 -0.000000609 27 6 -0.000000175 -0.000000246 -0.000000337 28 6 -0.000000022 -0.000000764 -0.000000433 29 6 -0.000000209 -0.000000187 -0.000000548 30 6 -0.000000093 -0.000000488 -0.000000446 31 6 0.000000332 -0.000000302 -0.000000776 32 1 -0.000000094 -0.000000091 -0.000000194 33 1 0.000000284 -0.000000183 0.000000237 34 1 0.000000216 -0.000000253 0.000000283 35 1 -0.000000326 0.000000322 -0.000000383 36 1 -0.000000367 0.000000403 -0.000000328 37 1 -0.000000350 0.000000136 -0.000000609 38 1 -0.000000026 0.000000383 0.000000343 39 1 -0.000000203 0.000000711 0.000000263 40 1 0.000000009 0.000000330 0.000000349 41 1 -0.000000299 0.000001032 0.000000458 42 1 0.000000439 -0.000000123 0.000000716 43 1 0.000000184 -0.000000898 -0.000000542 44 1 0.000000310 0.000000424 0.000001118 45 1 0.000000135 -0.000000856 -0.000000703 46 1 -0.000000139 -0.000000025 -0.000000312 47 1 0.000000142 -0.000000853 -0.000000736 48 1 -0.000000133 0.000000009 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000048 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 93 DE= -1.14D-11 DEPred=-2.78D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00343 0.00374 0.00545 0.00580 Eigenvalues --- 0.00862 0.01003 0.01331 0.01443 0.01514 Eigenvalues --- 0.01816 0.01878 0.01902 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02180 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02490 0.02508 0.02656 0.02799 0.03975 Eigenvalues --- 0.04239 0.04879 0.05094 0.05430 0.05624 Eigenvalues --- 0.05676 0.05708 0.05988 0.06453 0.06657 Eigenvalues --- 0.07354 0.07987 0.08308 0.09242 0.12538 Eigenvalues --- 0.14657 0.15386 0.15804 0.15945 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16011 Eigenvalues --- 0.16027 0.16083 0.16169 0.16796 0.17133 Eigenvalues --- 0.17440 0.19508 0.20515 0.22025 0.22268 Eigenvalues --- 0.22680 0.22811 0.23382 0.23880 0.24097 Eigenvalues --- 0.24556 0.24625 0.24806 0.24998 0.25124 Eigenvalues --- 0.25139 0.25348 0.25866 0.26322 0.27641 Eigenvalues --- 0.27757 0.28926 0.29683 0.30805 0.31750 Eigenvalues --- 0.32940 0.33128 0.34231 0.34449 0.34457 Eigenvalues --- 0.34555 0.34676 0.34756 0.34827 0.35341 Eigenvalues --- 0.35346 0.35356 0.35460 0.35478 0.35535 Eigenvalues --- 0.35699 0.35901 0.35955 0.36075 0.36228 Eigenvalues --- 0.37003 0.41225 0.41767 0.42465 0.42824 Eigenvalues --- 0.43452 0.44763 0.44836 0.45353 0.46083 Eigenvalues --- 0.46473 0.47040 0.47186 0.47466 0.47681 Eigenvalues --- 0.48174 0.49122 0.49657 0.51455 0.52352 Eigenvalues --- 0.53270 0.53732 0.54898 0.56280 0.60632 Eigenvalues --- 0.64870 0.67459 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.28220546D-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: 0.68237 0.31763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 -0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.895151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621703 2 9 0 -3.554166 -0.958778 1.771964 3 9 0 -6.963782 -0.889614 -1.441937 4 8 0 -0.771347 0.245922 -1.229448 5 7 0 -2.101972 1.983026 0.745711 6 7 0 1.547139 -1.082995 0.259973 7 7 0 -1.827012 2.687798 -0.372867 8 7 0 -3.686374 3.488526 0.624298 9 7 0 8.584640 0.992312 -1.721476 10 6 0 -1.491789 -0.228670 -0.118116 11 6 0 -0.879068 -1.600215 0.290943 12 6 0 -1.349062 0.787609 1.042885 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803570 -2.548619 -0.906795 15 6 0 0.480110 -1.430932 0.907695 16 6 0 -3.931950 -0.771252 0.483794 17 6 0 -3.423573 -0.236785 -1.772293 18 6 0 2.643293 -0.980270 1.083769 19 6 0 -5.275576 -0.934684 0.187749 20 6 0 -4.761709 -0.391399 -2.121650 21 6 0 -3.218929 2.462670 1.314824 22 6 0 2.395877 -1.261428 2.404870 23 6 0 -5.668769 -0.737678 -1.129740 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805272 3.579438 -0.398364 26 6 0 5.127238 -0.656728 1.224546 27 6 0 3.959583 -0.086143 -0.813467 28 6 0 6.326035 -0.253734 0.657984 29 6 0 5.153752 0.318080 -1.390309 30 6 0 6.345018 0.238207 -0.655522 31 6 0 7.579644 0.653805 -1.243932 32 1 0 -1.545337 -2.022944 1.050763 33 1 0 -0.293429 1.048735 1.149665 34 1 0 -1.717348 0.385031 1.985324 35 1 0 -0.124127 -2.144593 -1.658521 36 1 0 -1.791732 -2.677195 -1.356501 37 1 0 -0.434532 -3.527909 -0.590894 38 1 0 -0.965737 1.199992 -1.302734 39 1 0 -2.690566 0.027787 -2.526458 40 1 0 -5.988685 -1.203354 0.958379 41 1 0 -5.104448 -0.247450 -3.140512 42 1 0 -3.640794 2.041817 2.216535 43 1 0 3.077524 -1.238511 3.243618 44 1 0 -2.874539 4.321622 -1.181309 45 1 0 5.129656 -1.051892 2.235746 46 1 0 3.029808 -0.028427 -1.369678 47 1 0 7.251784 -0.321579 1.220407 48 1 0 5.173449 0.698042 -2.406844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998681 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059375 4.790870 7 N 5.881573 4.569560 6.350369 2.794802 1.350379 8 N 7.089610 4.594902 5.846267 4.737957 2.188973 9 N 9.349293 12.781294 15.664393 9.398600 11.012365 10 C 3.820453 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595792 2.905840 6.364942 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422605 2.827448 14 C 3.952139 4.155613 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607566 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575353 21 C 5.875427 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050909 5.788777 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074722 6.554352 25 C 7.021847 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710970 27 C 4.964234 7.993896 10.970891 4.760778 6.592037 28 C 6.083332 9.967769 13.469716 7.361039 8.720212 29 C 6.283836 9.351908 12.177677 5.927722 7.744686 30 C 6.763166 10.262520 13.379634 7.139475 8.738392 31 C 8.188652 11.647222 14.626435 8.360959 9.972923 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263168 3.879403 7.413987 2.555992 2.075309 34 H 3.271463 2.285879 6.394990 3.353958 2.058681 35 H 4.393232 4.993952 6.957209 2.513476 5.170052 36 H 4.824480 3.980756 5.472919 3.098701 5.121836 37 H 3.893433 4.681415 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353138 0.976425 2.469878 39 H 6.418758 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393757 42 H 5.761687 3.034587 5.746299 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084873 6.591284 44 H 7.968114 6.088213 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965179 7.982942 46 H 4.883532 7.354195 10.030888 3.813622 5.903895 47 H 6.790837 10.838763 14.473875 8.408001 9.645169 48 H 7.106844 9.817268 12.278602 6.077110 8.032530 6 7 8 9 10 6 N 0.000000 7 N 5.099438 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634656 12.740154 0.000000 10 C 3.179294 2.946703 4.380060 10.275990 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535547 2.417334 3.596275 10.313197 1.549554 13 C 4.624164 3.312940 4.119680 11.709764 1.531703 14 C 3.005867 5.362143 6.863084 10.066796 2.545157 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492513 4.138800 4.269164 12.831149 2.571201 17 C 5.436373 3.613944 4.437415 12.071057 2.543256 18 C 1.375043 5.963232 7.761825 6.860036 4.371308 19 C 6.824710 5.032819 4.720268 14.123174 3.861225 20 C 6.778790 4.599146 4.873438 13.423852 3.838359 21 C 6.033229 2.199185 1.322011 12.276209 3.504232 22 C 2.313607 6.414437 7.919992 7.772185 4.748263 23 C 7.356621 5.202484 4.986716 14.370201 4.327774 24 C 2.446590 6.672725 8.631302 5.392573 5.466036 25 C 6.412111 1.323882 1.352939 11.754741 4.038002 26 C 3.732186 7.880303 9.758237 4.832391 6.767385 27 C 2.822388 6.432229 8.561898 4.835152 5.497389 28 C 4.866614 8.728542 10.688965 3.509381 7.856293 29 C 4.206435 7.441897 9.605114 3.512157 6.788272 30 C 5.059975 8.535952 10.622210 2.592457 7.869074 31 C 6.455178 9.663388 11.766440 1.163035 9.183525 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953560 2.712289 4.211967 9.330956 2.162198 34 H 3.973514 3.297852 3.919329 10.965405 2.202718 35 H 2.756945 5.282493 7.045062 9.256714 2.813203 36 H 4.037639 5.454534 6.747544 11.012156 2.760224 37 H 3.260153 6.373504 7.828252 10.151653 3.496611 38 H 3.737463 1.954486 4.043848 9.561808 1.929021 39 H 5.191934 3.529779 4.784936 11.344980 2.702396 40 H 7.569076 5.850881 5.236982 14.979465 4.725561 41 H 7.516984 5.197800 5.490195 13.818169 4.710258 42 H 6.364530 3.226778 2.151805 12.886839 3.901786 43 H 3.356844 7.249093 8.657715 7.743194 5.761915 44 H 7.130106 2.102444 2.147869 11.945244 4.873144 45 H 4.091340 8.317774 10.046618 5.636958 7.075443 46 H 2.442577 5.653337 7.839133 5.658783 4.695886 47 H 5.834823 9.696361 11.598084 3.486759 8.845923 48 H 4.840881 7.556629 9.770931 3.491783 7.107916 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728292 4.801093 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385980 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476767 6.968533 5.316926 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637889 8.276401 6.579996 4.721820 27 C 5.188900 5.691327 6.947886 5.362847 4.108234 28 C 7.339022 7.754977 9.366533 7.651555 5.968500 29 C 6.549914 6.958986 8.211054 6.628834 5.493887 30 C 7.514187 7.898437 9.341689 7.676709 6.294983 31 C 8.887421 9.217876 10.634235 8.980393 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580772 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342570 7.142229 5.831398 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839625 8.562703 6.878875 4.850326 46 H 4.528519 5.065657 6.081799 4.610902 3.695186 47 H 8.283089 8.673890 10.361678 8.624003 6.869062 48 H 7.013772 7.379146 8.447633 6.965322 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802416 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992095 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862450 7.702589 1.467792 9.215988 9.078861 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026740 7.446679 2.476205 9.327949 8.824141 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340711 8.603737 3.756219 10.622174 9.967677 30 C 10.389087 9.843687 4.267622 11.710039 11.220754 31 C 11.727430 11.051837 5.697014 13.031873 12.416596 32 H 2.753925 3.832463 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199275 5.170900 35 H 4.579857 3.813006 4.066254 5.604464 4.979492 36 H 3.405853 2.965028 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332201 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064412 3.955762 5.098710 43 H 7.547694 8.272066 2.218150 8.899715 9.537152 44 H 5.461507 4.629230 7.980420 5.938691 5.163160 45 H 9.233676 9.480848 2.741200 10.605512 10.828769 46 H 7.242460 6.469284 2.659850 8.498605 7.836131 47 H 11.216983 11.087230 4.657331 12.584794 12.469893 48 H 9.665552 8.670948 4.626317 10.889437 9.998779 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807851 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231827 7.962369 0.000000 26 C 8.910516 3.036307 11.050022 1.402751 9.138033 27 C 7.909305 3.766187 9.655552 1.402996 7.705326 28 C 9.945684 4.417375 12.136947 2.424393 9.959409 29 C 9.056423 4.950162 10.877016 2.424381 8.658318 30 C 10.014968 5.216380 12.062683 2.800119 9.744627 31 C 11.244039 6.622183 13.321776 4.229540 10.822236 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760952 6.105836 4.568854 3.887184 34 H 2.649698 4.450334 5.155368 5.915382 4.131559 35 H 6.296463 4.862258 5.744743 4.853030 6.445235 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703483 5.955920 5.380499 7.494788 38 H 3.677341 5.577219 5.089498 5.509245 3.140627 39 H 4.578567 7.200832 3.377343 7.303193 4.142000 40 H 4.608507 8.508619 2.163202 9.947131 5.903387 41 H 5.545264 9.382659 2.145225 9.744565 5.239338 42 H 1.080819 6.883916 4.799566 8.189712 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431130 44 H 3.131292 8.473984 5.779870 8.548413 1.081036 45 H 9.104894 2.747008 11.315087 2.163252 9.557762 46 H 7.242847 4.021115 8.730742 2.146168 6.928802 47 H 10.834979 5.085872 13.139140 3.409993 10.907920 48 H 9.348622 5.891266 11.011175 3.410030 8.717592 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819746 6.764280 6.054512 6.927095 34 H 6.965085 6.346872 8.177155 7.655808 8.485127 35 H 6.172735 4.650594 7.109581 5.830326 6.966605 36 H 7.656125 6.331356 8.708011 7.563899 8.671658 37 H 6.517115 5.586013 7.614800 6.830784 7.755650 38 H 6.852656 5.113933 7.689452 6.183332 7.402099 39 H 8.698083 6.868173 9.566557 7.931484 9.229651 40 H 11.132538 10.166398 12.354933 11.488473 12.522101 41 H 11.131426 9.359371 12.045105 10.421790 11.726096 42 H 9.227382 8.454281 10.345836 9.660468 10.546003 43 H 2.935379 4.308819 4.267097 5.311024 5.297217 44 H 9.726281 8.140573 10.438747 8.973600 10.097077 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238359 3.318473 0.000000 34 H 9.845527 2.588693 1.779431 0.000000 35 H 8.206766 3.061839 4.255810 4.713275 0.000000 36 H 9.946403 2.506726 4.733744 4.533272 1.776454 37 H 9.063124 2.488744 4.898482 4.857326 1.774752 38 H 8.563021 4.032641 2.547379 3.469929 3.467151 39 H 10.368896 4.279434 4.505827 4.629358 3.472629 40 H 13.870789 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778100 6.575075 6.176299 5.531640 42 H 11.823690 4.719348 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580334 5.216320 5.924738 44 H 11.079113 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916253 7.000637 6.630350 46 H 4.602419 5.546944 4.307119 5.827734 3.809055 47 H 2.670549 8.961739 7.668964 9.029381 8.125003 48 H 2.672845 8.031245 6.531347 8.177542 6.058454 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634552 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198415 43 H 6.851318 5.681493 6.554661 8.256400 9.349850 44 H 7.084250 8.241199 3.660989 4.503364 6.693395 45 H 7.965642 6.714218 7.399029 9.219553 11.192502 46 H 5.501218 4.985432 4.180655 5.836436 9.387946 47 H 9.694048 8.522958 8.729781 10.630681 13.272385 48 H 7.810838 7.252985 6.257845 7.893433 11.812420 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425161 7.546605 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588276 9.300118 2.293878 10.228296 0.000000 46 H 8.327662 7.851355 4.769599 7.336193 4.296035 47 H 13.103418 11.190450 4.728487 11.396051 2.463270 48 H 10.347337 10.043518 6.330155 8.910801 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835587881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291979066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1594 1394. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000000565 -0.000000426 2 9 0.000000107 -0.000000030 0.000000162 3 9 -0.000000216 0.000000867 0.000000494 4 8 -0.000000087 0.000000320 0.000000134 5 7 0.000000277 0.000000054 0.000000561 6 7 -0.000000147 -0.000000235 -0.000000306 7 7 0.000000193 0.000000241 0.000000717 8 7 0.000000326 0.000000239 0.000001041 9 7 -0.000000047 -0.000000428 -0.000000627 10 6 -0.000000041 0.000000157 0.000000133 11 6 -0.000000039 -0.000000030 -0.000000158 12 6 0.000000183 -0.000000122 0.000000285 13 6 -0.000000073 0.000000324 0.000000250 14 6 -0.000000298 0.000000256 -0.000000384 15 6 -0.000000074 -0.000000212 -0.000000328 16 6 0.000000010 0.000000240 0.000000208 17 6 -0.000000167 0.000000625 0.000000288 18 6 0.000000123 -0.000000438 -0.000000441 19 6 -0.000000074 0.000000416 0.000000307 20 6 -0.000000230 0.000000806 0.000000377 21 6 0.000000355 0.000000005 0.000000787 22 6 0.000000106 -0.000000678 -0.000000444 23 6 -0.000000150 0.000000696 0.000000450 24 6 -0.000000012 -0.000000426 -0.000000565 25 6 0.000000366 0.000000215 0.000000930 26 6 0.000000054 -0.000000702 -0.000000599 27 6 0.000000014 -0.000000182 -0.000000365 28 6 0.000000105 -0.000000645 -0.000000755 29 6 -0.000000053 -0.000000211 -0.000000351 30 6 -0.000000057 -0.000000422 -0.000000603 31 6 -0.000000206 -0.000000496 -0.000000494 32 1 -0.000000059 -0.000000078 -0.000000236 33 1 0.000000183 -0.000000196 0.000000237 34 1 0.000000239 -0.000000220 0.000000239 35 1 -0.000000343 0.000000300 -0.000000384 36 1 -0.000000347 0.000000397 -0.000000330 37 1 -0.000000353 0.000000140 -0.000000633 38 1 0.000000009 0.000000315 0.000000314 39 1 -0.000000234 0.000000700 0.000000276 40 1 0.000000005 0.000000331 0.000000355 41 1 -0.000000303 0.000001030 0.000000446 42 1 0.000000393 -0.000000127 0.000000766 43 1 0.000000240 -0.000000889 -0.000000492 44 1 0.000000265 0.000000478 0.000001099 45 1 0.000000141 -0.000000916 -0.000000644 46 1 -0.000000104 0.000000001 -0.000000270 47 1 0.000000093 -0.000000899 -0.000000731 48 1 -0.000000162 -0.000000008 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000030 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 94 DE= 4.77D-11 DEPred=-5.90D-12 R=-8.10D+00 Trust test=-8.10D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00321 0.00365 0.00542 0.00560 Eigenvalues --- 0.00848 0.01001 0.01300 0.01445 0.01515 Eigenvalues --- 0.01816 0.01876 0.01903 0.02046 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02488 0.02508 0.02655 0.02799 0.03975 Eigenvalues --- 0.04238 0.04877 0.05092 0.05431 0.05622 Eigenvalues --- 0.05675 0.05709 0.05983 0.06442 0.06637 Eigenvalues --- 0.07354 0.07979 0.08300 0.09240 0.12519 Eigenvalues --- 0.14649 0.15362 0.15785 0.15938 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16011 Eigenvalues --- 0.16026 0.16082 0.16169 0.16773 0.17131 Eigenvalues --- 0.17452 0.19523 0.20500 0.22011 0.22243 Eigenvalues --- 0.22662 0.22763 0.23371 0.23880 0.24087 Eigenvalues --- 0.24560 0.24628 0.24808 0.24997 0.25113 Eigenvalues --- 0.25139 0.25342 0.25863 0.26320 0.27642 Eigenvalues --- 0.27741 0.28907 0.29682 0.30787 0.31723 Eigenvalues --- 0.32933 0.33147 0.34227 0.34449 0.34456 Eigenvalues --- 0.34555 0.34665 0.34754 0.34829 0.35341 Eigenvalues --- 0.35349 0.35354 0.35460 0.35475 0.35535 Eigenvalues --- 0.35702 0.35901 0.35952 0.36077 0.36211 Eigenvalues --- 0.37003 0.41275 0.41797 0.42485 0.42817 Eigenvalues --- 0.43418 0.44705 0.44829 0.45358 0.46093 Eigenvalues --- 0.46468 0.47025 0.47156 0.47457 0.47689 Eigenvalues --- 0.48174 0.49123 0.49655 0.51441 0.52374 Eigenvalues --- 0.53248 0.53728 0.54893 0.56276 0.60616 Eigenvalues --- 0.64807 0.67450 1.26643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.38693126D-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= 1.65812223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11968 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 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3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95721 D90 0.18733 0.00000 0.00000 0.00005 0.00005 0.18738 D91 0.20192 0.00000 0.00000 0.00005 0.00005 0.20197 D92 -2.93668 0.00000 0.00000 0.00005 0.00005 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.157198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671827 2.621709 2 9 0 -3.554166 -0.958767 1.771969 3 9 0 -6.963781 -0.889621 -1.441933 4 8 0 -0.771346 0.245916 -1.229450 5 7 0 -2.101970 1.983030 0.745700 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372880 8 7 0 -3.686376 3.488525 0.624275 9 7 0 8.584637 0.992322 -1.721471 10 6 0 -1.491789 -0.228671 -0.118115 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349061 0.787614 1.042880 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906783 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423572 -0.236795 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761708 -0.391411 -2.121648 21 6 0 -3.218930 2.462674 1.314808 22 6 0 2.395879 -1.261422 2.404873 23 6 0 -5.668768 -0.737684 -1.129736 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805271 3.579433 -0.398385 26 6 0 5.127246 -0.656779 1.224528 27 6 0 3.959575 -0.086092 -0.813448 28 6 0 6.326042 -0.253782 0.657967 29 6 0 5.153743 0.318134 -1.390288 30 6 0 6.345017 0.238212 -0.655519 31 6 0 7.579642 0.653813 -1.243927 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293428 1.048740 1.149659 34 1 0 -1.717347 0.385041 1.985322 35 1 0 -0.124129 -2.144601 -1.658512 36 1 0 -1.791734 -2.677203 -1.356487 37 1 0 -0.434533 -3.527913 -0.590878 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690565 0.027773 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104447 -0.247467 -3.140512 42 1 0 -3.640797 2.041825 2.216520 43 1 0 3.077527 -1.238499 3.243620 44 1 0 -2.874538 4.321613 -1.181335 45 1 0 5.129668 -1.051989 2.235710 46 1 0 3.029794 -0.028339 -1.369644 47 1 0 7.251797 -0.321668 1.220375 48 1 0 5.173434 0.698138 -2.406808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790870 7 N 5.881574 4.569559 6.350371 2.794802 1.350379 8 N 7.089614 4.594898 5.846261 4.737954 2.188973 9 N 9.349290 12.781291 15.664392 9.398597 11.012357 10 C 3.820454 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468088 5.732487 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050910 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068319 5.074721 6.554352 25 C 7.021850 5.085916 6.193113 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452151 7.710994 27 C 4.964232 7.993887 10.970887 4.760767 6.592005 28 C 6.083331 9.967774 13.469717 7.361044 8.720231 29 C 6.283834 9.351899 12.177674 5.927712 7.744656 30 C 6.763164 10.262518 13.379633 7.139473 8.738386 31 C 8.188650 11.647220 14.626434 8.360957 9.972916 32 H 2.800028 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879402 7.413987 2.555991 2.075308 34 H 3.271465 2.285879 6.394992 3.353958 2.058681 35 H 4.393232 4.993952 6.957207 2.513475 5.170051 36 H 4.824480 3.980757 5.472917 3.098702 5.121836 37 H 3.893432 4.681417 7.093375 3.842265 5.910776 38 H 5.155362 4.562237 6.353139 0.976425 2.469878 39 H 6.418758 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034581 5.746293 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084872 6.591285 44 H 7.968116 6.088210 6.629237 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965189 7.982986 46 H 4.883530 7.354179 10.030881 3.813599 5.903837 47 H 6.790837 10.838773 14.473878 8.408010 9.645202 48 H 7.106841 9.817255 12.278597 6.077095 8.032481 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634647 12.740146 0.000000 10 C 3.179293 2.946703 4.380057 10.275988 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535547 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119675 11.709762 1.531702 14 C 3.005866 5.362142 6.863080 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269159 12.831147 2.571201 17 C 5.436372 3.613945 4.437410 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720262 14.123172 3.861224 20 C 6.778789 4.599148 4.873432 13.423852 3.838359 21 C 6.033229 2.199185 1.322011 12.276202 3.504229 22 C 2.313607 6.414439 7.919997 7.772181 4.748264 23 C 7.356620 5.202486 4.986710 14.370200 4.327774 24 C 2.446590 6.672724 8.631303 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754731 4.038000 26 C 3.732182 7.880328 9.758267 4.832391 6.767391 27 C 2.822393 6.432193 8.561863 4.835151 5.497379 28 C 4.866612 8.728561 10.688991 3.509380 7.856298 29 C 4.206439 7.441863 9.605079 3.512157 6.788263 30 C 5.059976 8.535945 10.622206 2.592457 7.869073 31 C 6.455178 9.663380 11.766433 1.163035 9.183523 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953560 2.712287 4.211968 9.330949 2.162197 34 H 3.973514 3.297852 3.919329 10.965399 2.202718 35 H 2.756944 5.282491 7.045057 9.256720 2.813202 36 H 4.037639 5.454534 6.747539 11.012162 2.760225 37 H 3.260153 6.373504 7.828249 10.151660 3.496611 38 H 3.737462 1.954486 4.043845 9.561804 1.929022 39 H 5.191932 3.529781 4.784932 11.344979 2.702396 40 H 7.569076 5.850882 5.236977 14.979463 4.725561 41 H 7.516982 5.197803 5.490190 13.818168 4.710258 42 H 6.364530 3.226778 2.151805 12.886833 3.901783 43 H 3.356844 7.249093 8.657720 7.743187 5.761915 44 H 7.130105 2.102444 2.147869 11.945234 4.873142 45 H 4.091333 8.317819 10.046673 5.636958 7.075454 46 H 2.442587 5.653270 7.839068 5.658782 4.695867 47 H 5.834819 9.696395 11.598127 3.486759 8.845932 48 H 4.840887 7.556574 9.770873 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396477 5.990202 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476767 6.968533 5.316926 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151215 6.637908 8.276405 6.579981 4.721817 27 C 5.188904 5.691303 6.947879 5.362867 4.108237 28 C 7.339019 7.754991 9.366537 7.651545 5.968498 29 C 6.549919 6.958964 8.211048 6.628852 5.493889 30 C 7.514188 7.898433 9.341687 7.676712 6.294983 31 C 8.887422 9.217871 10.634234 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728032 39 H 3.724199 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545711 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796292 7.180838 6.979217 45 H 6.339366 6.839658 8.562710 6.878846 4.850319 46 H 4.528528 5.065612 6.081785 4.610940 3.695192 47 H 8.283084 8.673914 10.361685 8.623984 6.869059 48 H 7.013779 7.379112 8.447623 6.965352 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105995 6.802418 4.128205 4.726013 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579966 4.102867 7.257722 5.179113 4.750251 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026733 7.446674 2.476205 9.327943 8.824136 28 C 10.272512 10.047956 3.777795 11.631091 11.431685 29 C 9.340705 8.603732 3.756219 10.622169 9.967674 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727429 11.051836 5.697012 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657472 4.199276 5.170901 35 H 4.579856 3.813003 4.066253 5.604463 4.979489 36 H 3.405852 2.965026 5.338905 4.190252 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598904 7.064415 3.955755 5.098705 43 H 7.547695 8.272066 2.218150 8.899717 9.537152 44 H 5.461504 4.629228 7.980421 5.938689 5.163158 45 H 9.233684 9.480851 2.741199 10.605517 10.828770 46 H 7.242447 6.469274 2.659850 8.498595 7.836124 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665542 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807852 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231825 7.962368 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138061 27 C 7.909274 3.766183 9.655547 1.402996 7.705289 28 C 9.945706 4.417375 12.136949 2.424393 9.959433 29 C 9.056393 4.950157 10.877012 2.424381 8.658282 30 C 10.014964 5.216377 12.062682 2.800118 9.744621 31 C 11.244033 6.622180 13.321775 4.229539 10.822228 32 H 4.794930 4.236353 4.838304 5.688421 5.922336 33 H 3.253467 3.760955 6.105836 4.568854 3.887184 34 H 2.649698 4.450336 5.155369 5.915382 4.131559 35 H 6.296460 4.862258 5.744740 4.853030 6.445232 36 H 5.965822 5.804169 4.341030 6.371066 6.410203 37 H 6.875437 4.703481 5.955918 5.380498 7.494786 38 H 3.677339 5.577220 5.089499 5.509244 3.140624 39 H 4.578564 7.200832 3.377343 7.303192 4.141998 40 H 4.608502 8.508620 2.163202 9.947131 5.903384 41 H 5.545261 9.382659 2.145225 9.744563 5.239336 42 H 1.080819 6.883922 4.799560 8.189714 3.146438 43 H 7.554096 1.081048 9.791565 2.946808 8.431132 44 H 3.131292 8.473987 5.779868 8.548413 1.081036 45 H 9.104944 2.747013 11.315090 2.163252 9.557813 46 H 7.242788 4.021110 8.730734 2.146168 6.928733 47 H 10.835018 5.085874 13.139144 3.409993 10.907960 48 H 9.348571 5.891261 11.011169 3.410030 8.717531 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683142 4.819716 6.764297 6.054485 6.927090 34 H 6.965102 6.346851 8.177168 7.655788 8.485123 35 H 6.172720 4.650617 7.109570 5.830347 6.966610 36 H 7.656111 6.331374 8.708002 7.563917 8.671662 37 H 6.517092 5.586041 7.614783 6.830810 7.755654 38 H 6.852670 5.113911 7.689463 6.183312 7.402095 39 H 8.698085 6.868168 9.566559 7.931480 9.229650 40 H 11.132542 10.166392 12.354936 11.488467 12.522100 41 H 11.131426 9.359367 12.045105 10.421788 11.726095 42 H 9.227409 8.454252 10.345858 9.660440 10.545999 43 H 2.935383 4.308811 4.267097 5.311015 5.297211 44 H 9.726310 8.140534 10.438771 8.973561 10.097071 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588695 1.779431 0.000000 35 H 8.206772 3.061839 4.255810 4.713275 0.000000 36 H 9.946408 2.506726 4.733745 4.533273 1.776454 37 H 9.063129 2.488744 4.898482 4.857327 1.774752 38 H 8.563017 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505827 4.629359 3.472626 40 H 13.870787 4.519248 6.127351 4.671393 6.490541 41 H 12.856728 5.778099 6.575076 6.176301 5.531636 42 H 11.823685 4.719346 3.650930 2.549127 6.701417 43 H 6.632342 5.176370 4.580336 5.216322 5.924739 44 H 11.079104 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848542 5.916295 7.000669 6.630321 46 H 4.602419 5.546952 4.307063 5.827695 3.809100 47 H 2.670549 8.961734 7.668993 9.029403 8.124985 48 H 2.672844 8.031252 6.531306 8.177511 6.058489 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014507 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239771 4.198408 43 H 6.851318 5.681492 6.554660 8.256400 9.349852 44 H 7.084247 8.241196 3.660987 4.503362 6.693393 45 H 7.965615 6.714174 7.399052 9.219555 11.192509 46 H 5.501253 4.985484 4.180612 5.836427 9.387935 47 H 9.694031 8.522929 8.729799 10.630684 13.272391 48 H 7.810868 7.253026 6.257813 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425161 7.546611 0.000000 44 H 5.448611 4.162932 9.269420 0.000000 45 H 11.588276 9.300168 2.293894 10.228348 0.000000 46 H 8.327656 7.851301 4.769588 7.336121 4.296035 47 H 13.103420 11.190488 4.728491 11.396093 2.463271 48 H 10.347334 10.043471 6.330144 8.910735 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838773108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295163868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2234 2063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2254 83. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000604 -0.000000263 2 9 0.000000093 -0.000000048 0.000000190 3 9 -0.000000150 0.000000881 0.000000519 4 8 -0.000000040 0.000000180 0.000000126 5 7 0.000000158 -0.000000156 0.000000846 6 7 0.000000055 -0.000000123 -0.000000387 7 7 0.000000362 0.000000255 0.000000445 8 7 0.000000632 -0.000000021 0.000000988 9 7 -0.000000049 -0.000000429 -0.000000614 10 6 0.000000026 0.000000139 0.000000051 11 6 -0.000000190 0.000000058 -0.000000289 12 6 0.000000221 -0.000000145 0.000000248 13 6 -0.000000031 0.000000359 0.000000255 14 6 -0.000000290 0.000000198 -0.000000406 15 6 0.000000044 -0.000000232 -0.000000326 16 6 -0.000000084 0.000000227 0.000000281 17 6 -0.000000255 0.000000629 0.000000206 18 6 -0.000000100 -0.000000486 -0.000000384 19 6 -0.000000045 0.000000420 0.000000319 20 6 -0.000000231 0.000000804 0.000000422 21 6 0.000000178 0.000000297 0.000000695 22 6 0.000000141 -0.000000676 -0.000000476 23 6 -0.000000188 0.000000690 0.000000381 24 6 0.000000058 -0.000000490 -0.000000329 25 6 -0.000000046 0.000000514 0.000001135 26 6 0.000000167 -0.000000656 -0.000000616 27 6 -0.000000143 -0.000000220 -0.000000445 28 6 -0.000000016 -0.000000674 -0.000000664 29 6 0.000000061 -0.000000187 -0.000000425 30 6 0.000000099 -0.000000438 -0.000000497 31 6 -0.000000193 -0.000000489 -0.000000537 32 1 -0.000000088 -0.000000074 -0.000000197 33 1 0.000000292 -0.000000194 0.000000251 34 1 0.000000207 -0.000000269 0.000000271 35 1 -0.000000319 0.000000332 -0.000000386 36 1 -0.000000366 0.000000408 -0.000000323 37 1 -0.000000351 0.000000131 -0.000000598 38 1 -0.000000048 0.000000387 0.000000355 39 1 -0.000000194 0.000000713 0.000000265 40 1 0.000000003 0.000000329 0.000000347 41 1 -0.000000303 0.000001032 0.000000455 42 1 0.000000448 -0.000000127 0.000000697 43 1 0.000000162 -0.000000908 -0.000000549 44 1 0.000000328 0.000000416 0.000001109 45 1 0.000000117 -0.000000831 -0.000000711 46 1 -0.000000161 -0.000000041 -0.000000302 47 1 0.000000043 -0.000000853 -0.000000756 48 1 -0.000000176 -0.000000026 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001135 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000053 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 95 DE= -3.64D-11 DEPred=-9.16D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00113 0.00347 0.00380 0.00548 0.00579 Eigenvalues --- 0.00860 0.01002 0.01332 0.01447 0.01515 Eigenvalues --- 0.01817 0.01877 0.01902 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02491 0.02508 0.02657 0.02800 0.03974 Eigenvalues --- 0.04239 0.04877 0.05095 0.05430 0.05624 Eigenvalues --- 0.05676 0.05709 0.05993 0.06460 0.06661 Eigenvalues --- 0.07360 0.07989 0.08310 0.09242 0.12546 Eigenvalues --- 0.14662 0.15410 0.15811 0.15943 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16028 0.16082 0.16169 0.16799 0.17133 Eigenvalues --- 0.17455 0.19514 0.20537 0.22028 0.22275 Eigenvalues --- 0.22672 0.22833 0.23382 0.23889 0.24098 Eigenvalues --- 0.24553 0.24629 0.24806 0.24998 0.25126 Eigenvalues --- 0.25148 0.25352 0.25866 0.26321 0.27648 Eigenvalues --- 0.27758 0.28935 0.29684 0.30800 0.31748 Eigenvalues --- 0.32939 0.33145 0.34230 0.34449 0.34456 Eigenvalues --- 0.34558 0.34667 0.34756 0.34831 0.35345 Eigenvalues --- 0.35351 0.35366 0.35461 0.35476 0.35536 Eigenvalues --- 0.35703 0.35901 0.35955 0.36073 0.36215 Eigenvalues --- 0.37012 0.41311 0.41825 0.42485 0.42817 Eigenvalues --- 0.43444 0.44753 0.44863 0.45339 0.46129 Eigenvalues --- 0.46464 0.47026 0.47186 0.47457 0.47688 Eigenvalues --- 0.48141 0.49144 0.49661 0.51516 0.52378 Eigenvalues --- 0.53262 0.53723 0.54890 0.56287 0.60639 Eigenvalues --- 0.64879 0.67504 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.23910733D-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: 0.36511 0.63489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 -0.00000 2.53642 R10 2.44875 0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.765246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671833 2.621705 2 9 0 -3.554166 -0.958773 1.771966 3 9 0 -6.963782 -0.889616 -1.441934 4 8 0 -0.771347 0.245920 -1.229449 5 7 0 -2.101971 1.983028 0.745707 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372872 8 7 0 -3.686374 3.488526 0.624290 9 7 0 8.584639 0.992316 -1.721474 10 6 0 -1.491789 -0.228670 -0.118116 11 6 0 -0.879068 -1.600215 0.290945 12 6 0 -1.349061 0.787611 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906791 15 6 0 0.480110 -1.430931 0.907697 16 6 0 -3.931949 -0.771251 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643293 -0.980270 1.083770 19 6 0 -5.275576 -0.934683 0.187751 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218929 2.462671 1.314818 22 6 0 2.395878 -1.261426 2.404871 23 6 0 -5.668769 -0.737680 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805271 3.579436 -0.398372 26 6 0 5.127241 -0.656747 1.224540 27 6 0 3.959580 -0.086124 -0.813460 28 6 0 6.326038 -0.253751 0.657978 29 6 0 5.153749 0.318100 -1.390301 30 6 0 6.345018 0.238209 -0.655521 31 6 0 7.579643 0.653809 -1.243929 32 1 0 -1.545338 -2.022942 1.050766 33 1 0 -0.293428 1.048737 1.149662 34 1 0 -1.717347 0.385035 1.985323 35 1 0 -0.124128 -2.144596 -1.658518 36 1 0 -1.791733 -2.677198 -1.356496 37 1 0 -0.434532 -3.527911 -0.590888 38 1 0 -0.965737 1.199989 -1.302737 39 1 0 -2.690566 0.027781 -2.526458 40 1 0 -5.988685 -1.203351 0.958382 41 1 0 -5.104448 -0.247457 -3.140512 42 1 0 -3.640794 2.041821 2.216530 43 1 0 3.077525 -1.238507 3.243619 44 1 0 -2.874538 4.321618 -1.181319 45 1 0 5.129660 -1.051928 2.235733 46 1 0 3.029803 -0.028394 -1.369665 47 1 0 7.251789 -0.321611 1.220396 48 1 0 5.173443 0.698078 -2.406830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998682 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059375 4.790870 7 N 5.881574 4.569559 6.350370 2.794802 1.350379 8 N 7.089611 4.594901 5.846265 4.737956 2.188973 9 N 9.349292 12.781292 15.664393 9.398599 11.012362 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595793 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952139 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875428 3.468090 5.732490 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074722 6.554351 25 C 7.021848 5.085917 6.193114 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710979 27 C 4.964234 7.993893 10.970890 4.760774 6.592025 28 C 6.083332 9.967770 13.469717 7.361041 8.720218 29 C 6.283835 9.351904 12.177677 5.927718 7.744675 30 C 6.763165 10.262519 13.379633 7.139475 8.738389 31 C 8.188651 11.647221 14.626435 8.360958 9.972920 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263169 3.879403 7.413987 2.555992 2.075309 34 H 3.271463 2.285879 6.394991 3.353958 2.058681 35 H 4.393232 4.993952 6.957209 2.513475 5.170052 36 H 4.824480 3.980757 5.472919 3.098701 5.121836 37 H 3.893433 4.681416 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353139 0.976425 2.469878 39 H 6.418758 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761688 3.034585 5.746297 4.830503 2.129496 43 H 2.451893 6.798774 11.086207 6.084873 6.591284 44 H 7.968115 6.088212 6.629238 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965183 7.982958 46 H 4.883532 7.354189 10.030886 3.813614 5.903873 47 H 6.790836 10.838766 14.473876 8.408004 9.645181 48 H 7.106843 9.817263 12.278601 6.077105 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634652 12.740150 0.000000 10 C 3.179294 2.946703 4.380059 10.275989 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535547 2.417334 3.596275 10.313194 1.549554 13 C 4.624163 3.312940 4.119678 11.709763 1.531703 14 C 3.005867 5.362143 6.863083 10.066798 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269162 12.831148 2.571201 17 C 5.436373 3.613944 4.437414 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032819 4.720266 14.123173 3.861225 20 C 6.778790 4.599147 4.873436 13.423852 3.838359 21 C 6.033229 2.199185 1.322011 12.276205 3.504231 22 C 2.313607 6.414438 7.919994 7.772183 4.748263 23 C 7.356621 5.202485 4.986714 14.370200 4.327774 24 C 2.446590 6.672725 8.631302 5.392572 5.466036 25 C 6.412110 1.323882 1.352939 11.754737 4.038001 26 C 3.732185 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432215 8.561884 4.835151 5.497386 28 C 4.866613 8.728549 10.688974 3.509380 7.856295 29 C 4.206437 7.441884 9.605100 3.512157 6.788268 30 C 5.059975 8.535949 10.622208 2.592457 7.869074 31 C 6.455178 9.663385 11.766436 1.163035 9.183524 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953560 2.712288 4.211967 9.330953 2.162198 34 H 3.973514 3.297852 3.919329 10.965402 2.202718 35 H 2.756945 5.282492 7.045060 9.256716 2.813202 36 H 4.037639 5.454534 6.747543 11.012158 2.760225 37 H 3.260153 6.373504 7.828251 10.151656 3.496611 38 H 3.737463 1.954486 4.043847 9.561806 1.929021 39 H 5.191934 3.529780 4.784935 11.344980 2.702396 40 H 7.569076 5.850881 5.236980 14.979464 4.725561 41 H 7.516984 5.197801 5.490194 13.818169 4.710258 42 H 6.364530 3.226778 2.151805 12.886836 3.901785 43 H 3.356844 7.249093 8.657717 7.743191 5.761915 44 H 7.130106 2.102444 2.147869 11.945240 4.873143 45 H 4.091338 8.317790 10.046638 5.636957 7.075447 46 H 2.442580 5.653312 7.839109 5.658782 4.695879 47 H 5.834821 9.696373 11.598099 3.486759 8.845926 48 H 4.840883 7.556609 9.770909 3.491782 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990204 5.385980 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579991 4.721819 27 C 5.188901 5.691318 6.947884 5.362854 4.108235 28 C 7.339021 7.754981 9.366535 7.651552 5.968499 29 C 6.549916 6.958977 8.211052 6.628841 5.493887 30 C 7.514188 7.898435 9.341688 7.676710 6.294983 31 C 8.887421 9.217873 10.634234 8.980395 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342571 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339371 6.839637 8.562706 6.878864 4.850323 46 H 4.528523 5.065640 6.081794 4.610916 3.695189 47 H 8.283087 8.673898 10.361681 8.623996 6.869061 48 H 7.013775 7.379133 8.447630 6.965333 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090145 9.070490 2.508881 10.458049 10.443118 27 C 8.026737 7.446678 2.476205 9.327947 8.824140 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340709 8.603736 3.756219 10.622172 9.967677 30 C 10.389086 9.843687 4.267621 11.710038 11.220754 31 C 11.727429 11.051837 5.697013 13.031872 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600170 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598907 7.064413 3.955759 5.098708 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938690 5.163159 45 H 9.233679 9.480850 2.741200 10.605514 10.828770 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665548 8.670946 4.626316 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807851 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962368 0.000000 26 C 8.910525 3.036307 11.050022 1.402751 9.138043 27 C 7.909293 3.766186 9.655551 1.402996 7.705312 28 C 9.945691 4.417375 12.136948 2.424393 9.959418 29 C 9.056411 4.950160 10.877015 2.424381 8.658305 30 C 10.014966 5.216379 12.062683 2.800119 9.744625 31 C 11.244036 6.622182 13.321776 4.229539 10.822232 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760953 6.105836 4.568853 3.887184 34 H 2.649698 4.450334 5.155369 5.915382 4.131559 35 H 6.296462 4.862258 5.744742 4.853030 6.445234 36 H 5.965825 5.804169 4.341031 6.371066 6.410205 37 H 6.875438 4.703483 5.955919 5.380499 7.494788 38 H 3.677341 5.577219 5.089499 5.509245 3.140626 39 H 4.578566 7.200832 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947131 5.903386 41 H 5.545263 9.382659 2.145225 9.744565 5.239337 42 H 1.080819 6.883918 4.799564 8.189712 3.146438 43 H 7.554093 1.081048 9.791564 2.946810 8.431130 44 H 3.131292 8.473986 5.779869 8.548413 1.081036 45 H 9.104912 2.747010 11.315088 2.163252 9.557781 46 H 7.242825 4.021113 8.730739 2.146168 6.928776 47 H 10.834993 5.085873 13.139142 3.409993 10.907934 48 H 9.348603 5.891264 11.011173 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819734 6.764286 6.054501 6.927092 34 H 6.965090 6.346864 8.177159 7.655800 8.485125 35 H 6.172730 4.650603 7.109577 5.830334 6.966607 36 H 7.656120 6.331363 8.708008 7.563906 8.671660 37 H 6.517107 5.586024 7.614794 6.830794 7.755652 38 H 6.852662 5.113925 7.689456 6.183325 7.402097 39 H 8.698084 6.868172 9.566558 7.931483 9.229651 40 H 11.132539 10.166396 12.354933 11.488471 12.522101 41 H 11.131426 9.359370 12.045106 10.421790 11.726096 42 H 9.227391 8.454270 10.345843 9.660457 10.546001 43 H 2.935381 4.308816 4.267097 5.311021 5.297215 44 H 9.726291 8.140558 10.438756 8.973585 10.097074 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318474 0.000000 34 H 9.845524 2.588694 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898482 4.857326 1.774752 38 H 8.563019 4.032642 2.547378 3.469929 3.467151 39 H 10.368896 4.279434 4.505827 4.629358 3.472628 40 H 13.870788 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778099 6.575076 6.176300 5.531639 42 H 11.823687 4.719348 3.650929 2.549126 6.701420 43 H 6.632346 5.176369 4.580335 5.216320 5.924739 44 H 11.079110 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848548 5.916268 7.000648 6.630340 46 H 4.602419 5.546947 4.307098 5.827719 3.809072 47 H 2.670549 8.961737 7.668974 9.029389 8.124996 48 H 2.672845 8.031248 6.531331 8.177530 6.058467 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851318 5.681493 6.554661 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965632 6.714202 7.399038 9.219554 11.192504 46 H 5.501231 4.985452 4.180639 5.836433 9.387942 47 H 9.694042 8.522947 8.729788 10.630682 13.272387 48 H 7.810850 7.253000 6.257833 7.893431 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448613 4.162932 9.269419 0.000000 45 H 11.588276 9.300135 2.293884 10.228315 0.000000 46 H 8.327660 7.851335 4.769595 7.336166 4.296035 47 H 13.103419 11.190463 4.728489 11.396066 2.463270 48 H 10.347337 10.043500 6.330151 8.910776 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836906462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293297501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000568 -0.000000426 2 9 0.000000097 -0.000000039 0.000000166 3 9 -0.000000201 0.000000871 0.000000503 4 8 -0.000000093 0.000000306 0.000000127 5 7 0.000000312 0.000000050 0.000000506 6 7 -0.000000074 -0.000000205 -0.000000334 7 7 0.000000145 0.000000235 0.000000741 8 7 0.000000322 0.000000265 0.000000988 9 7 -0.000000025 -0.000000420 -0.000000636 10 6 -0.000000010 0.000000148 0.000000127 11 6 -0.000000067 0.000000007 -0.000000179 12 6 0.000000191 -0.000000083 0.000000303 13 6 -0.000000063 0.000000333 0.000000209 14 6 -0.000000296 0.000000229 -0.000000391 15 6 -0.000000086 -0.000000242 -0.000000280 16 6 -0.000000015 0.000000240 0.000000240 17 6 -0.000000180 0.000000625 0.000000281 18 6 0.000000110 -0.000000435 -0.000000408 19 6 -0.000000060 0.000000415 0.000000322 20 6 -0.000000228 0.000000806 0.000000392 21 6 0.000000373 -0.000000030 0.000000819 22 6 0.000000118 -0.000000680 -0.000000471 23 6 -0.000000155 0.000000698 0.000000415 24 6 -0.000000055 -0.000000433 -0.000000550 25 6 0.000000370 0.000000248 0.000000943 26 6 0.000000044 -0.000000714 -0.000000576 27 6 -0.000000027 -0.000000192 -0.000000372 28 6 0.000000103 -0.000000673 -0.000000681 29 6 -0.000000107 -0.000000206 -0.000000374 30 6 -0.000000022 -0.000000415 -0.000000611 31 6 -0.000000146 -0.000000476 -0.000000525 32 1 -0.000000059 -0.000000071 -0.000000239 33 1 0.000000186 -0.000000210 0.000000239 34 1 0.000000234 -0.000000236 0.000000242 35 1 -0.000000335 0.000000311 -0.000000387 36 1 -0.000000351 0.000000401 -0.000000329 37 1 -0.000000355 0.000000140 -0.000000621 38 1 -0.000000006 0.000000307 0.000000330 39 1 -0.000000228 0.000000700 0.000000276 40 1 -0.000000001 0.000000330 0.000000353 41 1 -0.000000305 0.000001030 0.000000450 42 1 0.000000380 -0.000000128 0.000000778 43 1 0.000000222 -0.000000896 -0.000000505 44 1 0.000000268 0.000000469 0.000001107 45 1 0.000000137 -0.000000904 -0.000000657 46 1 -0.000000106 -0.000000007 -0.000000265 47 1 0.000000102 -0.000000895 -0.000000727 48 1 -0.000000161 -0.000000005 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 96 DE= 5.55D-11 DEPred=-1.77D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00320 0.00363 0.00543 0.00555 Eigenvalues --- 0.00848 0.01001 0.01295 0.01448 0.01515 Eigenvalues --- 0.01816 0.01875 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02252 0.02259 0.02266 0.02425 Eigenvalues --- 0.02488 0.02508 0.02655 0.02799 0.03974 Eigenvalues --- 0.04238 0.04876 0.05090 0.05433 0.05622 Eigenvalues --- 0.05675 0.05709 0.05985 0.06446 0.06637 Eigenvalues --- 0.07356 0.07981 0.08300 0.09239 0.12512 Eigenvalues --- 0.14652 0.15358 0.15782 0.15937 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16025 0.16083 0.16168 0.16762 0.17132 Eigenvalues --- 0.17465 0.19529 0.20499 0.22011 0.22247 Eigenvalues --- 0.22653 0.22774 0.23371 0.23881 0.24080 Eigenvalues --- 0.24556 0.24636 0.24806 0.24997 0.25113 Eigenvalues --- 0.25147 0.25339 0.25864 0.26325 0.27644 Eigenvalues --- 0.27726 0.28910 0.29682 0.30791 0.31710 Eigenvalues --- 0.32934 0.33138 0.34226 0.34449 0.34456 Eigenvalues --- 0.34560 0.34663 0.34757 0.34831 0.35341 Eigenvalues --- 0.35352 0.35358 0.35461 0.35473 0.35536 Eigenvalues --- 0.35714 0.35900 0.35952 0.36074 0.36208 Eigenvalues --- 0.36998 0.41280 0.41799 0.42512 0.42817 Eigenvalues --- 0.43414 0.44698 0.44853 0.45356 0.46118 Eigenvalues --- 0.46465 0.47009 0.47152 0.47445 0.47698 Eigenvalues --- 0.48156 0.49137 0.49653 0.51478 0.52422 Eigenvalues --- 0.53221 0.53719 0.54885 0.56275 0.60602 Eigenvalues --- 0.64773 0.67511 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.63542351D-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= 1.66648388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.834968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671828 2.621710 2 9 0 -3.554165 -0.958765 1.771970 3 9 0 -6.963782 -0.889621 -1.441931 4 8 0 -0.771346 0.245914 -1.229451 5 7 0 -2.101969 1.983030 0.745699 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827008 2.687796 -0.372883 8 7 0 -3.686375 3.488526 0.624272 9 7 0 8.584636 0.992326 -1.721470 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042879 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423572 -0.236796 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391412 -2.121648 21 6 0 -3.218929 2.462674 1.314806 22 6 0 2.395880 -1.261423 2.404873 23 6 0 -5.668768 -0.737684 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579433 -0.398388 26 6 0 5.127246 -0.656783 1.224527 27 6 0 3.959573 -0.086087 -0.813446 28 6 0 6.326043 -0.253786 0.657965 29 6 0 5.153742 0.318140 -1.390285 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653816 -1.243926 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149658 34 1 0 -1.717346 0.385042 1.985322 35 1 0 -0.124130 -2.144603 -1.658511 36 1 0 -1.791735 -2.677204 -1.356486 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965736 1.199983 -1.302741 39 1 0 -2.690566 0.027771 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104448 -0.247469 -3.140511 42 1 0 -3.640796 2.041827 2.216518 43 1 0 3.077528 -1.238500 3.243620 44 1 0 -2.874536 4.321612 -1.181338 45 1 0 5.129670 -1.051997 2.235707 46 1 0 3.029792 -0.028331 -1.369641 47 1 0 7.251798 -0.321675 1.220372 48 1 0 5.173431 0.698147 -2.406804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055994 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881576 4.569559 6.350372 2.794802 1.350379 8 N 7.089615 4.594898 5.846260 4.737954 2.188973 9 N 9.349290 12.781290 15.664391 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468087 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554350 25 C 7.021851 5.085916 6.193113 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452152 7.710995 27 C 4.964232 7.993886 10.970887 4.760765 6.592001 28 C 6.083331 9.967774 13.469717 7.361044 8.720231 29 C 6.283833 9.351898 12.177674 5.927711 7.744652 30 C 6.763164 10.262517 13.379632 7.139473 8.738384 31 C 8.188649 11.647219 14.626434 8.360956 9.972913 32 H 2.800028 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980757 5.472917 3.098701 5.121836 37 H 3.893431 4.681417 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761693 3.034581 5.746292 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084873 6.591286 44 H 7.968117 6.088210 6.629237 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965191 7.982989 46 H 4.883530 7.354177 10.030881 3.813596 5.903830 47 H 6.790837 10.838773 14.473878 8.408010 9.645203 48 H 7.106841 9.817253 12.278596 6.077093 8.032475 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634643 12.740142 0.000000 10 C 3.179293 2.946703 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312941 4.119675 11.709762 1.531702 14 C 3.005867 5.362142 6.863080 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269158 12.831146 2.571201 17 C 5.436372 3.613945 4.437410 12.071056 2.543256 18 C 1.375043 5.963232 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720262 14.123171 3.861224 20 C 6.778789 4.599149 4.873431 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276198 3.504229 22 C 2.313607 6.414440 7.919998 7.772181 4.748264 23 C 7.356620 5.202486 4.986710 14.370199 4.327774 24 C 2.446590 6.672723 8.631302 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754727 4.038000 26 C 3.732182 7.880328 9.758268 4.832391 6.767392 27 C 2.822393 6.432188 8.561858 4.835151 5.497378 28 C 4.866611 8.728561 10.688991 3.509380 7.856298 29 C 4.206439 7.441858 9.605074 3.512157 6.788261 30 C 5.059976 8.535942 10.622203 2.592457 7.869072 31 C 6.455178 9.663376 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928085 10.926734 2.142094 33 H 2.953559 2.712287 4.211968 9.330946 2.162198 34 H 3.973513 3.297852 3.919329 10.965397 2.202718 35 H 2.756945 5.282491 7.045057 9.256721 2.813202 36 H 4.037639 5.454534 6.747539 11.012163 2.760225 37 H 3.260154 6.373504 7.828249 10.151661 3.496611 38 H 3.737461 1.954485 4.043845 9.561802 1.929021 39 H 5.191932 3.529781 4.784931 11.344979 2.702396 40 H 7.569075 5.850882 5.236976 14.979462 4.725561 41 H 7.516982 5.197803 5.490189 13.818168 4.710258 42 H 6.364529 3.226779 2.151805 12.886830 3.901783 43 H 3.356844 7.249094 8.657721 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945230 4.873142 45 H 4.091332 8.317821 10.046676 5.636958 7.075454 46 H 2.442587 5.653262 7.839060 5.658782 4.695865 47 H 5.834819 9.696396 11.598128 3.486759 8.845932 48 H 4.840887 7.556566 9.770864 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525110 3.396477 5.990202 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151214 6.637908 8.276405 6.579981 4.721817 27 C 5.188904 5.691299 6.947878 5.362869 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958961 8.211047 6.628854 5.493889 30 C 7.514188 7.898431 9.341687 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700770 6.235149 5.545710 43 H 4.950126 5.342573 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796292 7.180838 6.979217 45 H 6.339365 6.839660 8.562710 6.878843 4.850319 46 H 4.528529 5.065606 6.081783 4.610944 3.695192 47 H 8.283084 8.673914 10.361685 8.623983 6.869059 48 H 7.013779 7.379107 8.447622 6.965355 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105994 6.802418 4.128204 4.726012 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579966 4.102866 7.257721 5.179113 4.750251 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026732 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622168 9.967673 30 C 10.389084 9.843685 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697012 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657472 4.199276 5.170901 35 H 4.579856 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190252 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316697 4.598903 7.064415 3.955754 5.098703 43 H 7.547695 8.272066 2.218150 8.899717 9.537153 44 H 5.461504 4.629228 7.980421 5.938689 5.163158 45 H 9.233685 9.480852 2.741198 10.605518 10.828771 46 H 7.242445 6.469273 2.659850 8.498594 7.836123 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665540 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713787 8.820788 0.000000 24 C 7.807851 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231825 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138062 27 C 7.909269 3.766183 9.655547 1.402996 7.705284 28 C 9.945707 4.417375 12.136949 2.424392 9.959433 29 C 9.056388 4.950157 10.877012 2.424381 8.658276 30 C 10.014961 5.216377 12.062681 2.800118 9.744618 31 C 11.244030 6.622180 13.321774 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922336 33 H 3.253467 3.760956 6.105836 4.568852 3.887184 34 H 2.649698 4.450337 5.155369 5.915381 4.131559 35 H 6.296460 4.862258 5.744741 4.853031 6.445231 36 H 5.965822 5.804169 4.341030 6.371066 6.410203 37 H 6.875437 4.703481 5.955919 5.380499 7.494786 38 H 3.677339 5.577220 5.089499 5.509244 3.140624 39 H 4.578563 7.200832 3.377344 7.303192 4.141998 40 H 4.608501 8.508620 2.163202 9.947130 5.903384 41 H 5.545260 9.382659 2.145225 9.744563 5.239336 42 H 1.080819 6.883923 4.799558 8.189713 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473988 5.779868 8.548411 1.081036 45 H 9.104948 2.747014 11.315090 2.163251 9.557816 46 H 7.242781 4.021109 8.730733 2.146168 6.928725 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348564 5.891260 11.011168 3.410030 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683143 4.819712 6.764297 6.054481 6.927088 34 H 6.965102 6.346848 8.177168 7.655785 8.485121 35 H 6.172719 4.650619 7.109570 5.830350 6.966611 36 H 7.656110 6.331377 8.708001 7.563919 8.671663 37 H 6.517091 5.586044 7.614783 6.830813 7.755656 38 H 6.852671 5.113908 7.689464 6.183310 7.402094 39 H 8.698085 6.868168 9.566559 7.931479 9.229650 40 H 11.132542 10.166391 12.354936 11.488466 12.522099 41 H 11.131426 9.359367 12.045106 10.421787 11.726095 42 H 9.227411 8.454248 10.345859 9.660436 10.545997 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726311 8.140528 10.438771 8.973555 10.097067 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533273 1.776454 37 H 9.063131 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505827 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856728 5.778099 6.575076 6.176301 5.531637 42 H 11.823682 4.719346 3.650930 2.549127 6.701417 43 H 6.632342 5.176370 4.580337 5.216322 5.924738 44 H 11.079101 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916298 7.000671 6.630319 46 H 4.602419 5.546953 4.307056 5.827690 3.809105 47 H 2.670549 8.961734 7.668994 9.029404 8.124983 48 H 2.672844 8.031252 6.531300 8.177506 6.058492 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201180 7.013101 4.499982 5.239770 4.198407 43 H 6.851318 5.681492 6.554661 8.256401 9.349852 44 H 7.084247 8.241196 3.660987 4.503362 6.693393 45 H 7.965613 6.714171 7.399054 9.219555 11.192509 46 H 5.501257 4.985490 4.180607 5.836426 9.387934 47 H 9.694029 8.522927 8.729800 10.630684 13.272391 48 H 7.810871 7.253031 6.257809 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425161 7.546612 0.000000 44 H 5.448611 4.162932 9.269421 0.000000 45 H 11.588276 9.300171 2.293896 10.228352 0.000000 46 H 8.327656 7.851295 4.769588 7.336113 4.296035 47 H 13.103420 11.190489 4.728492 11.396094 2.463271 48 H 10.347333 10.043465 6.330143 8.910726 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839300899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295691638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000127 -0.000000612 -0.000000338 2 9 0.000000080 -0.000000037 0.000000145 3 9 -0.000000220 0.000000871 0.000000502 4 8 -0.000000076 0.000000270 0.000000148 5 7 0.000000138 0.000000022 0.000000639 6 7 -0.000000098 -0.000000167 -0.000000345 7 7 0.000000225 0.000000182 0.000000682 8 7 0.000000402 0.000000126 0.000001068 9 7 -0.000000090 -0.000000444 -0.000000598 10 6 -0.000000011 0.000000126 0.000000074 11 6 -0.000000164 0.000000061 -0.000000217 12 6 0.000000201 -0.000000077 0.000000310 13 6 -0.000000117 0.000000332 0.000000191 14 6 -0.000000279 0.000000207 -0.000000415 15 6 0.000000076 -0.000000216 -0.000000356 16 6 0.000000024 0.000000246 0.000000224 17 6 -0.000000163 0.000000622 0.000000337 18 6 -0.000000052 -0.000000476 -0.000000465 19 6 -0.000000021 0.000000410 0.000000381 20 6 -0.000000191 0.000000816 0.000000385 21 6 0.000000407 0.000000014 0.000000798 22 6 0.000000135 -0.000000677 -0.000000403 23 6 -0.000000185 0.000000694 0.000000379 24 6 0.000000065 -0.000000472 -0.000000378 25 6 0.000000251 0.000000404 0.000000932 26 6 0.000000131 -0.000000672 -0.000000595 27 6 -0.000000140 -0.000000219 -0.000000438 28 6 0.000000001 -0.000000698 -0.000000602 29 6 -0.000000030 -0.000000190 -0.000000440 30 6 0.000000021 -0.000000445 -0.000000509 31 6 -0.000000024 -0.000000433 -0.000000607 32 1 -0.000000062 -0.000000065 -0.000000227 33 1 0.000000227 -0.000000208 0.000000251 34 1 0.000000233 -0.000000248 0.000000232 35 1 -0.000000339 0.000000313 -0.000000373 36 1 -0.000000345 0.000000407 -0.000000319 37 1 -0.000000356 0.000000138 -0.000000609 38 1 -0.000000009 0.000000323 0.000000329 39 1 -0.000000229 0.000000700 0.000000278 40 1 -0.000000016 0.000000326 0.000000351 41 1 -0.000000319 0.000001031 0.000000442 42 1 0.000000416 -0.000000099 0.000000697 43 1 0.000000196 -0.000000904 -0.000000514 44 1 0.000000286 0.000000473 0.000001088 45 1 0.000000123 -0.000000852 -0.000000705 46 1 -0.000000145 -0.000000028 -0.000000285 47 1 0.000000080 -0.000000867 -0.000000751 48 1 -0.000000164 -0.000000009 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 97 DE= -6.00D-11 DEPred=-4.83D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00336 0.00368 0.00545 0.00578 Eigenvalues --- 0.00862 0.01001 0.01319 0.01440 0.01515 Eigenvalues --- 0.01816 0.01875 0.01901 0.02047 0.02061 Eigenvalues --- 0.02122 0.02132 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02224 Eigenvalues --- 0.02244 0.02252 0.02259 0.02266 0.02425 Eigenvalues --- 0.02489 0.02508 0.02651 0.02799 0.03975 Eigenvalues --- 0.04238 0.04874 0.05086 0.05426 0.05623 Eigenvalues --- 0.05675 0.05707 0.05987 0.06445 0.06647 Eigenvalues --- 0.07354 0.07993 0.08300 0.09242 0.12532 Eigenvalues --- 0.14658 0.15301 0.15801 0.15943 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16026 0.16084 0.16168 0.16795 0.17132 Eigenvalues --- 0.17454 0.19511 0.20500 0.22006 0.22256 Eigenvalues --- 0.22641 0.22793 0.23378 0.23868 0.24093 Eigenvalues --- 0.24554 0.24611 0.24803 0.24998 0.25128 Eigenvalues --- 0.25134 0.25345 0.25866 0.26324 0.27649 Eigenvalues --- 0.27736 0.28903 0.29683 0.30792 0.31725 Eigenvalues --- 0.32885 0.33146 0.34228 0.34448 0.34456 Eigenvalues --- 0.34550 0.34655 0.34762 0.34831 0.35340 Eigenvalues --- 0.35352 0.35355 0.35460 0.35471 0.35536 Eigenvalues --- 0.35715 0.35900 0.35956 0.36073 0.36203 Eigenvalues --- 0.37008 0.41271 0.41789 0.42511 0.42821 Eigenvalues --- 0.43409 0.44719 0.44867 0.45368 0.46103 Eigenvalues --- 0.46464 0.47009 0.47176 0.47461 0.47692 Eigenvalues --- 0.48156 0.49129 0.49654 0.51518 0.52464 Eigenvalues --- 0.53250 0.53743 0.54881 0.56278 0.60620 Eigenvalues --- 0.64798 0.67503 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.03073916D-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= 1.44196729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 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-1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93473 D14 -2.27256 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 -0.00000 -0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23550 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 -0.00000 0.00000 0.00000 0.00000 -2.23422 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 -0.00000 0.00000 -0.00000 -0.00000 -0.14627 D68 3.01385 0.00000 0.00000 0.00000 0.00000 3.01385 D69 -0.00313 -0.00000 0.00000 -0.00000 -0.00000 -0.00313 D70 3.13009 -0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D74 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D75 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D79 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00005 -0.00005 -2.95725 D90 0.18738 -0.00000 0.00000 -0.00005 -0.00005 0.18733 D91 0.20198 -0.00000 0.00000 -0.00005 -0.00005 0.20192 D92 -2.93663 -0.00000 0.00000 -0.00005 -0.00005 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.080694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621702 2 9 0 -3.554166 -0.958776 1.771964 3 9 0 -6.963783 -0.889611 -1.441935 4 8 0 -0.771347 0.245920 -1.229450 5 7 0 -2.101969 1.983026 0.745710 6 7 0 1.547139 -1.082995 0.259973 7 7 0 -1.827009 2.687797 -0.372869 8 7 0 -3.686371 3.488527 0.624296 9 7 0 8.584637 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290942 12 6 0 -1.349061 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803571 -2.548621 -0.906794 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275576 -0.934682 0.187750 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218926 2.462670 1.314823 22 6 0 2.395877 -1.261432 2.404870 23 6 0 -5.668769 -0.737677 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398366 26 6 0 5.127237 -0.656727 1.224546 27 6 0 3.959582 -0.086141 -0.813467 28 6 0 6.326034 -0.253732 0.657984 29 6 0 5.153751 0.318083 -1.390308 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653809 -1.243930 32 1 0 -1.545338 -2.022944 1.050763 33 1 0 -0.293427 1.048733 1.149663 34 1 0 -1.717346 0.385031 1.985323 35 1 0 -0.124128 -2.144596 -1.658521 36 1 0 -1.791734 -2.677197 -1.356500 37 1 0 -0.434534 -3.527911 -0.590892 38 1 0 -0.965736 1.199989 -1.302736 39 1 0 -2.690566 0.027785 -2.526458 40 1 0 -5.988685 -1.203351 0.958381 41 1 0 -5.104449 -0.247450 -3.140512 42 1 0 -3.640791 2.041819 2.216534 43 1 0 3.077524 -1.238517 3.243618 44 1 0 -2.874535 4.321621 -1.181312 45 1 0 5.129655 -1.051893 2.235745 46 1 0 3.029807 -0.028426 -1.369677 47 1 0 7.251783 -0.321577 1.220407 48 1 0 5.173447 0.698046 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998683 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681571 3.059374 4.790868 7 N 5.881575 4.569560 6.350370 2.794802 1.350379 8 N 7.089613 4.594902 5.846267 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012359 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554348 25 C 7.021850 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710967 27 C 4.964234 7.993894 10.970890 4.760776 6.592032 28 C 6.083332 9.967767 13.469715 7.361037 8.720208 29 C 6.283836 9.351906 12.177677 5.927720 7.744681 30 C 6.763166 10.262518 13.379633 7.139473 8.738387 31 C 8.188652 11.647220 14.626434 8.360957 9.972917 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893431 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591284 44 H 7.968116 6.088212 6.629239 4.586617 3.127187 45 H 4.444326 8.696695 12.641318 6.965179 7.982940 46 H 4.883533 7.354193 10.030887 3.813620 5.903890 47 H 6.790837 10.838762 14.473874 8.408000 9.645165 48 H 7.106844 9.817265 12.278601 6.077108 8.032523 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634650 12.740147 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313192 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269164 12.831147 2.571201 17 C 5.436373 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778790 4.599147 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276202 3.504231 22 C 2.313607 6.414438 7.919993 7.772185 4.748263 23 C 7.356621 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392572 5.466035 25 C 6.412108 1.323882 1.352939 11.754733 4.038002 26 C 3.732186 7.880300 9.758233 4.832391 6.767384 27 C 2.822388 6.432224 8.561893 4.835151 5.497388 28 C 4.866614 8.728538 10.688961 3.509380 7.856291 29 C 4.206435 7.441891 9.605108 3.512157 6.788270 30 C 5.059975 8.535946 10.622204 2.592457 7.869073 31 C 6.455177 9.663382 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926733 2.142094 33 H 2.953557 2.712289 4.211967 9.330951 2.162198 34 H 3.973512 3.297852 3.919329 10.965401 2.202718 35 H 2.756946 5.282493 7.045062 9.256715 2.813203 36 H 4.037640 5.454534 6.747544 11.012157 2.760224 37 H 3.260156 6.373504 7.828252 10.151657 3.496611 38 H 3.737461 1.954486 4.043848 9.561804 1.929021 39 H 5.191934 3.529780 4.784936 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516984 5.197801 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886833 3.901786 43 H 3.356844 7.249094 8.657716 7.743194 5.761915 44 H 7.130104 2.102444 2.147869 11.945237 4.873144 45 H 4.091341 8.317772 10.046616 5.636957 7.075442 46 H 2.442576 5.653332 7.839128 5.658782 4.695884 47 H 5.834823 9.696357 11.598079 3.486759 8.845921 48 H 4.840880 7.556623 9.770924 3.491782 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637887 8.276400 6.579997 4.721820 27 C 5.188900 5.691323 6.947885 5.362849 4.108234 28 C 7.339022 7.754973 9.366532 7.651557 5.968500 29 C 6.549914 6.958982 8.211053 6.628835 5.493886 30 C 7.514187 7.898433 9.341687 7.676710 6.294983 31 C 8.887421 9.217871 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839623 8.562703 6.878876 4.850326 46 H 4.528519 5.065653 6.081797 4.610904 3.695186 47 H 8.283089 8.673887 10.361677 8.624004 6.869062 48 H 7.013772 7.379142 8.447631 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802414 4.128210 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257719 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026738 7.446678 2.476205 9.327948 8.824140 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340710 8.603736 3.756219 10.622173 9.967677 30 C 10.389085 9.843686 4.267622 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405853 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064410 3.955762 5.098710 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461506 4.629230 7.980418 5.938691 5.163160 45 H 9.233676 9.480848 2.741201 10.605511 10.828769 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087230 4.657331 12.584793 12.469892 48 H 9.665550 8.670947 4.626316 10.889435 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231828 7.962365 0.000000 26 C 8.910512 3.036307 11.050021 1.402751 9.138029 27 C 7.909300 3.766188 9.655551 1.402996 7.705321 28 C 9.945679 4.417375 12.136946 2.424393 9.959405 29 C 9.056418 4.950162 10.877015 2.424381 8.658312 30 C 10.014963 5.216380 12.062682 2.800119 9.744621 31 C 11.244032 6.622183 13.321775 4.229540 10.822229 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760952 6.105836 4.568850 3.887184 34 H 2.649698 4.450333 5.155368 5.915379 4.131559 35 H 6.296464 4.862258 5.744743 4.853031 6.445236 36 H 5.965826 5.804169 4.341032 6.371067 6.410207 37 H 6.875439 4.703483 5.955920 5.380501 7.494788 38 H 3.677342 5.577219 5.089499 5.509243 3.140627 39 H 4.578567 7.200832 3.377344 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883916 4.799566 8.189708 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779870 8.548410 1.081036 45 H 9.104892 2.747008 11.315087 2.163252 9.557760 46 H 7.242842 4.021116 8.730741 2.146168 6.928797 47 H 10.834975 5.085872 13.139139 3.409993 10.907915 48 H 9.348615 5.891266 11.011173 3.410030 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683116 4.819741 6.764276 6.054507 6.927090 34 H 6.965082 6.346869 8.177152 7.655804 8.485123 35 H 6.172736 4.650596 7.109582 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517117 5.586016 7.614803 6.830788 7.755653 38 H 6.852655 5.113929 7.689450 6.183328 7.402095 39 H 8.698083 6.868172 9.566557 7.931483 9.229650 40 H 11.132537 10.166397 12.354931 11.488472 12.522100 41 H 11.131426 9.359370 12.045105 10.421790 11.726095 42 H 9.227378 8.454276 10.345832 9.660463 10.545997 43 H 2.935380 4.308820 4.267097 5.311024 5.297218 44 H 9.726277 8.140567 10.438742 8.973593 10.097071 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898481 4.857325 1.774752 38 H 8.563017 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279434 4.505827 4.629358 3.472630 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823684 4.719348 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580335 5.216320 5.924738 44 H 11.079106 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848552 5.916251 7.000635 6.630351 46 H 4.602419 5.546944 4.307114 5.827730 3.809057 47 H 2.670549 8.961739 7.668960 9.029378 8.125004 48 H 2.672845 8.031245 6.531342 8.177538 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198415 43 H 6.851318 5.681492 6.554662 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693395 45 H 7.965643 6.714220 7.399028 9.219553 11.192502 46 H 5.501220 4.985435 4.180652 5.836435 9.387945 47 H 9.694049 8.522960 8.729778 10.630680 13.272384 48 H 7.810840 7.252988 6.257840 7.893431 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300115 2.293878 10.228294 0.000000 46 H 8.327661 7.851350 4.769599 7.336187 4.296035 47 H 13.103418 11.190445 4.728487 11.396046 2.463270 48 H 10.347336 10.043512 6.330155 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836535478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292926672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2254 83. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000000513 -0.000000442 2 9 0.000000113 -0.000000044 0.000000202 3 9 -0.000000182 0.000000869 0.000000502 4 8 -0.000000118 0.000000334 0.000000125 5 7 0.000000396 0.000000086 0.000000345 6 7 -0.000000025 -0.000000243 -0.000000315 7 7 0.000000075 0.000000242 0.000000847 8 7 0.000000207 0.000000374 0.000000983 9 7 -0.000000045 -0.000000431 -0.000000631 10 6 -0.000000011 0.000000193 0.000000146 11 6 -0.000000016 -0.000000069 -0.000000183 12 6 0.000000161 -0.000000065 0.000000302 13 6 -0.000000021 0.000000328 0.000000238 14 6 -0.000000318 0.000000259 -0.000000373 15 6 -0.000000187 -0.000000244 -0.000000251 16 6 -0.000000022 0.000000248 0.000000225 17 6 -0.000000184 0.000000622 0.000000249 18 6 0.000000214 -0.000000383 -0.000000346 19 6 -0.000000099 0.000000413 0.000000284 20 6 -0.000000239 0.000000800 0.000000384 21 6 0.000000414 -0.000000085 0.000000851 22 6 0.000000126 -0.000000692 -0.000000554 23 6 -0.000000147 0.000000701 0.000000446 24 6 -0.000000080 -0.000000427 -0.000000607 25 6 0.000000524 0.000000124 0.000000892 26 6 -0.000000148 -0.000000747 -0.000000595 27 6 -0.000000015 -0.000000220 -0.000000231 28 6 0.000000110 -0.000000776 -0.000000459 29 6 -0.000000415 -0.000000204 -0.000000479 30 6 -0.000000199 -0.000000454 -0.000000583 31 6 0.000000264 -0.000000329 -0.000000708 32 1 -0.000000071 -0.000000087 -0.000000229 33 1 0.000000171 -0.000000209 0.000000234 34 1 0.000000237 -0.000000230 0.000000254 35 1 -0.000000330 0.000000313 -0.000000397 36 1 -0.000000355 0.000000394 -0.000000340 37 1 -0.000000350 0.000000138 -0.000000630 38 1 0.000000001 0.000000290 0.000000326 39 1 -0.000000233 0.000000704 0.000000269 40 1 0.000000008 0.000000333 0.000000355 41 1 -0.000000299 0.000001028 0.000000456 42 1 0.000000347 -0.000000143 0.000000822 43 1 0.000000221 -0.000000895 -0.000000530 44 1 0.000000240 0.000000476 0.000001122 45 1 0.000000164 -0.000000938 -0.000000653 46 1 -0.000000066 0.000000025 -0.000000265 47 1 0.000000203 -0.000000907 -0.000000711 48 1 -0.000000117 0.000000039 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000422 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 0.000000064 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 98 DE= 2.91D-11 DEPred=-9.08D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00203 0.00310 0.00362 0.00541 0.00565 Eigenvalues --- 0.00859 0.00999 0.01295 0.01444 0.01515 Eigenvalues --- 0.01815 0.01873 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02224 Eigenvalues --- 0.02244 0.02252 0.02259 0.02266 0.02425 Eigenvalues --- 0.02487 0.02508 0.02664 0.02799 0.03973 Eigenvalues --- 0.04238 0.04874 0.05084 0.05429 0.05621 Eigenvalues --- 0.05674 0.05708 0.05982 0.06432 0.06620 Eigenvalues --- 0.07355 0.07982 0.08286 0.09240 0.12513 Eigenvalues --- 0.14649 0.15286 0.15779 0.15938 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16025 0.16083 0.16169 0.16782 0.17128 Eigenvalues --- 0.17448 0.19528 0.20494 0.21990 0.22231 Eigenvalues --- 0.22625 0.22763 0.23370 0.23868 0.24080 Eigenvalues --- 0.24552 0.24622 0.24807 0.24997 0.25118 Eigenvalues --- 0.25135 0.25339 0.25863 0.26322 0.27641 Eigenvalues --- 0.27700 0.28893 0.29681 0.30777 0.31735 Eigenvalues --- 0.32901 0.33104 0.34224 0.34448 0.34455 Eigenvalues --- 0.34551 0.34655 0.34761 0.34828 0.35340 Eigenvalues --- 0.35350 0.35353 0.35460 0.35472 0.35536 Eigenvalues --- 0.35717 0.35901 0.35954 0.36075 0.36217 Eigenvalues --- 0.36993 0.41251 0.41806 0.42512 0.42816 Eigenvalues --- 0.43402 0.44683 0.44837 0.45369 0.46090 Eigenvalues --- 0.46471 0.47008 0.47156 0.47461 0.47689 Eigenvalues --- 0.48168 0.49109 0.49649 0.51457 0.52444 Eigenvalues --- 0.53233 0.53737 0.54880 0.56260 0.60602 Eigenvalues --- 0.64813 0.67494 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.80610251D-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= 2.02797569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.650489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671826 2.621714 2 9 0 -3.554165 -0.958757 1.771974 3 9 0 -6.963782 -0.889625 -1.441927 4 8 0 -0.771346 0.245909 -1.229452 5 7 0 -2.101967 1.983033 0.745690 6 7 0 1.547138 -1.082995 0.259979 7 7 0 -1.827004 2.687795 -0.372893 8 7 0 -3.686374 3.488526 0.624254 9 7 0 8.584634 0.992336 -1.721465 10 6 0 -1.491788 -0.228673 -0.118115 11 6 0 -0.879069 -1.600215 0.290956 12 6 0 -1.349059 0.787618 1.042876 13 6 0 -2.971508 -0.419825 -0.464531 14 6 0 -0.803574 -2.548629 -0.906774 15 6 0 0.480110 -1.430928 0.907705 16 6 0 -3.931949 -0.771245 0.483802 17 6 0 -3.423572 -0.236803 -1.772291 18 6 0 2.643293 -0.980271 1.083773 19 6 0 -5.275576 -0.934679 0.187759 20 6 0 -4.761709 -0.391420 -2.121646 21 6 0 -3.218929 2.462678 1.314793 22 6 0 2.395881 -1.261423 2.404875 23 6 0 -5.668768 -0.737687 -1.129732 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805267 3.579430 -0.398404 26 6 0 5.127251 -0.656819 1.224514 27 6 0 3.959567 -0.086050 -0.813431 28 6 0 6.326047 -0.253819 0.657954 29 6 0 5.153734 0.318180 -1.390270 30 6 0 6.345015 0.238219 -0.655515 31 6 0 7.579640 0.653824 -1.243922 32 1 0 -1.545338 -2.022936 1.050781 33 1 0 -0.293425 1.048743 1.149652 34 1 0 -1.717344 0.385050 1.985320 35 1 0 -0.124132 -2.144610 -1.658505 36 1 0 -1.791737 -2.677209 -1.356477 37 1 0 -0.434536 -3.527917 -0.590864 38 1 0 -0.965735 1.199977 -1.302746 39 1 0 -2.690566 0.027760 -2.526459 40 1 0 -5.988685 -1.203340 0.958393 41 1 0 -5.104448 -0.247481 -3.140510 42 1 0 -3.640797 2.041833 2.216506 43 1 0 3.077531 -1.238497 3.243621 44 1 0 -2.874533 4.321606 -1.181357 45 1 0 5.129679 -1.052065 2.235682 46 1 0 3.029781 -0.028268 -1.369617 47 1 0 7.251807 -0.321736 1.220350 48 1 0 5.173419 0.698217 -2.406778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790867 7 N 5.881579 4.569559 6.350374 2.794802 1.350379 8 N 7.089620 4.594895 5.846256 4.737951 2.188973 9 N 9.349289 12.781288 15.664391 9.398595 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402097 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933945 4.302823 5.604727 19 C 6.536343 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875437 3.468084 5.732483 4.168682 1.342215 22 C 1.714180 5.991262 10.126175 5.050912 5.788785 23 C 7.489452 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068318 5.074720 6.554349 25 C 7.021855 5.085914 6.193112 3.992473 2.086161 26 C 4.709569 8.703899 12.383747 6.452156 7.711011 27 C 4.964230 7.993879 10.970884 4.760757 6.591976 28 C 6.083331 9.967777 13.469718 7.361048 8.720242 29 C 6.283832 9.351891 12.177671 5.927703 7.744628 30 C 6.763163 10.262515 13.379632 7.139471 8.738378 31 C 8.188648 11.647216 14.626433 8.360955 9.972906 32 H 2.800027 2.384949 6.071039 3.308502 4.055947 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271471 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993952 6.957206 2.513474 5.170051 36 H 4.824478 3.980758 5.472916 3.098701 5.121836 37 H 3.893428 4.681418 7.093374 3.842264 5.910776 38 H 5.155365 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952597 2.578492 2.609745 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761698 3.034576 5.746286 4.830499 2.129497 43 H 2.451894 6.798778 11.086209 6.084874 6.591290 44 H 7.968121 6.088209 6.629237 4.586613 3.127186 45 H 4.444326 8.696716 12.641320 6.965198 7.983019 46 H 4.883528 7.354165 10.030876 3.813579 5.903786 47 H 6.790837 10.838779 14.473880 8.408017 9.645224 48 H 7.106839 9.817243 12.278593 6.077081 8.032437 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599965 10.634634 12.740133 0.000000 10 C 3.179292 2.946704 4.380055 10.275985 0.000000 11 C 2.480918 4.441431 5.821283 10.016627 1.556886 12 C 3.535545 2.417334 3.596274 10.313183 1.549554 13 C 4.624161 3.312942 4.119671 11.709760 1.531702 14 C 3.005868 5.362142 6.863077 10.066807 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269155 12.831144 2.571201 17 C 5.436371 3.613947 4.437405 12.071055 2.543256 18 C 1.375043 5.963232 7.761829 6.860034 4.371308 19 C 6.824708 5.032822 4.720258 14.123170 3.861224 20 C 6.778788 4.599151 4.873427 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276191 3.504227 22 C 2.313608 6.414443 7.920004 7.772179 4.748266 23 C 7.356619 5.202488 4.986705 14.370198 4.327774 24 C 2.446590 6.672720 8.631301 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754717 4.037999 26 C 3.732179 7.880344 9.758288 4.832391 6.767396 27 C 2.822396 6.432161 8.561831 4.835151 5.497370 28 C 4.866610 8.728573 10.689007 3.509381 7.856301 29 C 4.206442 7.441831 9.605047 3.512157 6.788254 30 C 5.059976 8.535935 10.622197 2.592457 7.869070 31 C 6.455179 9.663368 11.766422 1.163035 9.183520 32 H 3.327502 4.929216 5.928083 10.926736 2.142094 33 H 2.953557 2.712287 4.211969 9.330939 2.162197 34 H 3.973512 3.297852 3.919329 10.965391 2.202718 35 H 2.756945 5.282491 7.045054 9.256727 2.813201 36 H 4.037639 5.454535 6.747536 11.012168 2.760225 37 H 3.260155 6.373504 7.828246 10.151668 3.496611 38 H 3.737460 1.954485 4.043843 9.561798 1.929022 39 H 5.191931 3.529783 4.784927 11.344979 2.702396 40 H 7.569075 5.850883 5.236973 14.979461 4.725561 41 H 7.516981 5.197806 5.490185 13.818169 4.710258 42 H 6.364528 3.226779 2.151805 12.886824 3.901780 43 H 3.356844 7.249097 8.657727 7.743183 5.761917 44 H 7.130101 2.102444 2.147869 11.945219 4.873141 45 H 4.091327 8.317852 10.046714 5.636959 7.075462 46 H 2.442594 5.653213 7.839011 5.658782 4.695850 47 H 5.834816 9.696418 11.598157 3.486759 8.845938 48 H 4.840891 7.556523 9.770820 3.491782 7.107890 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278190 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798988 2.525109 3.396473 5.990200 5.385979 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569038 3.462953 4.003255 6.466709 6.132154 26 C 6.151212 6.637920 8.276408 6.579971 4.721814 27 C 5.188907 5.691281 6.947872 5.362883 4.108239 28 C 7.339017 7.754999 9.366539 7.651537 5.968496 29 C 6.549922 6.958943 8.211042 6.628868 5.493891 30 C 7.514188 7.898426 9.341685 7.676716 6.294983 31 C 8.887423 9.217863 10.634232 8.980403 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047595 35 H 2.160253 4.170835 3.536666 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959778 2.864006 3.700766 6.235147 5.545711 43 H 4.950126 5.342576 7.142232 5.831397 3.498589 44 H 6.420090 4.445600 4.796291 7.180836 6.979216 45 H 6.339359 6.839683 8.562715 6.878823 4.850314 46 H 4.528535 5.065573 6.081773 4.610971 3.695196 47 H 8.283081 8.673930 10.361690 8.623971 6.869057 48 H 7.013784 7.379080 8.447614 6.965376 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414264 4.105991 6.802419 4.128200 4.726008 22 C 6.631156 7.236339 1.373161 7.992098 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702587 1.467792 9.215986 9.078859 25 C 4.579965 4.102865 7.257722 5.179112 4.750250 26 C 9.090151 9.070493 2.508879 10.458053 10.443120 27 C 8.026726 7.446669 2.476205 9.327937 8.824133 28 C 10.272514 10.047958 3.777795 11.631093 11.431686 29 C 9.340698 8.603728 3.756218 10.622163 9.967671 30 C 10.389083 9.843685 4.267620 11.710035 11.220753 31 C 11.727426 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570092 5.448030 5.721976 34 H 2.914798 4.173434 4.657472 4.199276 5.170902 35 H 4.579856 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190252 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316691 4.598899 7.064417 3.955748 5.098698 43 H 7.547697 8.272067 2.218149 8.899718 9.537154 44 H 5.461503 4.629227 7.980421 5.938689 5.163157 45 H 9.233690 9.480854 2.741197 10.605522 10.828772 46 H 7.242435 6.469266 2.659850 8.498586 7.836118 47 H 11.216995 11.087238 4.657330 12.584803 12.469898 48 H 9.665532 8.670934 4.626316 10.889420 9.998769 21 22 23 24 25 21 C 0.000000 22 C 6.825196 0.000000 23 C 4.713783 8.820789 0.000000 24 C 7.807850 2.538194 9.735806 0.000000 25 C 2.086456 7.638336 5.231824 7.962365 0.000000 26 C 8.910563 3.036310 11.050025 1.402751 9.138080 27 C 7.909244 3.766180 9.655543 1.402996 7.705255 28 C 9.945721 4.417375 12.136950 2.424392 9.959447 29 C 9.056364 4.950154 10.877008 2.424381 8.658247 30 C 10.014956 5.216375 12.062680 2.800118 9.744611 31 C 11.244023 6.622178 13.321774 4.229539 10.822215 32 H 4.794928 4.236353 4.838303 5.688421 5.922336 33 H 3.253468 3.760960 6.105836 4.568850 3.887184 34 H 2.649698 4.450340 5.155370 5.915380 4.131559 35 H 6.296457 4.862257 5.744740 4.853032 6.445229 36 H 5.965819 5.804168 4.341029 6.371067 6.410202 37 H 6.875435 4.703479 5.955918 5.380500 7.494784 38 H 3.677337 5.577223 5.089499 5.509242 3.140622 39 H 4.578560 7.200833 3.377343 7.303191 4.141997 40 H 4.608498 8.508621 2.163202 9.947129 5.903383 41 H 5.545256 9.382660 2.145225 9.744563 5.239335 42 H 1.080819 6.883928 4.799553 8.189713 3.146438 43 H 7.554103 1.081048 9.791566 2.946807 8.431137 44 H 3.131292 8.473992 5.779867 8.548409 1.081036 45 H 9.104982 2.747017 11.315092 2.163251 9.557851 46 H 7.242737 4.021106 8.730726 2.146168 6.928674 47 H 10.835045 5.085875 13.139147 3.409993 10.907988 48 H 9.348525 5.891257 11.011163 3.410030 8.717476 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385826 2.791658 0.000000 29 C 2.790774 1.386428 2.428317 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813216 6.126238 8.077302 7.504474 8.383433 33 H 5.683158 4.819688 6.764307 6.054459 6.927082 34 H 6.965113 6.346831 8.177175 7.655769 8.485116 35 H 6.172709 4.650636 7.109563 5.830365 6.966614 36 H 7.656101 6.331390 8.707995 7.563932 8.671666 37 H 6.517075 5.586065 7.614772 6.830833 7.755660 38 H 6.852679 5.113892 7.689470 6.183294 7.402090 39 H 8.698086 6.868164 9.566561 7.931476 9.229650 40 H 11.132544 10.166386 12.354937 11.488461 12.522098 41 H 11.131427 9.359365 12.045106 10.421786 11.726095 42 H 9.227429 8.454226 10.345873 9.660414 10.545993 43 H 2.935386 4.308804 4.267098 5.311008 5.297207 44 H 9.726330 8.140499 10.438786 8.973525 10.097060 45 H 1.085673 3.405795 2.134882 3.876297 3.391298 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150823 3.876940 1.085327 3.409801 2.157474 48 H 3.876150 2.151108 3.409913 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238344 3.318475 0.000000 34 H 9.845514 2.588696 1.779431 0.000000 35 H 8.206778 3.061839 4.255809 4.713275 0.000000 36 H 9.946414 2.506726 4.733745 4.533273 1.776454 37 H 9.063137 2.488745 4.898482 4.857328 1.774752 38 H 8.563011 4.032642 2.547377 3.469928 3.467150 39 H 10.368894 4.279433 4.505827 4.629359 3.472625 40 H 13.870785 4.519248 6.127351 4.671393 6.490541 41 H 12.856729 5.778098 6.575076 6.176301 5.531635 42 H 11.823677 4.719344 3.650932 2.549127 6.701414 43 H 6.632338 5.176370 4.580340 5.216325 5.924738 44 H 11.079091 6.855831 4.775705 5.182992 7.043035 45 H 4.584759 6.848535 5.916326 7.000693 6.630299 46 H 4.602419 5.546958 4.307014 5.827661 3.809137 47 H 2.670549 8.961730 7.669012 9.029419 8.124971 48 H 2.672845 8.031257 6.531267 8.177482 6.058517 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634548 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201177 7.013099 4.499980 5.239766 4.198401 43 H 6.851318 5.681490 6.554663 8.256401 9.349854 44 H 7.084246 8.241194 3.660985 4.503361 6.693392 45 H 7.965594 6.714141 7.399070 9.219557 11.192513 46 H 5.501281 4.985528 4.180574 5.836419 9.387926 47 H 9.694018 8.522908 8.729812 10.630687 13.272395 48 H 7.810892 7.253062 6.257784 7.893421 11.812403 41 42 43 44 45 41 H 0.000000 42 H 6.006734 0.000000 43 H 10.425162 7.546619 0.000000 44 H 5.448611 4.162932 9.269425 0.000000 45 H 11.588276 9.300205 2.293907 10.228387 0.000000 46 H 8.327653 7.851255 4.769580 7.336060 4.296034 47 H 13.103422 11.190515 4.728494 11.396122 2.463272 48 H 10.347331 10.043429 6.330135 8.910676 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841029463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297419938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1529 431. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000667 -0.000000263 2 9 0.000000076 -0.000000040 0.000000136 3 9 -0.000000180 0.000000880 0.000000514 4 8 -0.000000049 0.000000225 0.000000163 5 7 0.000000058 -0.000000103 0.000000766 6 7 -0.000000103 -0.000000136 -0.000000350 7 7 0.000000322 0.000000199 0.000000550 8 7 0.000000554 -0.000000002 0.000001079 9 7 -0.000000092 -0.000000438 -0.000000593 10 6 0.000000031 0.000000118 0.000000003 11 6 -0.000000232 0.000000089 -0.000000194 12 6 0.000000232 -0.000000117 0.000000317 13 6 -0.000000126 0.000000341 0.000000245 14 6 -0.000000250 0.000000202 -0.000000424 15 6 0.000000166 -0.000000202 -0.000000444 16 6 -0.000000012 0.000000244 0.000000219 17 6 -0.000000199 0.000000622 0.000000312 18 6 -0.000000137 -0.000000515 -0.000000539 19 6 0.000000025 0.000000413 0.000000404 20 6 -0.000000164 0.000000823 0.000000395 21 6 0.000000299 0.000000199 0.000000766 22 6 0.000000131 -0.000000656 -0.000000372 23 6 -0.000000256 0.000000677 0.000000360 24 6 0.000000084 -0.000000477 -0.000000321 25 6 0.000000043 0.000000533 0.000001010 26 6 0.000000195 -0.000000653 -0.000000603 27 6 -0.000000152 -0.000000225 -0.000000482 28 6 0.000000025 -0.000000648 -0.000000676 29 6 0.000000094 -0.000000185 -0.000000429 30 6 0.000000046 -0.000000454 -0.000000468 31 6 -0.000000145 -0.000000488 -0.000000556 32 1 -0.000000065 -0.000000048 -0.000000235 33 1 0.000000269 -0.000000206 0.000000262 34 1 0.000000228 -0.000000256 0.000000237 35 1 -0.000000341 0.000000312 -0.000000370 36 1 -0.000000349 0.000000412 -0.000000314 37 1 -0.000000358 0.000000139 -0.000000596 38 1 -0.000000030 0.000000348 0.000000335 39 1 -0.000000216 0.000000704 0.000000270 40 1 -0.000000022 0.000000328 0.000000338 41 1 -0.000000324 0.000001032 0.000000440 42 1 0.000000457 -0.000000110 0.000000647 43 1 0.000000190 -0.000000907 -0.000000490 44 1 0.000000323 0.000000442 0.000001089 45 1 0.000000115 -0.000000819 -0.000000711 46 1 -0.000000164 -0.000000051 -0.000000288 47 1 0.000000038 -0.000000844 -0.000000776 48 1 -0.000000166 -0.000000034 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001089 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000058 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 99 DE= 3.41D-11 DEPred=-3.65D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00348 0.00378 0.00546 0.00584 Eigenvalues --- 0.00870 0.01001 0.01332 0.01451 0.01515 Eigenvalues --- 0.01816 0.01876 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02251 0.02259 0.02266 0.02425 Eigenvalues --- 0.02491 0.02508 0.02683 0.02800 0.03973 Eigenvalues --- 0.04240 0.04876 0.05099 0.05431 0.05625 Eigenvalues --- 0.05675 0.05709 0.05991 0.06454 0.06657 Eigenvalues --- 0.07365 0.07991 0.08304 0.09241 0.12552 Eigenvalues --- 0.14666 0.15413 0.15803 0.15945 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16027 0.16084 0.16169 0.16800 0.17125 Eigenvalues --- 0.17446 0.19523 0.20565 0.22024 0.22266 Eigenvalues --- 0.22683 0.22820 0.23383 0.23885 0.24111 Eigenvalues --- 0.24565 0.24643 0.24809 0.24999 0.25131 Eigenvalues --- 0.25158 0.25358 0.25866 0.26318 0.27644 Eigenvalues --- 0.27701 0.28934 0.29685 0.30794 0.31752 Eigenvalues --- 0.32932 0.33111 0.34229 0.34448 0.34456 Eigenvalues --- 0.34556 0.34665 0.34762 0.34829 0.35346 Eigenvalues --- 0.35351 0.35365 0.35460 0.35472 0.35537 Eigenvalues --- 0.35714 0.35901 0.35958 0.36076 0.36227 Eigenvalues --- 0.37021 0.41275 0.41825 0.42497 0.42822 Eigenvalues --- 0.43446 0.44743 0.44862 0.45370 0.46097 Eigenvalues --- 0.46467 0.47023 0.47169 0.47466 0.47688 Eigenvalues --- 0.48174 0.49123 0.49662 0.51514 0.52402 Eigenvalues --- 0.53238 0.53733 0.54892 0.56277 0.60619 Eigenvalues --- 0.64860 0.67507 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.38183826D-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: 0.50144 0.49856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 0.00000 -0.00000 2.06597 R28 2.06577 0.00000 -0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 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3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.087622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621708 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963783 -0.889619 -1.441931 4 8 0 -0.771347 0.245914 -1.229452 5 7 0 -2.101968 1.983030 0.745699 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687796 -0.372882 8 7 0 -3.686371 3.488528 0.624277 9 7 0 8.584636 0.992327 -1.721470 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349060 0.787613 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548625 -0.906784 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761709 -0.391411 -2.121648 21 6 0 -3.218926 2.462675 1.314809 22 6 0 2.395879 -1.261428 2.404872 23 6 0 -5.668769 -0.737683 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398385 26 6 0 5.127244 -0.656774 1.224530 27 6 0 3.959574 -0.086095 -0.813449 28 6 0 6.326041 -0.253776 0.657969 29 6 0 5.153743 0.318132 -1.390288 30 6 0 6.345016 0.238215 -0.655518 31 6 0 7.579641 0.653817 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293426 1.048738 1.149657 34 1 0 -1.717345 0.385040 1.985321 35 1 0 -0.124130 -2.144603 -1.658513 36 1 0 -1.791735 -2.677203 -1.356489 37 1 0 -0.434535 -3.527914 -0.590878 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690566 0.027771 -2.526459 40 1 0 -5.988685 -1.203345 0.958387 41 1 0 -5.104449 -0.247467 -3.140511 42 1 0 -3.640792 2.041828 2.216522 43 1 0 3.077527 -1.238507 3.243619 44 1 0 -2.874535 4.321614 -1.181334 45 1 0 5.129667 -1.051980 2.235714 46 1 0 3.029794 -0.028346 -1.369646 47 1 0 7.251795 -0.321657 1.220379 48 1 0 5.173433 0.698133 -2.406810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594899 5.846265 4.737955 2.188973 9 N 9.349291 12.781290 15.664392 9.398597 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468089 5.732490 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452150 7.710989 27 C 4.964232 7.993886 10.970887 4.760767 6.592004 28 C 6.083332 9.967772 13.469717 7.361043 8.720225 29 C 6.283834 9.351898 12.177674 5.927712 7.744654 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188650 11.647218 14.626434 8.360956 9.972912 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170052 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034583 5.746296 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591288 44 H 7.968119 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965189 7.982980 46 H 4.883530 7.354179 10.030882 3.813600 5.903838 47 H 6.790837 10.838770 14.473877 8.408009 9.645195 48 H 7.106842 9.817254 12.278597 6.077095 8.032480 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634643 12.740139 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362143 6.863082 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032820 4.720265 14.123171 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276196 3.504230 22 C 2.313607 6.414441 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754726 4.038001 26 C 3.732183 7.880323 9.758260 4.832391 6.767390 27 C 2.822392 6.432192 8.561861 4.835151 5.497379 28 C 4.866612 8.728556 10.688983 3.509381 7.856297 29 C 4.206438 7.441861 9.605076 3.512157 6.788262 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663376 11.766427 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330945 2.162198 34 H 3.973511 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012163 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516983 5.197803 5.490194 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901784 43 H 3.356844 7.249096 8.657721 7.743189 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091334 8.317813 10.046664 5.636958 7.075452 46 H 2.442585 5.653272 7.839069 5.658783 4.695867 47 H 5.834820 9.696388 11.598117 3.486759 8.845930 48 H 4.840886 7.556573 9.770871 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188904 5.691301 6.947879 5.362866 4.108236 28 C 7.339019 7.754986 9.366536 7.651547 5.968498 29 C 6.549918 6.958962 8.211047 6.628852 5.493888 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217867 10.634233 8.980399 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839653 8.562709 6.878849 4.850320 46 H 4.528527 5.065612 6.081785 4.610938 3.695191 47 H 8.283085 8.673908 10.361684 8.623987 6.869059 48 H 7.013778 7.379110 8.447623 6.965351 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802416 4.128207 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026732 7.446674 2.476205 9.327942 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570089 5.448030 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316700 4.598907 7.064412 3.955758 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233683 9.480852 2.741199 10.605516 10.828771 46 H 7.242446 6.469275 2.659850 8.498595 7.836124 47 H 11.216988 11.087234 4.657331 12.584798 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962365 0.000000 26 C 8.910537 3.036308 11.050023 1.402751 9.138055 27 C 7.909271 3.766184 9.655547 1.402996 7.705288 28 C 9.945699 4.417375 12.136948 2.424393 9.959426 29 C 9.056390 4.950158 10.877012 2.424381 8.658280 30 C 10.014958 5.216378 12.062681 2.800118 9.744616 31 C 11.244027 6.622181 13.321775 4.229539 10.822223 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799563 8.189709 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779870 8.548410 1.081036 45 H 9.104936 2.747013 11.315089 2.163252 9.557806 46 H 7.242789 4.021110 8.730734 2.146168 6.928735 47 H 10.835009 5.085874 13.139143 3.409993 10.907952 48 H 9.348569 5.891262 11.011168 3.410030 8.717530 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683137 4.819714 6.764292 6.054482 6.927086 34 H 6.965097 6.346849 8.177163 7.655786 8.485119 35 H 6.172723 4.650616 7.109573 5.830347 6.966611 36 H 7.656113 6.331374 8.708004 7.563917 8.671663 37 H 6.517096 5.586041 7.614787 6.830811 7.755657 38 H 6.852668 5.113911 7.689461 6.183312 7.402094 39 H 8.698085 6.868169 9.566559 7.931480 9.229651 40 H 11.132540 10.166391 12.354934 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227402 8.454250 10.345851 9.660437 10.545994 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726304 8.140533 10.438765 8.973559 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823679 4.719347 3.650929 2.549127 6.701419 43 H 6.632344 5.176369 4.580338 5.216322 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916289 7.000664 6.630325 46 H 4.602419 5.546951 4.307063 5.827694 3.809098 47 H 2.670549 8.961735 7.668986 9.029398 8.124987 48 H 2.672845 8.031251 6.531304 8.177509 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239773 4.198411 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503364 6.693393 45 H 7.965618 6.714180 7.399050 9.219555 11.192507 46 H 5.501251 4.985482 4.180613 5.836428 9.387935 47 H 9.694033 8.522934 8.729796 10.630684 13.272390 48 H 7.810867 7.253026 6.257812 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300159 2.293893 10.228341 0.000000 46 H 8.327657 7.851301 4.769590 7.336123 4.296035 47 H 13.103420 11.190479 4.728491 11.396085 2.463271 48 H 10.347334 10.043469 6.330145 8.910735 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837996396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294387308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1511 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2734 1896. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000573 -0.000000418 2 9 0.000000097 -0.000000042 0.000000167 3 9 -0.000000175 0.000000875 0.000000511 4 8 -0.000000082 0.000000297 0.000000117 5 7 0.000000366 -0.000000005 0.000000492 6 7 0.000000019 -0.000000168 -0.000000334 7 7 0.000000143 0.000000238 0.000000728 8 7 0.000000369 0.000000265 0.000000927 9 7 0.000000012 -0.000000404 -0.000000651 10 6 0.000000020 0.000000138 0.000000122 11 6 -0.000000093 0.000000029 -0.000000192 12 6 0.000000195 -0.000000072 0.000000314 13 6 -0.000000046 0.000000337 0.000000219 14 6 -0.000000298 0.000000213 -0.000000389 15 6 -0.000000131 -0.000000270 -0.000000243 16 6 -0.000000060 0.000000227 0.000000269 17 6 -0.000000207 0.000000627 0.000000248 18 6 0.000000118 -0.000000444 -0.000000371 19 6 -0.000000047 0.000000419 0.000000317 20 6 -0.000000243 0.000000802 0.000000407 21 6 0.000000337 0.000000016 0.000000824 22 6 0.000000132 -0.000000663 -0.000000539 23 6 -0.000000165 0.000000699 0.000000399 24 6 -0.000000076 -0.000000437 -0.000000553 25 6 0.000000298 0.000000286 0.000000995 26 6 0.000000013 -0.000000708 -0.000000611 27 6 -0.000000008 -0.000000202 -0.000000334 28 6 0.000000111 -0.000000687 -0.000000646 29 6 -0.000000148 -0.000000206 -0.000000384 30 6 -0.000000037 -0.000000424 -0.000000600 31 6 -0.000000174 -0.000000489 -0.000000512 32 1 -0.000000065 -0.000000068 -0.000000236 33 1 0.000000191 -0.000000214 0.000000238 34 1 0.000000229 -0.000000246 0.000000251 35 1 -0.000000324 0.000000322 -0.000000397 36 1 -0.000000358 0.000000404 -0.000000331 37 1 -0.000000354 0.000000137 -0.000000615 38 1 -0.000000014 0.000000319 0.000000335 39 1 -0.000000217 0.000000704 0.000000271 40 1 -0.000000000 0.000000331 0.000000347 41 1 -0.000000303 0.000001030 0.000000454 42 1 0.000000376 -0.000000140 0.000000791 43 1 0.000000204 -0.000000901 -0.000000519 44 1 0.000000279 0.000000449 0.000001119 45 1 0.000000143 -0.000000894 -0.000000660 46 1 -0.000000094 -0.000000013 -0.000000269 47 1 0.000000104 -0.000000883 -0.000000738 48 1 -0.000000146 -0.000000011 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 100 DE= -6.50D-11 DEPred=-3.09D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00319 0.00362 0.00544 0.00562 Eigenvalues --- 0.00860 0.00999 0.01289 0.01450 0.01516 Eigenvalues --- 0.01815 0.01874 0.01906 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02251 0.02259 0.02265 0.02425 Eigenvalues --- 0.02488 0.02508 0.02677 0.02799 0.03973 Eigenvalues --- 0.04239 0.04876 0.05092 0.05433 0.05622 Eigenvalues --- 0.05675 0.05709 0.05984 0.06442 0.06635 Eigenvalues --- 0.07359 0.07987 0.08297 0.09238 0.12506 Eigenvalues --- 0.14654 0.15361 0.15769 0.15938 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16025 0.16082 0.16168 0.16769 0.17122 Eigenvalues --- 0.17447 0.19543 0.20514 0.22008 0.22237 Eigenvalues --- 0.22667 0.22762 0.23367 0.23881 0.24083 Eigenvalues --- 0.24555 0.24651 0.24808 0.24997 0.25120 Eigenvalues --- 0.25152 0.25343 0.25865 0.26321 0.27643 Eigenvalues --- 0.27670 0.28909 0.29683 0.30773 0.31720 Eigenvalues --- 0.32931 0.33127 0.34224 0.34449 0.34458 Eigenvalues --- 0.34558 0.34667 0.34761 0.34830 0.35342 Eigenvalues --- 0.35351 0.35357 0.35461 0.35473 0.35537 Eigenvalues --- 0.35717 0.35902 0.35947 0.36082 0.36220 Eigenvalues --- 0.37008 0.41275 0.41815 0.42533 0.42816 Eigenvalues --- 0.43404 0.44704 0.44841 0.45366 0.46113 Eigenvalues --- 0.46471 0.47011 0.47153 0.47457 0.47683 Eigenvalues --- 0.48175 0.49117 0.49655 0.51476 0.52422 Eigenvalues --- 0.53194 0.53729 0.54895 0.56277 0.60606 Eigenvalues --- 0.64816 0.67481 1.26691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.22775205D-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= 1.73118573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27256 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11975 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 -2.23421 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 0.00000 0.00000 0.00000 0.00000 3.01386 D69 -0.00313 -0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D73 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D76 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95721 0.00000 0.00000 0.00002 0.00002 -2.95720 D90 0.18737 0.00000 0.00000 0.00002 0.00002 0.18739 D91 0.20197 0.00000 0.00000 0.00002 0.00002 0.20198 D92 -2.93664 0.00000 0.00000 0.00002 0.00002 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.444175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671834 2.621709 2 9 0 -3.554164 -0.958761 1.771971 3 9 0 -6.963783 -0.889620 -1.441927 4 8 0 -0.771347 0.245910 -1.229453 5 7 0 -2.101966 1.983031 0.745694 6 7 0 1.547138 -1.082996 0.259977 7 7 0 -1.827004 2.687794 -0.372888 8 7 0 -3.686369 3.488528 0.624266 9 7 0 8.584633 0.992335 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290951 12 6 0 -1.349058 0.787615 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906780 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423573 -0.236799 -1.772291 18 6 0 2.643292 -0.980272 1.083772 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218925 2.462677 1.314802 22 6 0 2.395880 -1.261429 2.404873 23 6 0 -5.668769 -0.737683 -1.129732 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805264 3.579433 -0.398394 26 6 0 5.127246 -0.656792 1.224524 27 6 0 3.959570 -0.086076 -0.813441 28 6 0 6.326043 -0.253792 0.657964 29 6 0 5.153738 0.318154 -1.390280 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653823 -1.243923 32 1 0 -1.545339 -2.022939 1.050775 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385044 1.985319 35 1 0 -0.124131 -2.144608 -1.658510 36 1 0 -1.791737 -2.677207 -1.356484 37 1 0 -0.434536 -3.527917 -0.590873 38 1 0 -0.965735 1.199979 -1.302745 39 1 0 -2.690567 0.027766 -2.526459 40 1 0 -5.988685 -1.203341 0.958392 41 1 0 -5.104450 -0.247473 -3.140509 42 1 0 -3.640792 2.041832 2.216515 43 1 0 3.077528 -1.238507 3.243619 44 1 0 -2.874531 4.321611 -1.181346 45 1 0 5.129671 -1.052015 2.235701 46 1 0 3.029788 -0.028313 -1.369634 47 1 0 7.251799 -0.321688 1.220368 48 1 0 5.173426 0.698169 -2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790866 7 N 5.881580 4.569560 6.350373 2.794801 1.350379 8 N 7.089620 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012345 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302824 5.604724 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875437 3.468088 5.732488 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074720 6.554346 25 C 7.021856 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710995 27 C 4.964231 7.993882 10.970886 4.760762 6.591989 28 C 6.083331 9.967772 13.469717 7.361045 8.720229 29 C 6.283833 9.351893 12.177673 5.927707 7.744639 30 C 6.763164 10.262514 13.379632 7.139471 8.738377 31 C 8.188649 11.647215 14.626433 8.360955 9.972905 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263178 3.879402 7.413987 2.555991 2.075309 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824477 3.980759 5.472918 3.098701 5.121836 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761697 3.034581 5.746292 4.830501 2.129497 43 H 2.451894 6.798776 11.086208 6.084876 6.591289 44 H 7.968122 6.088211 6.629239 4.586614 3.127186 45 H 4.444326 8.696709 12.641319 6.965193 7.982994 46 H 4.883529 7.354172 10.030879 3.813590 5.903813 47 H 6.790837 10.838772 14.473878 8.408012 9.645204 48 H 7.106841 9.817248 12.278595 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634634 12.740131 0.000000 10 C 3.179291 2.946703 4.380057 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535543 2.417334 3.596275 10.313182 1.549554 13 C 4.624162 3.312941 4.119675 11.709760 1.531702 14 C 3.005869 5.362142 6.863080 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269159 12.831144 2.571201 17 C 5.436371 3.613946 4.437410 12.071055 2.543256 18 C 1.375043 5.963231 7.761826 6.860034 4.371308 19 C 6.824708 5.032821 4.720263 14.123170 3.861225 20 C 6.778789 4.599149 4.873432 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276188 3.504229 22 C 2.313607 6.414442 7.920000 7.772181 4.748266 23 C 7.356619 5.202487 4.986711 14.370198 4.327774 24 C 2.446590 6.672719 8.631297 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754716 4.038000 26 C 3.732181 7.880329 9.758269 4.832391 6.767392 27 C 2.822394 6.432176 8.561845 4.835151 5.497374 28 C 4.866611 8.728560 10.688989 3.509380 7.856298 29 C 4.206440 7.441844 9.605060 3.512157 6.788258 30 C 5.059976 8.535935 10.622194 2.592457 7.869070 31 C 6.455178 9.663368 11.766419 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330939 2.162197 34 H 3.973510 3.297852 3.919329 10.965390 2.202718 35 H 2.756946 5.282491 7.045057 9.256725 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760225 37 H 3.260156 6.373504 7.828249 10.151667 3.496611 38 H 3.737460 1.954485 4.043845 9.561798 1.929022 39 H 5.191932 3.529782 4.784932 11.344979 2.702396 40 H 7.569074 5.850882 5.236978 14.979460 4.725561 41 H 7.516982 5.197804 5.490191 13.818169 4.710258 42 H 6.364526 3.226779 2.151805 12.886821 3.901783 43 H 3.356844 7.249097 8.657724 7.743186 5.761917 44 H 7.130100 2.102444 2.147869 11.945218 4.873142 45 H 4.091331 8.317827 10.046682 5.636959 7.075456 46 H 2.442588 5.653244 7.839042 5.658782 4.695859 47 H 5.834818 9.696397 11.598130 3.486759 8.845932 48 H 4.840888 7.556548 9.770845 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525110 3.396477 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637908 8.276405 6.579979 4.721816 27 C 5.188905 5.691290 6.947875 5.362874 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958951 8.211044 6.628859 5.493889 30 C 7.514188 7.898425 9.341685 7.676715 6.294983 31 C 8.887422 9.217862 10.634231 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700770 6.235150 5.545710 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839664 8.562711 6.878840 4.850318 46 H 4.528530 5.065593 6.081780 4.610952 3.695193 47 H 8.283083 8.673915 10.361686 8.623981 6.869058 48 H 7.013780 7.379095 8.447618 6.965362 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105995 6.802416 4.128205 4.726013 22 C 6.631155 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078859 25 C 4.579967 4.102867 7.257720 5.179114 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026728 7.446672 2.476205 9.327940 8.824135 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598903 7.064413 3.955754 5.098704 43 H 7.547695 8.272068 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980419 5.938690 5.163159 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242441 6.469271 2.659850 8.498590 7.836122 47 H 11.216990 11.087236 4.657331 12.584800 12.469897 48 H 9.665536 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713788 8.820789 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962363 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138063 27 C 7.909257 3.766182 9.655545 1.402996 7.705271 28 C 9.945704 4.417375 12.136949 2.424393 9.959431 29 C 9.056375 4.950156 10.877010 2.424381 8.658262 30 C 10.014953 5.216377 12.062681 2.800118 9.744610 31 C 11.244021 6.622180 13.321774 4.229539 10.822214 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568848 3.887184 34 H 2.649698 4.450338 5.155369 5.915377 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677339 5.577223 5.089499 5.509242 3.140624 39 H 4.578563 7.200834 3.377344 7.303193 4.141999 40 H 4.608502 8.508619 2.163202 9.947129 5.903385 41 H 5.545261 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883924 4.799559 8.189708 3.146438 43 H 7.554100 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548407 1.081036 45 H 9.104953 2.747014 11.315090 2.163251 9.557822 46 H 7.242764 4.021108 8.730731 2.146168 6.928706 47 H 10.835020 5.085874 13.139145 3.409993 10.907963 48 H 9.348547 5.891260 11.011166 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819700 6.764295 6.054469 6.927081 34 H 6.965102 6.346839 8.177166 7.655776 8.485115 35 H 6.172718 4.650625 7.109569 5.830355 6.966613 36 H 7.656109 6.331381 8.708001 7.563924 8.671665 37 H 6.517089 5.586052 7.614783 6.830821 7.755660 38 H 6.852672 5.113902 7.689464 6.183303 7.402090 39 H 8.698086 6.868167 9.566560 7.931479 9.229650 40 H 11.132541 10.166388 12.354935 11.488463 12.522097 41 H 11.131427 9.359367 12.045107 10.421788 11.726095 42 H 9.227410 8.454237 10.345857 9.660424 10.545989 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726312 8.140515 10.438770 8.973540 10.097059 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238343 3.318474 0.000000 34 H 9.845513 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898482 4.857327 1.774752 38 H 8.563011 4.032642 2.547378 3.469928 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823674 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580339 5.216324 5.924737 44 H 11.079090 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848540 5.916302 7.000674 6.630315 46 H 4.602419 5.546954 4.307040 5.827678 3.809115 47 H 2.670549 8.961733 7.668994 9.029404 8.124981 48 H 2.672845 8.031253 6.531285 8.177495 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201181 7.013102 4.499981 5.239770 4.198407 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965609 6.714165 7.399058 9.219557 11.192509 46 H 5.501264 4.985503 4.180596 5.836424 9.387930 47 H 9.694028 8.522925 8.729802 10.630686 13.272391 48 H 7.810878 7.253042 6.257798 7.893424 11.812406 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448613 4.162932 9.269424 0.000000 45 H 11.588277 9.300176 2.293898 10.228358 0.000000 46 H 8.327656 7.851279 4.769586 7.336094 4.296034 47 H 13.103421 11.190490 4.728493 11.396096 2.463272 48 H 10.347333 10.043449 6.330141 8.910705 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839713572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296104337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 423. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2599 193. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000122 -0.000000604 -0.000000349 2 9 0.000000083 -0.000000037 0.000000149 3 9 -0.000000215 0.000000871 0.000000503 4 8 -0.000000081 0.000000271 0.000000148 5 7 0.000000138 0.000000041 0.000000650 6 7 -0.000000120 -0.000000186 -0.000000365 7 7 0.000000247 0.000000187 0.000000665 8 7 0.000000419 0.000000108 0.000001083 9 7 -0.000000102 -0.000000449 -0.000000591 10 6 -0.000000009 0.000000118 0.000000070 11 6 -0.000000152 0.000000042 -0.000000212 12 6 0.000000197 -0.000000083 0.000000312 13 6 -0.000000111 0.000000334 0.000000186 14 6 -0.000000282 0.000000214 -0.000000412 15 6 0.000000075 -0.000000206 -0.000000345 16 6 0.000000018 0.000000246 0.000000218 17 6 -0.000000155 0.000000622 0.000000342 18 6 -0.000000077 -0.000000471 -0.000000479 19 6 -0.000000018 0.000000411 0.000000379 20 6 -0.000000192 0.000000816 0.000000386 21 6 0.000000373 0.000000024 0.000000800 22 6 0.000000126 -0.000000687 -0.000000370 23 6 -0.000000193 0.000000694 0.000000379 24 6 0.000000072 -0.000000462 -0.000000395 25 6 0.000000240 0.000000393 0.000000939 26 6 0.000000170 -0.000000670 -0.000000588 27 6 -0.000000117 -0.000000200 -0.000000465 28 6 0.000000022 -0.000000664 -0.000000687 29 6 0.000000038 -0.000000190 -0.000000407 30 6 0.000000035 -0.000000442 -0.000000518 31 6 -0.000000111 -0.000000459 -0.000000563 32 1 -0.000000059 -0.000000066 -0.000000230 33 1 0.000000225 -0.000000206 0.000000248 34 1 0.000000233 -0.000000242 0.000000233 35 1 -0.000000340 0.000000312 -0.000000374 36 1 -0.000000343 0.000000407 -0.000000320 37 1 -0.000000357 0.000000141 -0.000000612 38 1 -0.000000012 0.000000322 0.000000327 39 1 -0.000000230 0.000000701 0.000000279 40 1 -0.000000016 0.000000326 0.000000349 41 1 -0.000000317 0.000001032 0.000000441 42 1 0.000000425 -0.000000096 0.000000691 43 1 0.000000210 -0.000000903 -0.000000501 44 1 0.000000288 0.000000474 0.000001086 45 1 0.000000116 -0.000000862 -0.000000691 46 1 -0.000000153 -0.000000032 -0.000000286 47 1 0.000000061 -0.000000867 -0.000000751 48 1 -0.000000170 -0.000000021 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001086 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 101 DE= 3.55D-11 DEPred=-1.44D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 Eigenvalues --- 0.00148 0.00334 0.00367 0.00544 0.00583 Eigenvalues --- 0.00872 0.01000 0.01315 0.01444 0.01515 Eigenvalues --- 0.01815 0.01874 0.01902 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02251 0.02259 0.02266 0.02425 Eigenvalues --- 0.02489 0.02509 0.02670 0.02800 0.03974 Eigenvalues --- 0.04238 0.04875 0.05085 0.05425 0.05623 Eigenvalues --- 0.05674 0.05708 0.05988 0.06449 0.06645 Eigenvalues --- 0.07358 0.07998 0.08299 0.09240 0.12530 Eigenvalues --- 0.14672 0.15307 0.15792 0.15945 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16026 0.16083 0.16169 0.16791 0.17119 Eigenvalues --- 0.17437 0.19522 0.20518 0.22005 0.22252 Eigenvalues --- 0.22651 0.22787 0.23376 0.23865 0.24100 Eigenvalues --- 0.24550 0.24614 0.24805 0.24998 0.25128 Eigenvalues --- 0.25144 0.25354 0.25866 0.26319 0.27646 Eigenvalues --- 0.27699 0.28902 0.29685 0.30789 0.31748 Eigenvalues --- 0.32910 0.33151 0.34228 0.34449 0.34457 Eigenvalues --- 0.34549 0.34677 0.34761 0.34829 0.35341 Eigenvalues --- 0.35352 0.35355 0.35460 0.35471 0.35536 Eigenvalues --- 0.35711 0.35902 0.35949 0.36089 0.36222 Eigenvalues --- 0.37012 0.41278 0.41826 0.42524 0.42822 Eigenvalues --- 0.43410 0.44727 0.44847 0.45362 0.46102 Eigenvalues --- 0.46466 0.47007 0.47147 0.47453 0.47685 Eigenvalues --- 0.48160 0.49132 0.49658 0.51519 0.52457 Eigenvalues --- 0.53231 0.53738 0.54886 0.56277 0.60617 Eigenvalues --- 0.64834 0.67433 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.21750887D-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= 1.48322368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.244505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671845 2.621702 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963784 -0.889611 -1.441932 4 8 0 -0.771347 0.245916 -1.229452 5 7 0 -2.101966 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827007 2.687796 -0.372874 8 7 0 -3.686366 3.488529 0.624292 9 7 0 8.584634 0.992325 -1.721472 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803573 -2.548624 -0.906792 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931949 -0.771249 0.483796 17 6 0 -3.423574 -0.236789 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934680 0.187752 20 6 0 -4.761710 -0.391402 -2.121648 21 6 0 -3.218922 2.462673 1.314820 22 6 0 2.395877 -1.261436 2.404870 23 6 0 -5.668770 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579437 -0.398371 26 6 0 5.127238 -0.656737 1.224543 27 6 0 3.959579 -0.086130 -0.813462 28 6 0 6.326034 -0.253739 0.657981 29 6 0 5.153747 0.318096 -1.390302 30 6 0 6.345015 0.238215 -0.655519 31 6 0 7.579640 0.653816 -1.243928 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293425 1.048733 1.149660 34 1 0 -1.717344 0.385033 1.985321 35 1 0 -0.124129 -2.144601 -1.658519 36 1 0 -1.791735 -2.677200 -1.356498 37 1 0 -0.434536 -3.527914 -0.590888 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690567 0.027780 -2.526459 40 1 0 -5.988685 -1.203347 0.958384 41 1 0 -5.104450 -0.247455 -3.140511 42 1 0 -3.640787 2.041824 2.216532 43 1 0 3.077525 -1.238521 3.243617 44 1 0 -2.874532 4.321619 -1.181319 45 1 0 5.129657 -1.051911 2.235739 46 1 0 3.029803 -0.028408 -1.369669 47 1 0 7.251784 -0.321592 1.220402 48 1 0 5.173442 0.698068 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790865 7 N 5.881579 4.569559 6.350370 2.794802 1.350379 8 N 7.089616 4.594901 5.846269 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398595 11.012352 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074720 6.554345 25 C 7.021854 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452145 7.710968 27 C 4.964234 7.993891 10.970889 4.760773 6.592021 28 C 6.083332 9.967767 13.469715 7.361038 8.720207 29 C 6.283836 9.351902 12.177675 5.927716 7.744669 30 C 6.763166 10.262516 13.379632 7.139472 8.738381 31 C 8.188651 11.647217 14.626433 8.360955 9.972911 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893428 4.681416 7.093376 3.842265 5.910776 38 H 5.155366 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034587 5.746301 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084876 6.591287 44 H 7.968120 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982946 46 H 4.883532 7.354188 10.030885 3.813614 5.903874 47 H 6.790837 10.838762 14.473874 8.408001 9.645167 48 H 7.106844 9.817261 12.278599 6.077103 8.032508 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634642 12.740137 0.000000 10 C 3.179291 2.946703 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119680 11.709760 1.531703 14 C 3.005869 5.362143 6.863084 10.066800 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831145 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032819 4.720269 14.123170 3.861225 20 C 6.778790 4.599147 4.873440 13.423850 3.838359 21 C 6.033224 2.199185 1.322011 12.276194 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202485 4.986718 14.370198 4.327774 24 C 2.446590 6.672719 8.631295 5.392572 5.466034 25 C 6.412106 1.323882 1.352939 11.754725 4.038002 26 C 3.732185 7.880302 9.758235 4.832391 6.767384 27 C 2.822388 6.432213 8.561881 4.835151 5.497384 28 C 4.866614 8.728538 10.688960 3.509380 7.856291 29 C 4.206436 7.441879 9.605095 3.512157 6.788266 30 C 5.059975 8.535940 10.622197 2.592457 7.869071 31 C 6.455178 9.663375 11.766424 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953553 2.712289 4.211967 9.330944 2.162198 34 H 3.973509 3.297852 3.919329 10.965395 2.202718 35 H 2.756947 5.282493 7.045063 9.256718 2.813203 36 H 4.037640 5.454534 6.747545 11.012160 2.760224 37 H 3.260158 6.373504 7.828252 10.151661 3.496611 38 H 3.737460 1.954486 4.043848 9.561801 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850881 5.236983 14.979461 4.725561 41 H 7.516983 5.197802 5.490198 13.818167 4.710258 42 H 6.364525 3.226778 2.151805 12.886825 3.901786 43 H 3.356844 7.249097 8.657719 7.743193 5.761916 44 H 7.130101 2.102444 2.147869 11.945227 4.873144 45 H 4.091339 8.317779 10.046623 5.636957 7.075444 46 H 2.442578 5.653314 7.839110 5.658782 4.695878 47 H 5.834822 9.696360 11.598082 3.486759 8.845922 48 H 4.840881 7.556606 9.770905 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637888 8.276400 6.579996 4.721819 27 C 5.188900 5.691315 6.947882 5.362854 4.108234 28 C 7.339021 7.754973 9.366532 7.651556 5.968499 29 C 6.549915 6.958973 8.211050 6.628840 5.493887 30 C 7.514187 7.898428 9.341686 7.676712 6.294983 31 C 8.887421 9.217866 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235154 5.545709 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839627 8.562704 6.878871 4.850325 46 H 4.528521 5.065640 6.081793 4.610912 3.695187 47 H 8.283088 8.673888 10.361678 8.624001 6.869062 48 H 7.013773 7.379130 8.447628 6.965331 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802412 4.128210 4.726019 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750255 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327945 8.824139 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389083 9.843685 4.267622 11.710036 11.220753 31 C 11.727426 11.051835 5.697013 13.031869 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598910 7.064408 3.955763 5.098712 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938692 5.163161 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962362 0.000000 26 C 8.910514 3.036307 11.050021 1.402751 9.138031 27 C 7.909289 3.766187 9.655550 1.402996 7.705309 28 C 9.945678 4.417375 12.136946 2.424393 9.959405 29 C 9.056406 4.950161 10.877014 2.424381 8.658299 30 C 10.014956 5.216380 12.062681 2.800119 9.744614 31 C 11.244025 6.622183 13.321774 4.229540 10.822221 32 H 4.794931 4.236352 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568846 3.887185 34 H 2.649698 4.450334 5.155369 5.915376 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703481 5.955920 5.380503 7.494789 38 H 3.677342 5.577222 5.089499 5.509242 3.140627 39 H 4.578568 7.200833 3.377344 7.303193 4.142002 40 H 4.608507 8.508619 2.163202 9.947129 5.903387 41 H 5.545266 9.382660 2.145225 9.744564 5.239340 42 H 1.080819 6.883917 4.799568 8.189704 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473988 5.779871 8.548407 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242826 4.021115 8.730738 2.146168 6.928779 47 H 10.834977 5.085873 13.139140 3.409993 10.907919 48 H 9.348599 5.891266 11.011171 3.410030 8.717567 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683117 4.819731 6.764275 6.054496 6.927084 34 H 6.965083 6.346861 8.177151 7.655796 8.485118 35 H 6.172734 4.650601 7.109581 5.830334 6.966609 36 H 7.656124 6.331362 8.708012 7.563905 8.671661 37 H 6.517115 5.586024 7.614802 6.830796 7.755657 38 H 6.852657 5.113923 7.689451 6.183322 7.402092 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166394 12.354931 11.488469 12.522098 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227379 8.454266 10.345830 9.660451 10.545991 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726280 8.140556 10.438743 8.973580 10.097064 45 H 1.085673 3.405795 2.134881 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238348 3.318473 0.000000 34 H 9.845517 2.588693 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488743 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870785 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823676 4.719348 3.650928 2.549126 6.701422 43 H 6.632348 5.176368 4.580337 5.216321 5.924737 44 H 11.079098 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916257 7.000639 6.630346 46 H 4.602419 5.546945 4.307098 5.827718 3.809067 47 H 2.670549 8.961738 7.668962 9.029379 8.125001 48 H 2.672845 8.031246 6.531328 8.177527 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198416 43 H 6.851317 5.681490 6.554665 8.256402 9.349850 44 H 7.084251 8.241199 3.660989 4.503366 6.693395 45 H 7.965639 6.714213 7.399032 9.219553 11.192502 46 H 5.501227 4.985448 4.180641 5.836433 9.387941 47 H 9.694047 8.522957 8.729781 10.630681 13.272384 48 H 7.810847 7.253000 6.257831 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588277 9.300121 2.293881 10.228302 0.000000 46 H 8.327660 7.851335 4.769598 7.336169 4.296035 47 H 13.103418 11.190447 4.728488 11.396050 2.463270 48 H 10.347335 10.043496 6.330154 8.910774 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837015858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293407062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2833 1657. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000000501 -0.000000455 2 9 0.000000115 -0.000000044 0.000000195 3 9 -0.000000191 0.000000868 0.000000499 4 8 -0.000000113 0.000000352 0.000000118 5 7 0.000000423 0.000000087 0.000000311 6 7 0.000000008 -0.000000225 -0.000000356 7 7 0.000000054 0.000000232 0.000000889 8 7 0.000000182 0.000000407 0.000000969 9 7 0.000000045 -0.000000402 -0.000000672 10 6 -0.000000033 0.000000208 0.000000160 11 6 -0.000000012 -0.000000076 -0.000000206 12 6 0.000000145 -0.000000051 0.000000299 13 6 -0.000000022 0.000000324 0.000000248 14 6 -0.000000328 0.000000257 -0.000000372 15 6 -0.000000238 -0.000000268 -0.000000198 16 6 -0.000000017 0.000000246 0.000000233 17 6 -0.000000185 0.000000623 0.000000242 18 6 0.000000234 -0.000000397 -0.000000269 19 6 -0.000000106 0.000000413 0.000000275 20 6 -0.000000248 0.000000799 0.000000379 21 6 0.000000442 -0.000000112 0.000000851 22 6 0.000000118 -0.000000691 -0.000000567 23 6 -0.000000130 0.000000703 0.000000457 24 6 -0.000000066 -0.000000428 -0.000000608 25 6 0.000000550 0.000000105 0.000000881 26 6 -0.000000040 -0.000000725 -0.000000599 27 6 0.000000044 -0.000000185 -0.000000301 28 6 0.000000116 -0.000000671 -0.000000729 29 6 -0.000000147 -0.000000212 -0.000000351 30 6 -0.000000020 -0.000000402 -0.000000653 31 6 -0.000000286 -0.000000510 -0.000000450 32 1 -0.000000074 -0.000000090 -0.000000224 33 1 0.000000168 -0.000000212 0.000000232 34 1 0.000000239 -0.000000233 0.000000253 35 1 -0.000000326 0.000000317 -0.000000400 36 1 -0.000000355 0.000000394 -0.000000340 37 1 -0.000000348 0.000000136 -0.000000632 38 1 0.000000007 0.000000286 0.000000329 39 1 -0.000000236 0.000000704 0.000000267 40 1 0.000000011 0.000000333 0.000000355 41 1 -0.000000296 0.000001030 0.000000457 42 1 0.000000340 -0.000000144 0.000000833 43 1 0.000000207 -0.000000895 -0.000000554 44 1 0.000000233 0.000000478 0.000001126 45 1 0.000000145 -0.000000937 -0.000000652 46 1 -0.000000086 0.000000016 -0.000000266 47 1 0.000000114 -0.000000913 -0.000000713 48 1 -0.000000161 0.000000003 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001126 RMS 0.000000421 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 0.000000056 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 102 DE= -2.96D-11 DEPred=-9.24D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00199 0.00311 0.00362 0.00542 0.00570 Eigenvalues --- 0.00869 0.00999 0.01294 0.01448 0.01516 Eigenvalues --- 0.01815 0.01873 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02251 0.02259 0.02266 0.02425 Eigenvalues --- 0.02488 0.02508 0.02681 0.02797 0.03973 Eigenvalues --- 0.04237 0.04875 0.05089 0.05429 0.05621 Eigenvalues --- 0.05674 0.05708 0.05983 0.06437 0.06623 Eigenvalues --- 0.07348 0.07982 0.08287 0.09238 0.12511 Eigenvalues --- 0.14666 0.15304 0.15774 0.15941 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16012 Eigenvalues --- 0.16025 0.16082 0.16169 0.16778 0.17119 Eigenvalues --- 0.17439 0.19514 0.20520 0.21996 0.22231 Eigenvalues --- 0.22637 0.22762 0.23369 0.23867 0.24087 Eigenvalues --- 0.24549 0.24631 0.24811 0.24997 0.25124 Eigenvalues --- 0.25145 0.25343 0.25863 0.26317 0.27645 Eigenvalues --- 0.27688 0.28890 0.29678 0.30765 0.31744 Eigenvalues --- 0.32929 0.33139 0.34225 0.34448 0.34456 Eigenvalues --- 0.34547 0.34680 0.34758 0.34828 0.35343 Eigenvalues --- 0.35352 0.35358 0.35461 0.35471 0.35536 Eigenvalues --- 0.35711 0.35902 0.35949 0.36085 0.36227 Eigenvalues --- 0.37030 0.41289 0.41826 0.42525 0.42816 Eigenvalues --- 0.43383 0.44695 0.44837 0.45372 0.46121 Eigenvalues --- 0.46467 0.46999 0.47154 0.47459 0.47683 Eigenvalues --- 0.48180 0.49115 0.49679 0.51442 0.52459 Eigenvalues --- 0.53218 0.53737 0.54887 0.56267 0.60601 Eigenvalues --- 0.64833 0.67464 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.95132821D-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= 1.99282981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.693854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671830 2.621712 2 9 0 -3.554164 -0.958756 1.771974 3 9 0 -6.963783 -0.889623 -1.441925 4 8 0 -0.771346 0.245907 -1.229454 5 7 0 -2.101965 1.983033 0.745689 6 7 0 1.547138 -1.082995 0.259979 7 7 0 -1.827003 2.687794 -0.372895 8 7 0 -3.686371 3.488527 0.624255 9 7 0 8.584632 0.992340 -1.721464 10 6 0 -1.491788 -0.228673 -0.118116 11 6 0 -0.879069 -1.600216 0.290955 12 6 0 -1.349058 0.787617 1.042875 13 6 0 -2.971508 -0.419825 -0.464531 14 6 0 -0.803574 -2.548630 -0.906774 15 6 0 0.480110 -1.430930 0.907704 16 6 0 -3.931949 -0.771245 0.483802 17 6 0 -3.423573 -0.236803 -1.772291 18 6 0 2.643293 -0.980272 1.083773 19 6 0 -5.275576 -0.934678 0.187760 20 6 0 -4.761710 -0.391419 -2.121645 21 6 0 -3.218926 2.462679 1.314793 22 6 0 2.395881 -1.261427 2.404874 23 6 0 -5.668769 -0.737686 -1.129730 24 6 0 3.928008 -0.574167 0.501538 25 6 0 -2.805264 3.579431 -0.398405 26 6 0 5.127250 -0.656816 1.224516 27 6 0 3.959566 -0.086052 -0.813432 28 6 0 6.326046 -0.253815 0.657956 29 6 0 5.153734 0.318179 -1.390270 30 6 0 6.345013 0.238221 -0.655514 31 6 0 7.579638 0.653827 -1.243921 32 1 0 -1.545339 -2.022937 1.050780 33 1 0 -0.293424 1.048741 1.149651 34 1 0 -1.717343 0.385049 1.985319 35 1 0 -0.124132 -2.144612 -1.658505 36 1 0 -1.791737 -2.677210 -1.356478 37 1 0 -0.434537 -3.527918 -0.590865 38 1 0 -0.965734 1.199976 -1.302748 39 1 0 -2.690567 0.027759 -2.526460 40 1 0 -5.988685 -1.203338 0.958395 41 1 0 -5.104449 -0.247481 -3.140509 42 1 0 -3.640793 2.041835 2.216507 43 1 0 3.077530 -1.238503 3.243620 44 1 0 -2.874530 4.321607 -1.181358 45 1 0 5.129677 -1.052060 2.235684 46 1 0 3.029781 -0.028272 -1.369618 47 1 0 7.251806 -0.321729 1.220353 48 1 0 5.173419 0.698214 -2.406778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998691 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059372 4.790865 7 N 5.881582 4.569560 6.350374 2.794801 1.350379 8 N 7.089622 4.594896 5.846258 4.737952 2.188973 9 N 9.349289 12.781285 15.664391 9.398594 11.012341 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595802 2.905839 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302824 5.604725 19 C 6.536343 2.339567 2.346901 4.867275 4.346968 20 C 7.380441 4.115860 2.357828 4.138259 4.575355 21 C 5.875439 3.468086 5.732485 4.168683 1.342215 22 C 1.714180 5.991261 10.126175 5.050914 5.788785 23 C 7.489452 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068318 5.074720 6.554346 25 C 7.021857 5.085915 6.193114 3.992473 2.086161 26 C 4.709569 8.703898 12.383747 6.452156 7.711007 27 C 4.964230 7.993878 10.970884 4.760757 6.591975 28 C 6.083331 9.967775 13.469718 7.361047 8.720238 29 C 6.283832 9.351890 12.177671 5.927703 7.744625 30 C 6.763163 10.262513 13.379631 7.139471 8.738374 31 C 8.188648 11.647214 14.626433 8.360954 9.972902 32 H 2.800027 2.384949 6.071038 3.308502 4.055947 33 H 3.263179 3.879402 7.413987 2.555991 2.075308 34 H 3.271473 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993953 6.957207 2.513474 5.170051 36 H 4.824477 3.980759 5.472917 3.098701 5.121836 37 H 3.893427 4.681418 7.093374 3.842264 5.910776 38 H 5.155367 4.562237 6.353140 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761700 3.034578 5.746288 4.830500 2.129497 43 H 2.451894 6.798777 11.086209 6.084876 6.591291 44 H 7.968123 6.088210 6.629238 4.586613 3.127186 45 H 4.444326 8.696714 12.641320 6.965198 7.983015 46 H 4.883528 7.354164 10.030876 3.813580 5.903786 47 H 6.790837 10.838776 14.473879 8.408016 9.645219 48 H 7.106839 9.817241 12.278593 6.077081 8.032435 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634629 12.740127 0.000000 10 C 3.179291 2.946703 4.380056 10.275984 0.000000 11 C 2.480918 4.441430 5.821283 10.016627 1.556886 12 C 3.535543 2.417334 3.596274 10.313179 1.549554 13 C 4.624161 3.312942 4.119672 11.709759 1.531702 14 C 3.005868 5.362142 6.863078 10.066807 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492510 4.138801 4.269156 12.831143 2.571201 17 C 5.436371 3.613947 4.437407 12.071055 2.543256 18 C 1.375043 5.963231 7.761827 6.860034 4.371308 19 C 6.824708 5.032822 4.720260 14.123169 3.861224 20 C 6.778788 4.599151 4.873429 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276185 3.504227 22 C 2.313608 6.414444 7.920004 7.772179 4.748266 23 C 7.356619 5.202488 4.986707 14.370198 4.327774 24 C 2.446590 6.672718 8.631298 5.392571 5.466034 25 C 6.412104 1.323881 1.352939 11.754712 4.037999 26 C 3.732180 7.880341 9.758283 4.832391 6.767395 27 C 2.822396 6.432159 8.561829 4.835151 5.497369 28 C 4.866610 8.728569 10.689001 3.509380 7.856300 29 C 4.206441 7.441828 9.605044 3.512156 6.788254 30 C 5.059976 8.535932 10.622192 2.592457 7.869069 31 C 6.455178 9.663363 11.766416 1.163035 9.183519 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953555 2.712287 4.211969 9.330935 2.162197 34 H 3.973510 3.297852 3.919329 10.965388 2.202718 35 H 2.756946 5.282491 7.045055 9.256727 2.813202 36 H 4.037640 5.454534 6.747537 11.012168 2.760225 37 H 3.260156 6.373504 7.828247 10.151670 3.496611 38 H 3.737459 1.954485 4.043843 9.561795 1.929022 39 H 5.191932 3.529783 4.784929 11.344978 2.702396 40 H 7.569074 5.850883 5.236975 14.979459 4.725561 41 H 7.516981 5.197806 5.490187 13.818169 4.710258 42 H 6.364526 3.226779 2.151805 12.886818 3.901781 43 H 3.356844 7.249098 8.657727 7.743183 5.761918 44 H 7.130100 2.102444 2.147869 11.945213 4.873141 45 H 4.091327 8.317848 10.046708 5.636959 7.075461 46 H 2.442593 5.653213 7.839011 5.658782 4.695850 47 H 5.834816 9.696413 11.598150 3.486759 8.845936 48 H 4.840890 7.556521 9.770818 3.491782 7.107889 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798988 2.525109 3.396474 5.990201 5.385979 22 C 3.912638 4.480870 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476762 6.968531 5.316928 3.575894 25 C 5.569038 3.462953 4.003255 6.466709 6.132154 26 C 6.151212 6.637917 8.276408 6.579972 4.721815 27 C 5.188907 5.691279 6.947872 5.362883 4.108239 28 C 7.339017 7.754996 9.366538 7.651539 5.968496 29 C 6.549921 6.958941 8.211041 6.628868 5.493890 30 C 7.514188 7.898423 9.341684 7.676717 6.294983 31 C 8.887423 9.217860 10.634230 8.980404 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959779 2.864006 3.700767 6.235148 5.545710 43 H 4.950126 5.342577 7.142232 5.831396 3.498589 44 H 6.420090 4.445600 4.796292 7.180836 6.979217 45 H 6.339360 6.839680 8.562715 6.878826 4.850315 46 H 4.528534 5.065572 6.081773 4.610970 3.695196 47 H 8.283081 8.673926 10.361689 8.623973 6.869057 48 H 7.013783 7.379078 8.447613 6.965376 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414266 4.105992 6.802418 4.128202 4.726010 22 C 6.631156 7.236340 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078859 25 C 4.579965 4.102866 7.257721 5.179113 4.750251 26 C 9.090150 9.070493 2.508880 10.458052 10.443120 27 C 8.026725 7.446669 2.476205 9.327937 8.824133 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340697 8.603728 3.756218 10.622162 9.967671 30 C 10.389082 9.843684 4.267620 11.710034 11.220753 31 C 11.727424 11.051835 5.697012 13.031868 12.416594 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984458 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316693 4.598900 7.064415 3.955750 5.098700 43 H 7.547696 8.272068 2.218149 8.899718 9.537154 44 H 5.461504 4.629228 7.980420 5.938690 5.163158 45 H 9.233689 9.480855 2.741197 10.605521 10.828772 46 H 7.242434 6.469267 2.659850 8.498585 7.836118 47 H 11.216993 11.087238 4.657330 12.584802 12.469898 48 H 9.665531 8.670935 4.626316 10.889420 9.998769 21 22 23 24 25 21 C 0.000000 22 C 6.825196 0.000000 23 C 4.713785 8.820789 0.000000 24 C 7.807847 2.538194 9.735805 0.000000 25 C 2.086456 7.638336 5.231825 7.962363 0.000000 26 C 8.910558 3.036310 11.050025 1.402751 9.138076 27 C 7.909242 3.766180 9.655543 1.402996 7.705254 28 C 9.945715 4.417375 12.136950 2.424392 9.959442 29 C 9.056361 4.950154 10.877008 2.424380 8.658245 30 C 10.014951 5.216375 12.062680 2.800118 9.744607 31 C 11.244018 6.622178 13.321773 4.229538 10.822210 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253467 3.760961 6.105836 4.568848 3.887184 34 H 2.649698 4.450340 5.155369 5.915377 4.131559 35 H 6.296458 4.862256 5.744741 4.853032 6.445230 36 H 5.965820 5.804168 4.341030 6.371067 6.410202 37 H 6.875435 4.703478 5.955918 5.380501 7.494785 38 H 3.677337 5.577224 5.089500 5.509242 3.140622 39 H 4.578561 7.200834 3.377343 7.303192 4.141997 40 H 4.608499 8.508620 2.163202 9.947129 5.903384 41 H 5.545258 9.382661 2.145225 9.744563 5.239336 42 H 1.080819 6.883928 4.799555 8.189709 3.146438 43 H 7.554103 1.081048 9.791566 2.946807 8.431138 44 H 3.131292 8.473993 5.779868 8.548407 1.081036 45 H 9.104977 2.747017 11.315091 2.163251 9.557846 46 H 7.242737 4.021106 8.730727 2.146168 6.928674 47 H 10.835039 5.085875 13.139146 3.409993 10.907982 48 H 9.348523 5.891257 11.011163 3.410030 8.717474 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386427 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813216 6.126238 8.077302 7.504474 8.383432 33 H 5.683154 4.819686 6.764303 6.054457 6.927079 34 H 6.965110 6.346829 8.177172 7.655767 8.485113 35 H 6.172711 4.650635 7.109564 5.830365 6.966615 36 H 7.656102 6.331390 8.707996 7.563932 8.671667 37 H 6.517078 5.586065 7.614774 6.830833 7.755662 38 H 6.852678 5.113891 7.689469 6.183294 7.402089 39 H 8.698087 6.868165 9.566561 7.931477 9.229650 40 H 11.132543 10.166385 12.354936 11.488461 12.522097 41 H 11.131427 9.359366 12.045107 10.421786 11.726095 42 H 9.227424 8.454224 10.345868 9.660411 10.545988 43 H 2.935386 4.308805 4.267098 5.311009 5.297208 44 H 9.726325 8.140497 10.438781 8.973522 10.097056 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238340 3.318475 0.000000 34 H 9.845511 2.588696 1.779431 0.000000 35 H 8.206778 3.061839 4.255808 4.713275 0.000000 36 H 9.946414 2.506726 4.733744 4.533274 1.776454 37 H 9.063138 2.488744 4.898482 4.857327 1.774752 38 H 8.563009 4.032642 2.547377 3.469928 3.467150 39 H 10.368894 4.279432 4.505828 4.629359 3.472626 40 H 13.870783 4.519247 6.127351 4.671392 6.490542 41 H 12.856729 5.778097 6.575076 6.176301 5.531637 42 H 11.823671 4.719345 3.650931 2.549127 6.701415 43 H 6.632338 5.176370 4.580341 5.216326 5.924737 44 H 11.079086 6.855831 4.775705 5.182992 7.043035 45 H 4.584759 6.848536 5.916322 7.000690 6.630301 46 H 4.602418 5.546957 4.307013 5.827660 3.809136 47 H 2.670549 8.961731 7.669008 9.029415 8.124972 48 H 2.672844 8.031256 6.531265 8.177481 6.058516 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081170 4.634549 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201179 7.013100 4.499980 5.239768 4.198403 43 H 6.851317 5.681489 6.554665 8.256403 9.349853 44 H 7.084246 8.241195 3.660985 4.503362 6.693393 45 H 7.965596 6.714144 7.399069 9.219558 11.192512 46 H 5.501280 4.985527 4.180575 5.836420 9.387925 47 H 9.694019 8.522911 8.729810 10.630687 13.272394 48 H 7.810891 7.253062 6.257783 7.893422 11.812402 41 42 43 44 45 41 H 0.000000 42 H 6.006736 0.000000 43 H 10.425163 7.546618 0.000000 44 H 5.448612 4.162932 9.269426 0.000000 45 H 11.588276 9.300200 2.293906 10.228383 0.000000 46 H 8.327653 7.851254 4.769581 7.336060 4.296034 47 H 13.103422 11.190508 4.728494 11.396116 2.463272 48 H 10.347332 10.043427 6.330136 8.910674 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632084 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841279338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297669902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000117 -0.000000658 -0.000000286 2 9 0.000000077 -0.000000039 0.000000147 3 9 -0.000000197 0.000000878 0.000000508 4 8 -0.000000067 0.000000231 0.000000171 5 7 0.000000033 -0.000000055 0.000000769 6 7 -0.000000195 -0.000000173 -0.000000350 7 7 0.000000328 0.000000193 0.000000569 8 7 0.000000531 -0.000000007 0.000001121 9 7 -0.000000138 -0.000000456 -0.000000572 10 6 0.000000012 0.000000117 0.000000010 11 6 -0.000000197 0.000000067 -0.000000179 12 6 0.000000228 -0.000000122 0.000000307 13 6 -0.000000134 0.000000342 0.000000219 14 6 -0.000000257 0.000000214 -0.000000424 15 6 0.000000206 -0.000000176 -0.000000457 16 6 0.000000019 0.000000252 0.000000196 17 6 -0.000000178 0.000000620 0.000000340 18 6 -0.000000156 -0.000000506 -0.000000569 19 6 0.000000009 0.000000410 0.000000407 20 6 -0.000000157 0.000000824 0.000000388 21 6 0.000000315 0.000000163 0.000000761 22 6 0.000000112 -0.000000675 -0.000000312 23 6 -0.000000242 0.000000682 0.000000363 24 6 0.000000089 -0.000000475 -0.000000330 25 6 0.000000085 0.000000508 0.000000974 26 6 0.000000247 -0.000000657 -0.000000563 27 6 -0.000000168 -0.000000202 -0.000000542 28 6 0.000000016 -0.000000646 -0.000000694 29 6 0.000000102 -0.000000188 -0.000000418 30 6 0.000000064 -0.000000447 -0.000000481 31 6 -0.000000080 -0.000000461 -0.000000585 32 1 -0.000000058 -0.000000054 -0.000000238 33 1 0.000000263 -0.000000202 0.000000260 34 1 0.000000230 -0.000000247 0.000000232 35 1 -0.000000347 0.000000306 -0.000000365 36 1 -0.000000343 0.000000410 -0.000000314 37 1 -0.000000359 0.000000143 -0.000000604 38 1 -0.000000022 0.000000340 0.000000329 39 1 -0.000000223 0.000000704 0.000000276 40 1 -0.000000022 0.000000326 0.000000343 41 1 -0.000000325 0.000001032 0.000000439 42 1 0.000000459 -0.000000096 0.000000638 43 1 0.000000218 -0.000000903 -0.000000471 44 1 0.000000313 0.000000453 0.000001087 45 1 0.000000104 -0.000000832 -0.000000697 46 1 -0.000000172 -0.000000052 -0.000000282 47 1 0.000000037 -0.000000852 -0.000000759 48 1 -0.000000179 -0.000000033 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001121 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000058 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 103 DE= 7.73D-12 DEPred=-2.69D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00124 0.00346 0.00376 0.00546 0.00586 Eigenvalues --- 0.00878 0.01000 0.01329 0.01454 0.01515 Eigenvalues --- 0.01815 0.01877 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02425 Eigenvalues --- 0.02491 0.02508 0.02697 0.02798 0.03973 Eigenvalues --- 0.04238 0.04877 0.05099 0.05428 0.05624 Eigenvalues --- 0.05675 0.05709 0.05992 0.06449 0.06656 Eigenvalues --- 0.07350 0.07991 0.08304 0.09239 0.12545 Eigenvalues --- 0.14684 0.15402 0.15796 0.15947 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16016 Eigenvalues --- 0.16027 0.16083 0.16166 0.16799 0.17117 Eigenvalues --- 0.17437 0.19505 0.20578 0.22024 0.22266 Eigenvalues --- 0.22677 0.22818 0.23380 0.23883 0.24109 Eigenvalues --- 0.24565 0.24650 0.24812 0.24999 0.25130 Eigenvalues --- 0.25172 0.25359 0.25867 0.26320 0.27654 Eigenvalues --- 0.27710 0.28920 0.29684 0.30782 0.31765 Eigenvalues --- 0.32953 0.33166 0.34222 0.34448 0.34456 Eigenvalues --- 0.34547 0.34687 0.34759 0.34830 0.35346 Eigenvalues --- 0.35353 0.35371 0.35461 0.35471 0.35537 Eigenvalues --- 0.35712 0.35902 0.35954 0.36079 0.36242 Eigenvalues --- 0.37040 0.41281 0.41835 0.42509 0.42827 Eigenvalues --- 0.43411 0.44737 0.44883 0.45382 0.46125 Eigenvalues --- 0.46466 0.47010 0.47181 0.47469 0.47687 Eigenvalues --- 0.48189 0.49127 0.49697 0.51460 0.52440 Eigenvalues --- 0.53233 0.53727 0.54892 0.56284 0.60639 Eigenvalues --- 0.64845 0.67515 1.26665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.65102847D-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: 0.48225 0.51775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 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1.98372 0.00000 -0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 -0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 -0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 -0.00000 0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 -0.00000 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A73 2.07112 -0.00000 -0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 -0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 -0.00000 0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 -0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 0.00000 2.09626 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 -0.00000 0.00000 -3.11969 D3 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D4 3.12466 -0.00000 0.00000 -0.00000 0.00000 3.12467 D5 -2.84074 0.00000 -0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 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0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 -0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 -0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 0.00000 -2.99197 D33 -2.98231 -0.00000 -0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 -0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 -0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 -0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 -0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 -0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 -0.00000 0.00000 -0.88037 D46 -2.96089 -0.00000 -0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 -0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 -0.00000 0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 -0.00000 0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 -0.00000 0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 -0.00000 0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 -0.00000 0.00000 0.00000 -0.94037 D53 2.19438 0.00000 -0.00000 0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 -0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 -0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 -0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 -0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 -0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 -0.00000 0.00000 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-0.00226 D79 0.00323 -0.00000 -0.00000 0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 -0.00000 0.00000 -0.00000 3.13545 D84 -0.00709 0.00000 -0.00000 0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 -0.00000 0.00000 -0.00000 -3.12450 D87 3.12843 0.00000 0.00000 -0.00000 0.00000 3.12843 D88 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D89 -2.95718 -0.00000 -0.00004 0.00000 -0.00004 -2.95721 D90 0.18741 -0.00000 -0.00004 0.00000 -0.00004 0.18737 D91 0.20201 -0.00000 -0.00004 0.00000 -0.00004 0.20197 D92 -2.93660 -0.00000 -0.00004 0.00000 -0.00004 -2.93664 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 -0.00000 0.00000 -0.00000 0.02673 D103 0.00918 0.00000 -0.00000 -0.00000 -0.00000 0.00918 D104 -3.11784 -0.00000 -0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 -0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.573455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671838 2.621707 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889618 -1.441929 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101966 1.983030 0.745698 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827006 2.687795 -0.372884 8 7 0 -3.686368 3.488529 0.624275 9 7 0 8.584633 0.992332 -1.721468 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290949 12 6 0 -1.349058 0.787613 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548627 -0.906784 15 6 0 0.480110 -1.430932 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391411 -2.121647 21 6 0 -3.218923 2.462677 1.314808 22 6 0 2.395879 -1.261431 2.404872 23 6 0 -5.668769 -0.737682 -1.129734 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579434 -0.398387 26 6 0 5.127244 -0.656775 1.224530 27 6 0 3.959573 -0.086092 -0.813447 28 6 0 6.326040 -0.253776 0.657969 29 6 0 5.153741 0.318136 -1.390287 30 6 0 6.345014 0.238218 -0.655517 31 6 0 7.579639 0.653821 -1.243925 32 1 0 -1.545339 -2.022940 1.050772 33 1 0 -0.293425 1.048737 1.149655 34 1 0 -1.717344 0.385041 1.985320 35 1 0 -0.124130 -2.144606 -1.658513 36 1 0 -1.791736 -2.677205 -1.356488 37 1 0 -0.434536 -3.527916 -0.590877 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027770 -2.526459 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104449 -0.247468 -3.140510 42 1 0 -3.640789 2.041830 2.216521 43 1 0 3.077527 -1.238512 3.243619 44 1 0 -2.874531 4.321614 -1.181337 45 1 0 5.129667 -1.051983 2.235712 46 1 0 3.029792 -0.028342 -1.369644 47 1 0 7.251795 -0.321658 1.220378 48 1 0 5.173431 0.698138 -2.406807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790865 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594900 5.846266 4.737956 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012347 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302824 5.604724 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468089 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074720 6.554346 25 C 7.021855 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703892 12.383746 6.452150 7.710987 27 C 4.964232 7.993885 10.970887 4.760765 6.591999 28 C 6.083332 9.967771 13.469717 7.361042 8.720222 29 C 6.283834 9.351896 12.177673 5.927710 7.744649 30 C 6.763164 10.262514 13.379632 7.139472 8.738378 31 C 8.188650 11.647216 14.626433 8.360954 9.972907 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555992 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957209 2.513475 5.170052 36 H 4.824477 3.980759 5.472919 3.098701 5.121837 37 H 3.893427 4.681417 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034584 5.746298 4.830503 2.129497 43 H 2.451893 6.798776 11.086208 6.084876 6.591289 44 H 7.968122 6.088211 6.629240 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965189 7.982980 46 H 4.883530 7.354177 10.030881 3.813598 5.903832 47 H 6.790837 10.838769 14.473877 8.408008 9.645193 48 H 7.106841 9.817252 12.278596 6.077092 8.032474 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634637 12.740132 0.000000 10 C 3.179291 2.946703 4.380059 10.275985 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312940 4.119678 11.709760 1.531703 14 C 3.005869 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269162 12.831144 2.571201 17 C 5.436371 3.613945 4.437414 12.071055 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824708 5.032820 4.720266 14.123170 3.861225 20 C 6.778789 4.599149 4.873437 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276189 3.504230 22 C 2.313607 6.414442 7.919999 7.772182 4.748265 23 C 7.356620 5.202486 4.986715 14.370198 4.327774 24 C 2.446590 6.672719 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754719 4.038001 26 C 3.732183 7.880321 9.758258 4.832390 6.767390 27 C 2.822392 6.432188 8.561856 4.835151 5.497377 28 C 4.866612 8.728554 10.688980 3.509380 7.856296 29 C 4.206438 7.441856 9.605070 3.512156 6.788260 30 C 5.059975 8.535937 10.622195 2.592457 7.869070 31 C 6.455178 9.663370 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953554 2.712288 4.211968 9.330940 2.162198 34 H 3.973510 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282492 7.045060 9.256722 2.813202 36 H 4.037640 5.454534 6.747543 11.012164 2.760225 37 H 3.260157 6.373504 7.828251 10.151665 3.496611 38 H 3.737460 1.954486 4.043846 9.561799 1.929021 39 H 5.191932 3.529782 4.784935 11.344978 2.702396 40 H 7.569074 5.850882 5.236981 14.979460 4.725561 41 H 7.516982 5.197803 5.490195 13.818168 4.710258 42 H 6.364525 3.226778 2.151805 12.886821 3.901785 43 H 3.356844 7.249098 8.657722 7.743188 5.761917 44 H 7.130101 2.102444 2.147869 11.945221 4.873143 45 H 4.091334 8.317813 10.046664 5.636958 7.075452 46 H 2.442585 5.653266 7.839063 5.658782 4.695865 47 H 5.834819 9.696386 11.598115 3.486759 8.845929 48 H 4.840886 7.556566 9.770863 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781258 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003258 6.466712 6.132155 26 C 6.151215 6.637902 8.276404 6.579984 4.721817 27 C 5.188904 5.691298 6.947878 5.362868 4.108236 28 C 7.339019 7.754984 9.366535 7.651548 5.968498 29 C 6.549918 6.958958 8.211046 6.628853 5.493888 30 C 7.514188 7.898426 9.341685 7.676714 6.294983 31 C 8.887422 9.217863 10.634231 8.980400 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700774 6.235152 5.545710 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839653 8.562709 6.878849 4.850320 46 H 4.528527 5.065608 6.081784 4.610940 3.695191 47 H 8.283085 8.673907 10.361683 8.623987 6.869059 48 H 7.013778 7.379105 8.447621 6.965352 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.105998 6.802415 4.128208 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257719 5.179115 4.750254 26 C 9.090146 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272510 10.047956 3.777795 11.631089 11.431684 29 C 9.340702 8.603732 3.756219 10.622167 9.967673 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559258 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598908 7.064411 3.955759 5.098709 43 H 7.547695 8.272068 2.218150 8.899717 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163161 45 H 9.233683 9.480852 2.741199 10.605516 10.828771 46 H 7.242445 6.469274 2.659850 8.498594 7.836124 47 H 11.216987 11.087234 4.657331 12.584797 12.469895 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231828 7.962363 0.000000 26 C 8.910535 3.036309 11.050023 1.402751 9.138053 27 C 7.909267 3.766184 9.655547 1.402996 7.705283 28 C 9.945696 4.417375 12.136948 2.424393 9.959423 29 C 9.056384 4.950158 10.877011 2.424381 8.658274 30 C 10.014954 5.216378 12.062681 2.800118 9.744611 31 C 11.244021 6.622180 13.321773 4.229539 10.822216 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568847 3.887184 34 H 2.649698 4.450337 5.155369 5.915377 4.131559 35 H 6.296462 4.862257 5.744742 4.853032 6.445233 36 H 5.965825 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703479 5.955919 5.380502 7.494787 38 H 3.677340 5.577223 5.089499 5.509242 3.140625 39 H 4.578566 7.200833 3.377343 7.303193 4.142001 40 H 4.608505 8.508619 2.163202 9.947129 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799564 8.189706 3.146438 43 H 7.554098 1.081048 9.791565 2.946809 8.431136 44 H 3.131292 8.473990 5.779871 8.548407 1.081036 45 H 9.104936 2.747013 11.315089 2.163252 9.557805 46 H 7.242783 4.021110 8.730733 2.146168 6.928729 47 H 10.835007 5.085874 13.139143 3.409993 10.907950 48 H 9.348562 5.891262 11.011167 3.410030 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683135 4.819710 6.764289 6.054478 6.927082 34 H 6.965096 6.346846 8.177162 7.655782 8.485116 35 H 6.172723 4.650618 7.109573 5.830349 6.966612 36 H 7.656113 6.331375 8.708004 7.563918 8.671664 37 H 6.517097 5.586044 7.614788 6.830814 7.755659 38 H 6.852668 5.113908 7.689460 6.183309 7.402091 39 H 8.698085 6.868168 9.566559 7.931479 9.229650 40 H 11.132540 10.166390 12.354933 11.488465 12.522098 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227400 8.454245 10.345848 9.660432 10.545989 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726302 8.140528 10.438762 8.973553 10.097061 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238344 3.318474 0.000000 34 H 9.845514 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563012 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176300 5.531639 42 H 11.823674 4.719348 3.650929 2.549126 6.701419 43 H 6.632343 5.176369 4.580339 5.216323 5.924737 44 H 11.079093 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916289 7.000664 6.630324 46 H 4.602418 5.546951 4.307058 5.827690 3.809100 47 H 2.670549 8.961735 7.668984 9.029397 8.124987 48 H 2.672844 8.031251 6.531298 8.177505 6.058490 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198412 43 H 6.851317 5.681489 6.554665 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503365 6.693394 45 H 7.965618 6.714180 7.399050 9.219556 11.192507 46 H 5.501253 4.985486 4.180610 5.836427 9.387934 47 H 9.694033 8.522935 8.729796 10.630684 13.272389 48 H 7.810868 7.253029 6.257808 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448615 4.162932 9.269425 0.000000 45 H 11.588277 9.300158 2.293893 10.228341 0.000000 46 H 8.327657 7.851296 4.769590 7.336117 4.296035 47 H 13.103420 11.190476 4.728491 11.396082 2.463271 48 H 10.347334 10.043463 6.330145 8.910727 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838578504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294969461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3539 3009. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000109 -0.000000574 -0.000000399 2 9 0.000000097 -0.000000041 0.000000168 3 9 -0.000000177 0.000000874 0.000000509 4 8 -0.000000081 0.000000284 0.000000120 5 7 0.000000339 -0.000000009 0.000000535 6 7 0.000000017 -0.000000176 -0.000000339 7 7 0.000000179 0.000000241 0.000000700 8 7 0.000000389 0.000000228 0.000000954 9 7 -0.000000017 -0.000000416 -0.000000637 10 6 0.000000009 0.000000143 0.000000119 11 6 -0.000000088 0.000000016 -0.000000204 12 6 0.000000187 -0.000000090 0.000000298 13 6 -0.000000043 0.000000338 0.000000231 14 6 -0.000000299 0.000000221 -0.000000390 15 6 -0.000000105 -0.000000256 -0.000000254 16 6 -0.000000056 0.000000228 0.000000268 17 6 -0.000000206 0.000000628 0.000000246 18 6 0.000000102 -0.000000443 -0.000000386 19 6 -0.000000050 0.000000419 0.000000315 20 6 -0.000000244 0.000000803 0.000000401 21 6 0.000000314 0.000000046 0.000000803 22 6 0.000000132 -0.000000663 -0.000000530 23 6 -0.000000163 0.000000697 0.000000409 24 6 -0.000000063 -0.000000446 -0.000000518 25 6 0.000000270 0.000000298 0.000000999 26 6 -0.000000004 -0.000000714 -0.000000597 27 6 -0.000000056 -0.000000213 -0.000000328 28 6 0.000000078 -0.000000717 -0.000000572 29 6 -0.000000203 -0.000000204 -0.000000425 30 6 -0.000000052 -0.000000435 -0.000000573 31 6 -0.000000007 -0.000000429 -0.000000594 32 1 -0.000000069 -0.000000072 -0.000000231 33 1 0.000000206 -0.000000208 0.000000238 34 1 0.000000228 -0.000000246 0.000000254 35 1 -0.000000325 0.000000321 -0.000000394 36 1 -0.000000359 0.000000403 -0.000000331 37 1 -0.000000353 0.000000137 -0.000000616 38 1 -0.000000013 0.000000329 0.000000336 39 1 -0.000000214 0.000000706 0.000000267 40 1 0.000000002 0.000000331 0.000000347 41 1 -0.000000303 0.000001031 0.000000452 42 1 0.000000386 -0.000000134 0.000000776 43 1 0.000000204 -0.000000900 -0.000000521 44 1 0.000000281 0.000000449 0.000001119 45 1 0.000000142 -0.000000891 -0.000000671 46 1 -0.000000099 -0.000000012 -0.000000273 47 1 0.000000126 -0.000000883 -0.000000728 48 1 -0.000000145 0.000000002 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 104 DE= 1.05D-11 DEPred=-2.57D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00174 0.00318 0.00362 0.00544 0.00566 Eigenvalues --- 0.00870 0.00998 0.01290 0.01454 0.01515 Eigenvalues --- 0.01815 0.01877 0.01907 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02266 0.02425 Eigenvalues --- 0.02489 0.02508 0.02695 0.02794 0.03974 Eigenvalues --- 0.04237 0.04875 0.05095 0.05428 0.05622 Eigenvalues --- 0.05675 0.05709 0.05987 0.06426 0.06635 Eigenvalues --- 0.07339 0.07988 0.08298 0.09235 0.12502 Eigenvalues --- 0.14678 0.15358 0.15761 0.15940 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16025 0.16082 0.16167 0.16769 0.17117 Eigenvalues --- 0.17449 0.19526 0.20535 0.21998 0.22242 Eigenvalues --- 0.22643 0.22778 0.23365 0.23875 0.24090 Eigenvalues --- 0.24555 0.24657 0.24815 0.24997 0.25126 Eigenvalues --- 0.25174 0.25333 0.25864 0.26323 0.27640 Eigenvalues --- 0.27685 0.28901 0.29681 0.30743 0.31737 Eigenvalues --- 0.32941 0.33173 0.34220 0.34449 0.34457 Eigenvalues --- 0.34547 0.34698 0.34757 0.34832 0.35343 Eigenvalues --- 0.35352 0.35357 0.35461 0.35474 0.35537 Eigenvalues --- 0.35724 0.35902 0.35946 0.36085 0.36241 Eigenvalues --- 0.37022 0.41266 0.41812 0.42534 0.42817 Eigenvalues --- 0.43388 0.44705 0.44850 0.45380 0.46122 Eigenvalues --- 0.46473 0.46999 0.47201 0.47466 0.47681 Eigenvalues --- 0.48210 0.49125 0.49681 0.51357 0.52469 Eigenvalues --- 0.53187 0.53717 0.54890 0.56281 0.60627 Eigenvalues --- 0.64847 0.67585 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.29357372D-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= 1.73672543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.223703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671837 2.621709 2 9 0 -3.554164 -0.958761 1.771972 3 9 0 -6.963784 -0.889619 -1.441926 4 8 0 -0.771347 0.245909 -1.229454 5 7 0 -2.101964 1.983031 0.745693 6 7 0 1.547137 -1.082996 0.259977 7 7 0 -1.827003 2.687794 -0.372890 8 7 0 -3.686367 3.488529 0.624266 9 7 0 8.584632 0.992338 -1.721465 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290951 12 6 0 -1.349057 0.787615 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548629 -0.906780 15 6 0 0.480109 -1.430932 0.907701 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423574 -0.236799 -1.772291 18 6 0 2.643292 -0.980273 1.083772 19 6 0 -5.275576 -0.934678 0.187758 20 6 0 -4.761711 -0.391414 -2.121645 21 6 0 -3.218923 2.462678 1.314801 22 6 0 2.395880 -1.261431 2.404873 23 6 0 -5.668770 -0.737683 -1.129731 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805263 3.579433 -0.398395 26 6 0 5.127246 -0.656792 1.224524 27 6 0 3.959570 -0.086075 -0.813440 28 6 0 6.326042 -0.253791 0.657964 29 6 0 5.153737 0.318155 -1.390279 30 6 0 6.345013 0.238220 -0.655515 31 6 0 7.579638 0.653826 -1.243922 32 1 0 -1.545339 -2.022939 1.050775 33 1 0 -0.293424 1.048738 1.149652 34 1 0 -1.717343 0.385044 1.985319 35 1 0 -0.124131 -2.144609 -1.658510 36 1 0 -1.791737 -2.677207 -1.356484 37 1 0 -0.434537 -3.527918 -0.590872 38 1 0 -0.965735 1.199978 -1.302746 39 1 0 -2.690567 0.027765 -2.526460 40 1 0 -5.988685 -1.203340 0.958392 41 1 0 -5.104450 -0.247474 -3.140509 42 1 0 -3.640789 2.041833 2.216515 43 1 0 3.077528 -1.238510 3.243619 44 1 0 -2.874529 4.321611 -1.181347 45 1 0 5.129671 -1.052016 2.235701 46 1 0 3.029787 -0.028312 -1.369633 47 1 0 7.251799 -0.321687 1.220368 48 1 0 5.173425 0.698172 -2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998691 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790864 7 N 5.881582 4.569559 6.350373 2.794801 1.350379 8 N 7.089621 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781285 15.664391 9.398594 11.012342 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595802 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990882 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933945 4.302824 5.604724 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875438 3.468088 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050914 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599000 11.068319 5.074720 6.554344 25 C 7.021857 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710994 27 C 4.964231 7.993881 10.970885 4.760761 6.591987 28 C 6.083331 9.967772 13.469717 7.361044 8.720227 29 C 6.283833 9.351892 12.177672 5.927706 7.744637 30 C 6.763164 10.262513 13.379632 7.139471 8.738374 31 C 8.188649 11.647214 14.626433 8.360954 9.972902 32 H 2.800027 2.384948 6.071038 3.308501 4.055946 33 H 3.263179 3.879402 7.413987 2.555991 2.075309 34 H 3.271472 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957209 2.513475 5.170051 36 H 4.824477 3.980759 5.472919 3.098700 5.121837 37 H 3.893426 4.681418 7.093375 3.842265 5.910776 38 H 5.155368 4.562237 6.353139 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761698 3.034582 5.746294 4.830502 2.129497 43 H 2.451894 6.798776 11.086208 6.084876 6.591290 44 H 7.968123 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982993 46 H 4.883529 7.354171 10.030879 3.813589 5.903810 47 H 6.790837 10.838771 14.473878 8.408011 9.645202 48 H 7.106840 9.817246 12.278595 6.077087 8.032455 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599964 10.634631 12.740127 0.000000 10 C 3.179291 2.946703 4.380058 10.275983 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535542 2.417334 3.596275 10.313180 1.549554 13 C 4.624161 3.312941 4.119676 11.709759 1.531703 14 C 3.005869 5.362142 6.863081 10.066806 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492510 4.138801 4.269160 12.831143 2.571201 17 C 5.436371 3.613946 4.437411 12.071055 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824708 5.032821 4.720264 14.123169 3.861225 20 C 6.778789 4.599150 4.873434 13.423851 3.838359 21 C 6.033223 2.199185 1.322011 12.276185 3.504229 22 C 2.313607 6.414443 7.920000 7.772181 4.748266 23 C 7.356619 5.202487 4.986712 14.370198 4.327774 24 C 2.446590 6.672717 8.631295 5.392572 5.466034 25 C 6.412104 1.323881 1.352939 11.754713 4.038000 26 C 3.732181 7.880328 9.758267 4.832391 6.767391 27 C 2.822394 6.432174 8.561842 4.835151 5.497373 28 C 4.866611 8.728558 10.688987 3.509380 7.856297 29 C 4.206439 7.441842 9.605056 3.512157 6.788257 30 C 5.059976 8.535933 10.622191 2.592457 7.869069 31 C 6.455178 9.663365 11.766416 1.163035 9.183519 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953553 2.712288 4.211968 9.330936 2.162197 34 H 3.973509 3.297852 3.919329 10.965388 2.202718 35 H 2.756947 5.282491 7.045058 9.256725 2.813202 36 H 4.037641 5.454534 6.747540 11.012166 2.760225 37 H 3.260157 6.373504 7.828249 10.151668 3.496611 38 H 3.737459 1.954485 4.043845 9.561796 1.929021 39 H 5.191932 3.529782 4.784933 11.344978 2.702396 40 H 7.569074 5.850882 5.236978 14.979459 4.725561 41 H 7.516982 5.197804 5.490192 13.818169 4.710258 42 H 6.364525 3.226779 2.151805 12.886817 3.901783 43 H 3.356844 7.249098 8.657724 7.743186 5.761918 44 H 7.130100 2.102444 2.147869 11.945215 4.873142 45 H 4.091331 8.317827 10.046681 5.636958 7.075456 46 H 2.442588 5.653242 7.839039 5.658782 4.695858 47 H 5.834818 9.696396 11.598127 3.486759 8.845932 48 H 4.840887 7.556544 9.770841 3.491782 7.107894 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476761 6.968531 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691288 6.947875 5.362875 4.108237 28 C 7.339018 7.754988 9.366536 7.651544 5.968497 29 C 6.549919 6.958949 8.211043 6.628860 5.493889 30 C 7.514188 7.898423 9.341684 7.676716 6.294983 31 C 8.887422 9.217860 10.634230 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342575 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878840 4.850318 46 H 4.528530 5.065591 6.081779 4.610953 3.695193 47 H 8.283083 8.673914 10.361685 8.623982 6.869058 48 H 7.013780 7.379092 8.447617 6.965363 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802415 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078859 25 C 4.579967 4.102868 7.257719 5.179114 4.750253 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026728 7.446672 2.476205 9.327939 8.824135 28 C 10.272510 10.047957 3.777795 11.631090 11.431685 29 C 9.340699 8.603730 3.756219 10.622164 9.967672 30 C 10.389082 9.843685 4.267621 11.710034 11.220753 31 C 11.727424 11.051835 5.697012 13.031868 12.416594 32 H 2.753924 3.832462 4.316581 3.980424 4.803245 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064412 3.955756 5.098705 43 H 7.547695 8.272068 2.218150 8.899717 9.537154 44 H 5.461505 4.629230 7.980419 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242440 6.469271 2.659850 8.498590 7.836122 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665535 8.670937 4.626316 10.889423 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807844 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231827 7.962361 0.000000 26 C 8.910543 3.036309 11.050023 1.402751 9.138061 27 C 7.909254 3.766182 9.655545 1.402996 7.705269 28 C 9.945702 4.417375 12.136948 2.424392 9.959429 29 C 9.056372 4.950156 10.877010 2.424381 8.658259 30 C 10.014950 5.216377 12.062680 2.800118 9.744607 31 C 11.244017 6.622179 13.321773 4.229539 10.822211 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760959 6.105836 4.568846 3.887184 34 H 2.649698 4.450338 5.155369 5.915376 4.131559 35 H 6.296460 4.862256 5.744742 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371068 6.410204 37 H 6.875437 4.703479 5.955919 5.380502 7.494786 38 H 3.677339 5.577224 5.089499 5.509242 3.140624 39 H 4.578564 7.200834 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947128 5.903386 41 H 5.545262 9.382661 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189706 3.146438 43 H 7.554100 1.081048 9.791565 2.946808 8.431137 44 H 3.131292 8.473992 5.779870 8.548406 1.081036 45 H 9.104952 2.747015 11.315090 2.163251 9.557822 46 H 7.242761 4.021108 8.730730 2.146168 6.928704 47 H 10.835018 5.085874 13.139144 3.409993 10.907961 48 H 9.348543 5.891260 11.011165 3.410030 8.717499 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819698 6.764294 6.054467 6.927078 34 H 6.965101 6.346837 8.177165 7.655774 8.485113 35 H 6.172718 4.650626 7.109569 5.830356 6.966614 36 H 7.656109 6.331382 8.708001 7.563924 8.671665 37 H 6.517090 5.586054 7.614784 6.830823 7.755661 38 H 6.852672 5.113900 7.689463 6.183301 7.402089 39 H 8.698086 6.868167 9.566560 7.931478 9.229650 40 H 11.132540 10.166388 12.354934 11.488463 12.522096 41 H 11.131427 9.359367 12.045107 10.421787 11.726095 42 H 9.227408 8.454234 10.345854 9.660421 10.545986 43 H 2.935385 4.308809 4.267098 5.311013 5.297211 44 H 9.726311 8.140513 10.438768 8.973537 10.097056 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238340 3.318474 0.000000 34 H 9.845511 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063137 2.488744 4.898481 4.857327 1.774752 38 H 8.563010 4.032642 2.547378 3.469929 3.467150 39 H 10.368894 4.279432 4.505828 4.629358 3.472627 40 H 13.870783 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778097 6.575076 6.176300 5.531639 42 H 11.823670 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580340 5.216324 5.924737 44 H 11.079087 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916302 7.000674 6.630315 46 H 4.602419 5.546953 4.307037 5.827676 3.809116 47 H 2.670549 8.961733 7.668993 9.029403 8.124981 48 H 2.672844 8.031253 6.531282 8.177493 6.058501 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851317 5.681489 6.554665 8.256403 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965609 6.714166 7.399058 9.219557 11.192509 46 H 5.501265 4.985504 4.180594 5.836424 9.387930 47 H 9.694028 8.522926 8.729801 10.630686 13.272390 48 H 7.810878 7.253044 6.257796 7.893424 11.812405 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425163 7.546614 0.000000 44 H 5.448614 4.162932 9.269426 0.000000 45 H 11.588277 9.300174 2.293898 10.228357 0.000000 46 H 8.327656 7.851277 4.769586 7.336091 4.296034 47 H 13.103421 11.190488 4.728493 11.396094 2.463271 48 H 10.347333 10.043445 6.330141 8.910701 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839967185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296357987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3172 637. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3423 3119. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000000600 -0.000000352 2 9 0.000000087 -0.000000038 0.000000150 3 9 -0.000000207 0.000000872 0.000000503 4 8 -0.000000075 0.000000267 0.000000139 5 7 0.000000204 -0.000000001 0.000000641 6 7 -0.000000076 -0.000000183 -0.000000329 7 7 0.000000240 0.000000203 0.000000656 8 7 0.000000444 0.000000138 0.000001022 9 7 -0.000000105 -0.000000448 -0.000000592 10 6 -0.000000002 0.000000125 0.000000084 11 6 -0.000000131 0.000000032 -0.000000200 12 6 0.000000200 -0.000000091 0.000000299 13 6 -0.000000093 0.000000334 0.000000208 14 6 -0.000000289 0.000000217 -0.000000404 15 6 0.000000028 -0.000000214 -0.000000342 16 6 -0.000000005 0.000000239 0.000000237 17 6 -0.000000175 0.000000625 0.000000307 18 6 -0.000000024 -0.000000458 -0.000000471 19 6 -0.000000026 0.000000414 0.000000358 20 6 -0.000000209 0.000000813 0.000000389 21 6 0.000000336 0.000000057 0.000000788 22 6 0.000000137 -0.000000677 -0.000000438 23 6 -0.000000180 0.000000696 0.000000392 24 6 0.000000010 -0.000000460 -0.000000434 25 6 0.000000201 0.000000385 0.000000987 26 6 0.000000079 -0.000000680 -0.000000600 27 6 -0.000000109 -0.000000223 -0.000000390 28 6 0.000000035 -0.000000716 -0.000000542 29 6 -0.000000144 -0.000000200 -0.000000466 30 6 -0.000000069 -0.000000465 -0.000000501 31 6 0.000000119 -0.000000385 -0.000000667 32 1 -0.000000062 -0.000000069 -0.000000231 33 1 0.000000220 -0.000000204 0.000000246 34 1 0.000000228 -0.000000242 0.000000242 35 1 -0.000000334 0.000000315 -0.000000383 36 1 -0.000000348 0.000000406 -0.000000325 37 1 -0.000000356 0.000000139 -0.000000614 38 1 -0.000000014 0.000000332 0.000000328 39 1 -0.000000224 0.000000704 0.000000275 40 1 -0.000000010 0.000000327 0.000000349 41 1 -0.000000312 0.000001033 0.000000444 42 1 0.000000416 -0.000000113 0.000000721 43 1 0.000000211 -0.000000904 -0.000000499 44 1 0.000000293 0.000000459 0.000001098 45 1 0.000000133 -0.000000859 -0.000000677 46 1 -0.000000120 -0.000000032 -0.000000288 47 1 0.000000109 -0.000000857 -0.000000740 48 1 -0.000000142 -0.000000014 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000414 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 0.000000028 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 105 DE= 1.36D-12 DEPred=-1.22D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00140 0.00337 0.00370 0.00545 0.00586 Eigenvalues --- 0.00879 0.01001 0.01316 0.01449 0.01515 Eigenvalues --- 0.01815 0.01874 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02425 Eigenvalues --- 0.02490 0.02509 0.02688 0.02793 0.03972 Eigenvalues --- 0.04238 0.04874 0.05098 0.05417 0.05623 Eigenvalues --- 0.05674 0.05708 0.05992 0.06439 0.06649 Eigenvalues --- 0.07336 0.07999 0.08301 0.09238 0.12528 Eigenvalues --- 0.14684 0.15367 0.15791 0.15946 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16027 0.16083 0.16166 0.16787 0.17120 Eigenvalues --- 0.17441 0.19512 0.20546 0.22018 0.22256 Eigenvalues --- 0.22688 0.22798 0.23377 0.23871 0.24100 Eigenvalues --- 0.24551 0.24627 0.24812 0.24998 0.25119 Eigenvalues --- 0.25161 0.25341 0.25867 0.26329 0.27650 Eigenvalues --- 0.27721 0.28902 0.29680 0.30730 0.31760 Eigenvalues --- 0.32933 0.33190 0.34204 0.34448 0.34457 Eigenvalues --- 0.34542 0.34703 0.34762 0.34831 0.35337 Eigenvalues --- 0.35348 0.35354 0.35460 0.35474 0.35537 Eigenvalues --- 0.35717 0.35903 0.35947 0.36101 0.36242 Eigenvalues --- 0.36985 0.41255 0.41822 0.42542 0.42826 Eigenvalues --- 0.43408 0.44731 0.44865 0.45383 0.46075 Eigenvalues --- 0.46472 0.47004 0.47146 0.47457 0.47687 Eigenvalues --- 0.48179 0.49147 0.49680 0.51362 0.52506 Eigenvalues --- 0.53222 0.53731 0.54891 0.56292 0.60656 Eigenvalues --- 0.64857 0.67543 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.62796102D-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= 1.40123667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.476009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671852 2.621700 2 9 0 -3.554165 -0.958776 1.771965 3 9 0 -6.963784 -0.889607 -1.441932 4 8 0 -0.771346 0.245917 -1.229452 5 7 0 -2.101965 1.983026 0.745708 6 7 0 1.547137 -1.082996 0.259973 7 7 0 -1.827005 2.687796 -0.372871 8 7 0 -3.686363 3.488530 0.624297 9 7 0 8.584633 0.992327 -1.721473 10 6 0 -1.491788 -0.228673 -0.118118 11 6 0 -0.879069 -1.600219 0.290941 12 6 0 -1.349058 0.787607 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803573 -2.548623 -0.906795 15 6 0 0.480109 -1.430937 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423574 -0.236786 -1.772292 18 6 0 2.643291 -0.980275 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761711 -0.391397 -2.121648 21 6 0 -3.218920 2.462673 1.314823 22 6 0 2.395877 -1.261441 2.404869 23 6 0 -5.668770 -0.737674 -1.129737 24 6 0 3.928007 -0.574166 0.501537 25 6 0 -2.805262 3.579438 -0.398367 26 6 0 5.127235 -0.656720 1.224549 27 6 0 3.959580 -0.086146 -0.813468 28 6 0 6.326031 -0.253722 0.657987 29 6 0 5.153748 0.318080 -1.390308 30 6 0 6.345014 0.238215 -0.655520 31 6 0 7.579639 0.653817 -1.243929 32 1 0 -1.545340 -2.022946 1.050762 33 1 0 -0.293424 1.048729 1.149661 34 1 0 -1.717344 0.385030 1.985322 35 1 0 -0.124129 -2.144600 -1.658522 36 1 0 -1.791735 -2.677198 -1.356501 37 1 0 -0.434538 -3.527915 -0.590893 38 1 0 -0.965735 1.199987 -1.302738 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988685 -1.203348 0.958383 41 1 0 -5.104450 -0.247448 -3.140510 42 1 0 -3.640785 2.041823 2.216535 43 1 0 3.077524 -1.238529 3.243616 44 1 0 -2.874528 4.321622 -1.181313 45 1 0 5.129653 -1.051880 2.235750 46 1 0 3.029806 -0.028436 -1.369679 47 1 0 7.251779 -0.321561 1.220412 48 1 0 5.173444 0.698040 -2.406845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998688 3.437482 6.055995 2.947770 0.000000 6 N 2.562566 5.322108 8.681570 3.059373 4.790863 7 N 5.881580 4.569560 6.350370 2.794802 1.350379 8 N 7.089617 4.594904 5.846270 4.737958 2.188973 9 N 9.349293 12.781288 15.664389 9.398594 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595799 2.905841 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952135 4.155614 6.402102 2.813290 4.995241 15 C 1.751118 4.152742 7.824662 2.990882 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538547 6.235586 9.933946 4.302823 5.604720 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380441 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468094 5.732494 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050912 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599000 11.068319 5.074719 6.554343 25 C 7.021855 5.085920 6.193117 3.992478 2.086161 26 C 4.709569 8.703884 12.383743 6.452142 7.710958 27 C 4.964235 7.993892 10.970889 4.760775 6.592028 28 C 6.083332 9.967764 13.469714 7.361035 8.720198 29 C 6.283836 9.351903 12.177675 5.927717 7.744675 30 C 6.763166 10.262515 13.379631 7.139471 8.738378 31 C 8.188652 11.647217 14.626432 8.360954 9.972908 32 H 2.800026 2.384946 6.071040 3.308501 4.055946 33 H 3.263176 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993953 6.957212 2.513476 5.170053 36 H 4.824477 3.980758 5.472921 3.098699 5.121837 37 H 3.893427 4.681415 7.093377 3.842265 5.910776 38 H 5.155367 4.562238 6.353139 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761694 3.034590 5.746302 4.830505 2.129497 43 H 2.451892 6.798773 11.086207 6.084876 6.591287 44 H 7.968121 6.088214 6.629241 4.586617 3.127186 45 H 4.444326 8.696692 12.641317 6.965177 7.982930 46 H 4.883533 7.354191 10.030886 3.813620 5.903890 47 H 6.790837 10.838758 14.473873 8.407997 9.645154 48 H 7.106844 9.817263 12.278599 6.077105 8.032519 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958527 2.256708 0.000000 9 N 7.599963 10.634640 12.740134 0.000000 10 C 3.179291 2.946703 4.380061 10.275985 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556885 12 C 3.535541 2.417335 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119682 11.709759 1.531703 14 C 3.005870 5.362143 6.863085 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269166 12.831144 2.571201 17 C 5.436372 3.613944 4.437417 12.071054 2.543256 18 C 1.375043 5.963228 7.761820 6.860036 4.371307 19 C 6.824708 5.032820 4.720271 14.123169 3.861225 20 C 6.778790 4.599147 4.873440 13.423849 3.838359 21 C 6.033222 2.199185 1.322011 12.276191 3.504232 22 C 2.313607 6.414440 7.919994 7.772185 4.748264 23 C 7.356620 5.202485 4.986719 14.370197 4.327774 24 C 2.446589 6.672717 8.631292 5.392573 5.466033 25 C 6.412104 1.323881 1.352939 11.754721 4.038002 26 C 3.732186 7.880291 9.758223 4.832391 6.767381 27 C 2.822387 6.432220 8.561888 4.835151 5.497385 28 C 4.866614 8.728528 10.688948 3.509381 7.856288 29 C 4.206434 7.441885 9.605100 3.512157 6.788267 30 C 5.059975 8.535938 10.622194 2.592457 7.869070 31 C 6.455177 9.663372 11.766421 1.163035 9.183519 32 H 3.327502 4.929214 5.928087 10.926733 2.142093 33 H 2.953551 2.712289 4.211967 9.330943 2.162198 34 H 3.973508 3.297852 3.919329 10.965395 2.202718 35 H 2.756947 5.282493 7.045064 9.256717 2.813203 36 H 4.037641 5.454533 6.747546 11.012159 2.760224 37 H 3.260159 6.373504 7.828253 10.151662 3.496611 38 H 3.737459 1.954486 4.043848 9.561799 1.929021 39 H 5.191934 3.529779 4.784938 11.344976 2.702396 40 H 7.569074 5.850882 5.236986 14.979460 4.725561 41 H 7.516984 5.197801 5.490198 13.818166 4.710258 42 H 6.364523 3.226779 2.151805 12.886822 3.901787 43 H 3.356844 7.249097 8.657719 7.743196 5.761917 44 H 7.130100 2.102444 2.147869 11.945223 4.873144 45 H 4.091342 8.317762 10.046604 5.636957 7.075440 46 H 2.442574 5.653331 7.839127 5.658782 4.695883 47 H 5.834823 9.696345 11.598065 3.486759 8.845918 48 H 4.840879 7.556618 9.770918 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821727 20 C 4.728292 4.801094 2.439602 4.668656 6.142819 21 C 4.798991 2.525110 3.396483 5.990207 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476759 6.968531 5.316929 3.575894 25 C 5.569040 3.462954 4.003260 6.466715 6.132155 26 C 6.151220 6.637880 8.276398 6.580001 4.721820 27 C 5.188898 5.691320 6.947884 5.362848 4.108233 28 C 7.339022 7.754966 9.366530 7.651560 5.968500 29 C 6.549913 6.958977 8.211051 6.628835 5.493886 30 C 7.514187 7.898427 9.341685 7.676712 6.294983 31 C 8.887421 9.217865 10.634231 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219673 3.047593 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608805 5.716212 3.426368 5.364927 6.998279 42 H 4.959783 2.864006 3.700778 6.235155 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796296 7.180841 6.979218 45 H 6.339377 6.839616 8.562701 6.878881 4.850327 46 H 4.528517 5.065652 6.081796 4.610901 3.695185 47 H 8.283090 8.673879 10.361675 8.624008 6.869063 48 H 7.013770 7.379138 8.447629 6.965322 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106001 6.802410 4.128212 4.726019 22 C 6.631153 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579970 4.102870 7.257716 5.179117 4.750255 26 C 9.090140 9.070487 2.508881 10.458045 10.443116 27 C 8.026737 7.446678 2.476205 9.327946 8.824139 28 C 10.272504 10.047952 3.777796 11.631085 11.431682 29 C 9.340707 8.603735 3.756219 10.622170 9.967675 30 C 10.389082 9.843684 4.267622 11.710035 11.220752 31 C 11.727426 11.051834 5.697014 13.031869 12.416593 32 H 2.753924 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570084 5.448029 5.721976 34 H 2.914797 4.173432 4.657467 4.199275 5.170900 35 H 4.579859 3.813009 4.066255 5.604467 4.979495 36 H 3.405855 2.965028 5.338907 4.190255 3.825061 37 H 4.581052 4.600171 4.332204 5.546784 5.559261 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316707 4.598911 7.064406 3.955765 5.098712 43 H 7.547694 8.272068 2.218151 8.899715 9.537153 44 H 5.461508 4.629232 7.980416 5.938693 5.163162 45 H 9.233674 9.480848 2.741201 10.605510 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216978 11.087228 4.657331 12.584790 12.469891 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807841 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231829 7.962359 0.000000 26 C 8.910502 3.036307 11.050020 1.402751 9.138019 27 C 7.909296 3.766188 9.655550 1.402996 7.705317 28 C 9.945668 4.417375 12.136944 2.424393 9.959393 29 C 9.056411 4.950163 10.877014 2.424381 8.658305 30 C 10.014953 5.216381 12.062680 2.800119 9.744611 31 C 11.244022 6.622184 13.321773 4.229540 10.822218 32 H 4.794932 4.236352 4.838303 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568844 3.887185 34 H 2.649697 4.450334 5.155368 5.915375 4.131559 35 H 6.296465 4.862257 5.744746 4.853032 6.445237 36 H 5.965828 5.804168 4.341034 6.371068 6.410207 37 H 6.875440 4.703481 5.955920 5.380504 7.494789 38 H 3.677342 5.577222 5.089499 5.509240 3.140627 39 H 4.578568 7.200833 3.377344 7.303193 4.142001 40 H 4.608509 8.508618 2.163202 9.947128 5.903389 41 H 5.545266 9.382661 2.145224 9.744564 5.239340 42 H 1.080819 6.883916 4.799569 8.189702 3.146438 43 H 7.554094 1.081048 9.791564 2.946812 8.431134 44 H 3.131292 8.473987 5.779872 8.548403 1.081036 45 H 9.104881 2.747007 11.315086 2.163252 9.557748 46 H 7.242841 4.021116 8.730740 2.146167 6.928796 47 H 10.834962 5.085872 13.139138 3.409993 10.907902 48 H 9.348610 5.891267 11.011171 3.410030 8.717580 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683108 4.819737 6.764267 6.054501 6.927083 34 H 6.965076 6.346866 8.177146 7.655800 8.485118 35 H 6.172739 4.650595 7.109585 5.830328 6.966608 36 H 7.656129 6.331356 8.708015 7.563900 8.671661 37 H 6.517124 5.586017 7.614810 6.830789 7.755658 38 H 6.852650 5.113927 7.689445 6.183325 7.402090 39 H 8.698082 6.868172 9.566556 7.931482 9.229649 40 H 11.132535 10.166395 12.354929 11.488469 12.522098 41 H 11.131425 9.359370 12.045104 10.421788 11.726094 42 H 9.227369 8.454272 10.345821 9.660457 10.545988 43 H 2.935379 4.308821 4.267098 5.311026 5.297219 44 H 9.726267 8.140563 10.438730 8.973586 10.097060 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238347 3.318473 0.000000 34 H 9.845517 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733743 4.533272 1.776454 37 H 9.063132 2.488743 4.898481 4.857325 1.774752 38 H 8.563012 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629357 3.472632 40 H 13.870784 4.519247 6.127352 4.671391 6.490545 41 H 12.856727 5.778099 6.575076 6.176299 5.531644 42 H 11.823674 4.719349 3.650928 2.549126 6.701423 43 H 6.632351 5.176368 4.580338 5.216322 5.924736 44 H 11.079094 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848554 5.916242 7.000628 6.630355 46 H 4.602419 5.546942 4.307113 5.827729 3.809053 47 H 2.670549 8.961740 7.668950 9.029371 8.125007 48 H 2.672845 8.031243 6.531338 8.177535 6.058455 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081173 4.634553 2.417974 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478890 6.250608 4.754097 2.505922 4.300761 42 H 6.201188 7.013105 4.499984 5.239776 4.198418 43 H 6.851317 5.681489 6.554665 8.256403 9.349849 44 H 7.084251 8.241199 3.660989 4.503365 6.693397 45 H 7.965648 6.714229 7.399024 9.219553 11.192500 46 H 5.501216 4.985433 4.180652 5.836435 9.387943 47 H 9.694053 8.522968 8.729773 10.630679 13.272381 48 H 7.810838 7.252988 6.257837 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425163 7.546607 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588277 9.300104 2.293876 10.228282 0.000000 46 H 8.327661 7.851349 4.769601 7.336187 4.296035 47 H 13.103417 11.190433 4.728487 11.396031 2.463269 48 H 10.347335 10.043507 6.330157 8.910788 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836757056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293148396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3172 637. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000501 -0.000000336 2 9 0.000000115 -0.000000037 0.000000200 3 9 -0.000000221 0.000000864 0.000000488 4 8 -0.000000113 0.000000325 0.000000140 5 7 0.000000210 0.000000081 0.000000555 6 7 -0.000000096 -0.000000275 -0.000000366 7 7 0.000000248 0.000000203 0.000000757 8 7 0.000000295 0.000000201 0.000001112 9 7 -0.000000120 -0.000000461 -0.000000587 10 6 -0.000000079 0.000000217 0.000000105 11 6 -0.000000042 -0.000000144 -0.000000212 12 6 0.000000145 -0.000000098 0.000000261 13 6 -0.000000058 0.000000322 0.000000274 14 6 -0.000000343 0.000000299 -0.000000373 15 6 -0.000000042 -0.000000176 -0.000000342 16 6 0.000000058 0.000000268 0.000000167 17 6 -0.000000156 0.000000613 0.000000297 18 6 0.000000015 -0.000000412 -0.000000370 19 6 -0.000000106 0.000000407 0.000000304 20 6 -0.000000195 0.000000814 0.000000351 21 6 0.000000379 0.000000013 0.000000759 22 6 0.000000113 -0.000000716 -0.000000449 23 6 -0.000000152 0.000000699 0.000000478 24 6 0.000000081 -0.000000458 -0.000000436 25 6 0.000000386 0.000000211 0.000000891 26 6 0.000000104 -0.000000694 -0.000000627 27 6 -0.000000043 -0.000000166 -0.000000370 28 6 0.000000037 -0.000000679 -0.000000742 29 6 -0.000000037 -0.000000170 -0.000000428 30 6 -0.000000079 -0.000000481 -0.000000467 31 6 -0.000000042 -0.000000417 -0.000000592 32 1 -0.000000078 -0.000000102 -0.000000217 33 1 0.000000204 -0.000000193 0.000000234 34 1 0.000000244 -0.000000217 0.000000254 35 1 -0.000000333 0.000000308 -0.000000392 36 1 -0.000000346 0.000000391 -0.000000337 37 1 -0.000000342 0.000000131 -0.000000633 38 1 0.000000007 0.000000299 0.000000324 39 1 -0.000000248 0.000000706 0.000000262 40 1 0.000000004 0.000000331 0.000000359 41 1 -0.000000304 0.000001031 0.000000445 42 1 0.000000409 -0.000000116 0.000000735 43 1 0.000000222 -0.000000896 -0.000000532 44 1 0.000000255 0.000000481 0.000001102 45 1 0.000000126 -0.000000926 -0.000000673 46 1 -0.000000140 0.000000008 -0.000000300 47 1 0.000000081 -0.000000896 -0.000000739 48 1 -0.000000161 0.000000007 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 106 DE= 4.23D-11 DEPred=-1.48D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00317 0.00363 0.00544 0.00572 Eigenvalues --- 0.00870 0.00999 0.01294 0.01454 0.01516 Eigenvalues --- 0.01815 0.01875 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02266 0.02425 Eigenvalues --- 0.02489 0.02509 0.02696 0.02793 0.03974 Eigenvalues --- 0.04238 0.04874 0.05095 0.05416 0.05622 Eigenvalues --- 0.05673 0.05709 0.05990 0.06432 0.06631 Eigenvalues --- 0.07327 0.07988 0.08294 0.09233 0.12508 Eigenvalues --- 0.14669 0.15336 0.15772 0.15944 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16013 Eigenvalues --- 0.16026 0.16084 0.16167 0.16787 0.17120 Eigenvalues --- 0.17447 0.19523 0.20537 0.21992 0.22241 Eigenvalues --- 0.22634 0.22774 0.23364 0.23866 0.24098 Eigenvalues --- 0.24558 0.24636 0.24812 0.24998 0.25128 Eigenvalues --- 0.25162 0.25336 0.25864 0.26338 0.27636 Eigenvalues --- 0.27717 0.28903 0.29681 0.30747 0.31780 Eigenvalues --- 0.32921 0.33196 0.34208 0.34448 0.34457 Eigenvalues --- 0.34535 0.34699 0.34760 0.34831 0.35344 Eigenvalues --- 0.35352 0.35354 0.35460 0.35471 0.35537 Eigenvalues --- 0.35717 0.35903 0.35951 0.36091 0.36243 Eigenvalues --- 0.36961 0.41269 0.41850 0.42513 0.42823 Eigenvalues --- 0.43399 0.44668 0.44862 0.45382 0.46096 Eigenvalues --- 0.46467 0.46991 0.47164 0.47455 0.47693 Eigenvalues --- 0.48209 0.49140 0.49695 0.51365 0.52424 Eigenvalues --- 0.53209 0.53719 0.54884 0.56279 0.60660 Eigenvalues --- 0.64844 0.67511 1.26663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.76826337D-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= 1.79638895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27256 D15 -0.20215 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 0.00000 0.00000 -0.00000 -0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83596 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 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3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95726 0.00000 0.00000 0.00007 0.00007 -2.95719 D90 0.18732 0.00000 0.00000 0.00007 0.00007 0.18739 D91 0.20191 0.00000 0.00000 0.00007 0.00007 0.20199 D92 -2.93669 0.00000 0.00000 0.00007 0.00007 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.040975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621710 2 9 0 -3.554165 -0.958761 1.771971 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372888 8 7 0 -3.686372 3.488527 0.624268 9 7 0 8.584634 0.992332 -1.721466 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349058 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906780 15 6 0 0.480110 -1.430930 0.907702 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423573 -0.236799 -1.772292 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934679 0.187757 20 6 0 -4.761709 -0.391415 -2.121647 21 6 0 -3.218926 2.462677 1.314803 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805268 3.579432 -0.398393 26 6 0 5.127247 -0.656794 1.224523 27 6 0 3.959571 -0.086075 -0.813441 28 6 0 6.326043 -0.253795 0.657963 29 6 0 5.153739 0.318154 -1.390280 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653821 -1.243923 32 1 0 -1.545339 -2.022938 1.050775 33 1 0 -0.293425 1.048740 1.149653 34 1 0 -1.717343 0.385045 1.985320 35 1 0 -0.124130 -2.144607 -1.658510 36 1 0 -1.791736 -2.677206 -1.356484 37 1 0 -0.434536 -3.527916 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690566 0.027765 -2.526460 40 1 0 -5.988685 -1.203341 0.958391 41 1 0 -5.104449 -0.247474 -3.140510 42 1 0 -3.640792 2.041831 2.216516 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321610 -1.181345 45 1 0 5.129672 -1.052018 2.235700 46 1 0 3.029788 -0.028311 -1.369633 47 1 0 7.251800 -0.321692 1.220367 48 1 0 5.173427 0.698171 -2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790867 7 N 5.881579 4.569558 6.350371 2.794802 1.350379 8 N 7.089618 4.594896 5.846261 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012348 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604725 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875434 3.468086 5.732488 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085914 6.193113 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710998 27 C 4.964231 7.993882 10.970886 4.760762 6.591991 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351894 12.177673 5.927708 7.744641 30 C 6.763163 10.262515 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360955 9.972908 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121836 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034580 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968121 6.088209 6.629237 4.586615 3.127187 45 H 4.444326 8.696709 12.641319 6.965193 7.982997 46 H 4.883529 7.354172 10.030879 3.813591 5.903814 47 H 6.790837 10.838773 14.473878 8.408012 9.645207 48 H 7.106841 9.817248 12.278596 6.077089 8.032460 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535544 2.417334 3.596274 10.313184 1.549554 13 C 4.624162 3.312940 4.119675 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269158 12.831144 2.571201 17 C 5.436371 3.613946 4.437411 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032819 4.720261 14.123170 3.861224 20 C 6.778788 4.599149 4.873433 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276191 3.504229 22 C 2.313608 6.414443 7.920000 7.772181 4.748265 23 C 7.356619 5.202486 4.986710 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880333 9.758272 4.832391 6.767392 27 C 2.822394 6.432178 8.561847 4.835151 5.497374 28 C 4.866611 8.728564 10.688993 3.509380 7.856298 29 C 4.206440 7.441848 9.605062 3.512157 6.788258 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663372 11.766423 1.163035 9.183520 32 H 3.327502 4.929215 5.928084 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330941 2.162197 34 H 3.973511 3.297852 3.919329 10.965391 2.202718 35 H 2.756945 5.282492 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747539 11.012165 2.760225 37 H 3.260155 6.373504 7.828249 10.151666 3.496611 38 H 3.737461 1.954486 4.043845 9.561800 1.929021 39 H 5.191932 3.529782 4.784933 11.344979 2.702396 40 H 7.569075 5.850881 5.236975 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886823 3.901783 43 H 3.356844 7.249097 8.657723 7.743186 5.761917 44 H 7.130103 2.102444 2.147869 11.945225 4.873142 45 H 4.091331 8.317831 10.046685 5.636958 7.075456 46 H 2.442589 5.653246 7.839043 5.658782 4.695859 47 H 5.834818 9.696402 11.598134 3.486759 8.845933 48 H 4.840888 7.556551 9.770848 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525109 3.396477 5.990202 5.385979 22 C 3.912638 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132155 26 C 6.151214 6.637910 8.276406 6.579978 4.721816 27 C 5.188905 5.691291 6.947876 5.362874 4.108237 28 C 7.339018 7.754991 9.366537 7.651543 5.968497 29 C 6.549920 6.958952 8.211045 6.628859 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887422 9.217864 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796292 7.180838 6.979217 45 H 6.339363 6.839665 8.562712 6.878838 4.850317 46 H 4.528530 5.065593 6.081780 4.610953 3.695193 47 H 8.283083 8.673917 10.361686 8.623980 6.869058 48 H 7.013781 7.379096 8.447619 6.965362 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105996 6.802417 4.128204 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078859 25 C 4.579965 4.102867 7.257721 5.179112 4.750252 26 C 9.090149 9.070492 2.508880 10.458051 10.443119 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803245 33 H 4.122447 4.470816 3.570089 5.448030 5.721977 34 H 2.914798 4.173434 4.657469 4.199276 5.170902 35 H 4.579858 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965025 5.338905 4.190254 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316697 4.598905 7.064413 3.955755 5.098706 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461503 4.629229 7.980421 5.938688 5.163158 45 H 9.233686 9.480853 2.741198 10.605518 10.828771 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216990 11.087236 4.657331 12.584800 12.469897 48 H 9.665537 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231825 7.962365 0.000000 26 C 8.910547 3.036309 11.050024 1.402751 9.138067 27 C 7.909258 3.766182 9.655546 1.402996 7.705274 28 C 9.945707 4.417375 12.136949 2.424392 9.959436 29 C 9.056377 4.950156 10.877010 2.424381 8.658265 30 C 10.014956 5.216376 12.062681 2.800118 9.744614 31 C 11.244023 6.622179 13.321774 4.229539 10.822219 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253467 3.760958 6.105836 4.568849 3.887185 34 H 2.649698 4.450337 5.155370 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853031 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410203 37 H 6.875437 4.703480 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089498 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303192 4.142000 40 H 4.608501 8.508620 2.163202 9.947129 5.903383 41 H 5.545262 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799560 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779867 8.548410 1.081036 45 H 9.104955 2.747015 11.315090 2.163251 9.557826 46 H 7.242765 4.021108 8.730731 2.146168 6.928708 47 H 10.835023 5.085874 13.139145 3.409993 10.907968 48 H 9.348548 5.891260 11.011166 3.410030 8.717506 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683145 4.819701 6.764297 6.054470 6.927082 34 H 6.965103 6.346839 8.177167 7.655777 8.485116 35 H 6.172716 4.650625 7.109568 5.830355 6.966612 36 H 7.656108 6.331381 8.708000 7.563924 8.671664 37 H 6.517087 5.586052 7.614781 6.830821 7.755659 38 H 6.852674 5.113903 7.689466 6.183304 7.402093 39 H 8.698086 6.868167 9.566560 7.931479 9.229651 40 H 11.132541 10.166389 12.354935 11.488464 12.522098 41 H 11.131427 9.359367 12.045106 10.421788 11.726095 42 H 9.227412 8.454238 10.345859 9.660425 10.545991 43 H 2.935385 4.308808 4.267098 5.311013 5.297210 44 H 9.726316 8.140519 10.438775 8.973544 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318475 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472626 40 H 13.870785 4.519248 6.127351 4.671393 6.490543 41 H 12.856729 5.778097 6.575076 6.176301 5.531637 42 H 11.823676 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580339 5.216323 5.924737 44 H 11.079096 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916305 7.000675 6.630313 46 H 4.602419 5.546954 4.307039 5.827678 3.809115 47 H 2.670549 8.961733 7.668997 9.029406 8.124980 48 H 2.672844 8.031254 6.531286 8.177496 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239772 4.198407 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084247 8.241196 3.660987 4.503363 6.693391 45 H 7.965607 6.714163 7.399060 9.219556 11.192509 46 H 5.501264 4.985503 4.180596 5.836424 9.387931 47 H 9.694026 8.522923 8.729804 10.630686 13.272392 48 H 7.810878 7.253043 6.257800 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448613 4.162932 9.269425 0.000000 45 H 11.588276 9.300177 2.293899 10.228363 0.000000 46 H 8.327656 7.851279 4.769586 7.336096 4.296034 47 H 13.103421 11.190492 4.728493 11.396102 2.463272 48 H 10.347334 10.043450 6.330141 8.910709 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839847942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296238655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3352 2942. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000624 -0.000000358 2 9 0.000000088 -0.000000038 0.000000160 3 9 -0.000000204 0.000000874 0.000000502 4 8 -0.000000067 0.000000271 0.000000144 5 7 0.000000178 0.000000012 0.000000578 6 7 -0.000000144 -0.000000166 -0.000000331 7 7 0.000000223 0.000000220 0.000000685 8 7 0.000000369 0.000000199 0.000001055 9 7 -0.000000056 -0.000000428 -0.000000621 10 6 -0.000000013 0.000000145 0.000000082 11 6 -0.000000129 0.000000043 -0.000000179 12 6 0.000000194 -0.000000104 0.000000292 13 6 -0.000000088 0.000000331 0.000000230 14 6 -0.000000266 0.000000218 -0.000000406 15 6 0.000000033 -0.000000221 -0.000000387 16 6 -0.000000006 0.000000240 0.000000226 17 6 -0.000000192 0.000000627 0.000000286 18 6 0.000000048 -0.000000483 -0.000000459 19 6 -0.000000050 0.000000411 0.000000345 20 6 -0.000000209 0.000000814 0.000000388 21 6 0.000000386 0.000000033 0.000000795 22 6 0.000000116 -0.000000667 -0.000000407 23 6 -0.000000166 0.000000692 0.000000408 24 6 0.000000026 -0.000000450 -0.000000452 25 6 0.000000284 0.000000317 0.000000949 26 6 0.000000040 -0.000000690 -0.000000560 27 6 -0.000000108 -0.000000242 -0.000000399 28 6 0.000000057 -0.000000693 -0.000000559 29 6 -0.000000107 -0.000000207 -0.000000463 30 6 -0.000000004 -0.000000419 -0.000000577 31 6 -0.000000028 -0.000000445 -0.000000590 32 1 -0.000000057 -0.000000061 -0.000000234 33 1 0.000000234 -0.000000203 0.000000254 34 1 0.000000233 -0.000000248 0.000000241 35 1 -0.000000345 0.000000303 -0.000000376 36 1 -0.000000348 0.000000406 -0.000000320 37 1 -0.000000359 0.000000147 -0.000000616 38 1 -0.000000010 0.000000330 0.000000333 39 1 -0.000000229 0.000000703 0.000000274 40 1 -0.000000005 0.000000328 0.000000350 41 1 -0.000000312 0.000001032 0.000000447 42 1 0.000000402 -0.000000116 0.000000727 43 1 0.000000199 -0.000000898 -0.000000511 44 1 0.000000282 0.000000462 0.000001105 45 1 0.000000138 -0.000000847 -0.000000689 46 1 -0.000000114 -0.000000027 -0.000000279 47 1 0.000000110 -0.000000867 -0.000000728 48 1 -0.000000158 -0.000000015 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 107 DE= -3.05D-11 DEPred=-2.04D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00341 0.00374 0.00546 0.00585 Eigenvalues --- 0.00874 0.01004 0.01322 0.01454 0.01516 Eigenvalues --- 0.01815 0.01879 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02424 Eigenvalues --- 0.02490 0.02508 0.02698 0.02793 0.03974 Eigenvalues --- 0.04238 0.04874 0.05095 0.05409 0.05623 Eigenvalues --- 0.05673 0.05709 0.05994 0.06437 0.06650 Eigenvalues --- 0.07319 0.08004 0.08305 0.09239 0.12531 Eigenvalues --- 0.14682 0.15393 0.15798 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16080 0.16166 0.16795 0.17122 Eigenvalues --- 0.17456 0.19512 0.20542 0.22028 0.22265 Eigenvalues --- 0.22701 0.22816 0.23381 0.23883 0.24109 Eigenvalues --- 0.24567 0.24637 0.24814 0.24999 0.25117 Eigenvalues --- 0.25167 0.25337 0.25866 0.26335 0.27650 Eigenvalues --- 0.27714 0.28908 0.29678 0.30693 0.31764 Eigenvalues --- 0.32958 0.33218 0.34217 0.34448 0.34458 Eigenvalues --- 0.34544 0.34704 0.34768 0.34836 0.35344 Eigenvalues --- 0.35352 0.35353 0.35460 0.35471 0.35537 Eigenvalues --- 0.35718 0.35903 0.35950 0.36078 0.36236 Eigenvalues --- 0.36987 0.41284 0.41845 0.42515 0.42825 Eigenvalues --- 0.43422 0.44735 0.44912 0.45366 0.46076 Eigenvalues --- 0.46475 0.47009 0.47186 0.47474 0.47689 Eigenvalues --- 0.48194 0.49142 0.49603 0.51379 0.52470 Eigenvalues --- 0.53231 0.53735 0.54925 0.56284 0.60641 Eigenvalues --- 0.64853 0.67589 1.26690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.98417226D-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: 0.54101 0.45899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 -0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 -0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A4 1.91152 0.00000 -0.00000 0.00000 0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.300608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671838 2.621706 2 9 0 -3.554165 -0.958768 1.771968 3 9 0 -6.963783 -0.889616 -1.441931 4 8 0 -0.771347 0.245915 -1.229452 5 7 0 -2.101967 1.983029 0.745701 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372879 8 7 0 -3.686369 3.488529 0.624283 9 7 0 8.584635 0.992327 -1.721470 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290947 12 6 0 -1.349059 0.787612 1.042879 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803573 -2.548625 -0.906787 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236793 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761710 -0.391408 -2.121648 21 6 0 -3.218924 2.462675 1.314813 22 6 0 2.395878 -1.261431 2.404871 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579436 -0.398380 26 6 0 5.127242 -0.656760 1.224535 27 6 0 3.959576 -0.086108 -0.813454 28 6 0 6.326038 -0.253762 0.657974 29 6 0 5.153744 0.318119 -1.390293 30 6 0 6.345015 0.238215 -0.655518 31 6 0 7.579640 0.653817 -1.243926 32 1 0 -1.545339 -2.022942 1.050769 33 1 0 -0.293426 1.048736 1.149658 34 1 0 -1.717345 0.385038 1.985321 35 1 0 -0.124130 -2.144602 -1.658515 36 1 0 -1.791735 -2.677202 -1.356492 37 1 0 -0.434535 -3.527914 -0.590882 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690567 0.027774 -2.526459 40 1 0 -5.988685 -1.203346 0.958386 41 1 0 -5.104449 -0.247463 -3.140511 42 1 0 -3.640789 2.041827 2.216526 43 1 0 3.077526 -1.238513 3.243618 44 1 0 -2.874533 4.321616 -1.181329 45 1 0 5.129663 -1.051954 2.235723 46 1 0 3.029797 -0.028369 -1.369655 47 1 0 7.251791 -0.321632 1.220388 48 1 0 5.173436 0.698108 -2.406819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881579 4.569559 6.350371 2.794802 1.350379 8 N 7.089617 4.594901 5.846267 4.737956 2.188973 9 N 9.349291 12.781289 15.664391 9.398596 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468090 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021854 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710981 27 C 4.964233 7.993888 10.970888 4.760769 6.592010 28 C 6.083332 9.967770 13.469716 7.361041 8.720218 29 C 6.283835 9.351899 12.177674 5.927713 7.744659 30 C 6.763165 10.262516 13.379632 7.139472 8.738381 31 C 8.188650 11.647217 14.626433 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034585 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968120 6.088211 6.629240 4.586617 3.127186 45 H 4.444326 8.696702 12.641318 6.965186 7.982967 46 H 4.883531 7.354182 10.030883 3.813605 5.903851 47 H 6.790837 10.838767 14.473876 8.408006 9.645184 48 H 7.106842 9.817256 12.278598 6.077098 8.032490 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634642 12.740138 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436372 3.613945 4.437416 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824708 5.032819 4.720267 14.123171 3.861225 20 C 6.778789 4.599148 4.873438 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276194 3.504231 22 C 2.313607 6.414441 7.919997 7.772183 4.748265 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754724 4.038001 26 C 3.732184 7.880315 9.758250 4.832391 6.767388 27 C 2.822391 6.432200 8.561868 4.835151 5.497381 28 C 4.866613 8.728549 10.688974 3.509380 7.856294 29 C 4.206437 7.441868 9.605083 3.512157 6.788263 30 C 5.059975 8.535941 10.622198 2.592457 7.869071 31 C 6.455178 9.663375 11.766425 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712288 4.211967 9.330944 2.162198 34 H 3.973511 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282492 7.045061 9.256720 2.813202 36 H 4.037640 5.454534 6.747544 11.012162 2.760225 37 H 3.260156 6.373504 7.828251 10.151662 3.496611 38 H 3.737461 1.954486 4.043847 9.561801 1.929021 39 H 5.191933 3.529781 4.784937 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979461 4.725561 41 H 7.516983 5.197802 5.490197 13.818168 4.710258 42 H 6.364526 3.226778 2.151805 12.886825 3.901785 43 H 3.356844 7.249097 8.657720 7.743190 5.761917 44 H 7.130102 2.102444 2.147869 11.945227 4.873143 45 H 4.091336 8.317800 10.046648 5.636958 7.075449 46 H 2.442582 5.653288 7.839084 5.658782 4.695871 47 H 5.834820 9.696377 11.598103 3.486759 8.845927 48 H 4.840884 7.556585 9.770883 3.491782 7.107904 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151216 6.637897 8.276403 6.579988 4.721818 27 C 5.188902 5.691306 6.947880 5.362861 4.108236 28 C 7.339020 7.754981 9.366534 7.651550 5.968498 29 C 6.549917 6.958966 8.211048 6.628847 5.493888 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217866 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342574 7.142231 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339369 6.839643 8.562707 6.878857 4.850322 46 H 4.528525 5.065622 6.081788 4.610928 3.695190 47 H 8.283086 8.673901 10.361682 8.623993 6.869060 48 H 7.013776 7.379117 8.447625 6.965343 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802414 4.128209 4.726018 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750255 26 C 9.090145 9.070490 2.508880 10.458049 10.443118 27 C 8.026733 7.446675 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777796 11.631088 11.431684 29 C 9.340705 8.603733 3.756219 10.622169 9.967674 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955761 5.098710 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163161 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242449 6.469277 2.659850 8.498597 7.836126 47 H 11.216985 11.087233 4.657331 12.584796 12.469894 48 H 9.665543 8.670942 4.626316 10.889429 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231828 7.962364 0.000000 26 C 8.910528 3.036308 11.050022 1.402751 9.138046 27 C 7.909278 3.766185 9.655548 1.402996 7.705296 28 C 9.945691 4.417375 12.136947 2.424393 9.959418 29 C 9.056395 4.950159 10.877013 2.424381 8.658287 30 C 10.014957 5.216378 12.062681 2.800118 9.744615 31 C 11.244025 6.622182 13.321774 4.229539 10.822221 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296463 4.862257 5.744743 4.853032 6.445234 36 H 5.965826 5.804168 4.341032 6.371067 6.410206 37 H 6.875439 4.703480 5.955919 5.380501 7.494788 38 H 3.677341 5.577222 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799566 8.189707 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431134 44 H 3.131292 8.473989 5.779870 8.548409 1.081036 45 H 9.104921 2.747011 11.315088 2.163252 9.557791 46 H 7.242802 4.021112 8.730736 2.146168 6.928751 47 H 10.834996 5.085873 13.139142 3.409993 10.907939 48 H 9.348580 5.891263 11.011169 3.410030 8.717543 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683129 4.819720 6.764285 6.054487 6.927085 34 H 6.965092 6.346853 8.177159 7.655790 8.485119 35 H 6.172727 4.650610 7.109576 5.830342 6.966610 36 H 7.656117 6.331369 8.708007 7.563913 8.671662 37 H 6.517103 5.586034 7.614793 6.830805 7.755657 38 H 6.852664 5.113916 7.689457 6.183316 7.402093 39 H 8.698085 6.868170 9.566558 7.931481 9.229650 40 H 11.132539 10.166392 12.354933 11.488467 12.522098 41 H 11.131426 9.359369 12.045105 10.421788 11.726095 42 H 9.227393 8.454255 10.345843 9.660442 10.545992 43 H 2.935382 4.308814 4.267098 5.311019 5.297214 44 H 9.726295 8.140542 10.438756 8.973567 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533273 1.776454 37 H 9.063132 2.488744 4.898481 4.857326 1.774752 38 H 8.563014 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176300 5.531639 42 H 11.823677 4.719348 3.650928 2.549126 6.701420 43 H 6.632345 5.176369 4.580338 5.216322 5.924737 44 H 11.079098 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916277 7.000655 6.630333 46 H 4.602419 5.546949 4.307076 5.827703 3.809086 47 H 2.670549 8.961736 7.668977 9.029391 8.124993 48 H 2.672845 8.031249 6.531313 8.177516 6.058479 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084250 8.241198 3.660988 4.503365 6.693394 45 H 7.965626 6.714193 7.399044 9.219555 11.192505 46 H 5.501242 4.985469 4.180624 5.836430 9.387937 47 H 9.694038 8.522943 8.729791 10.630683 13.272387 48 H 7.810859 7.253016 6.257819 7.893428 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300144 2.293888 10.228326 0.000000 46 H 8.327658 7.851314 4.769593 7.336141 4.296035 47 H 13.103420 11.190466 4.728490 11.396071 2.463271 48 H 10.347335 10.043479 6.330148 8.910749 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837517054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293908106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000097 -0.000000570 -0.000000374 2 9 0.000000098 -0.000000038 0.000000168 3 9 -0.000000196 0.000000872 0.000000503 4 8 -0.000000081 0.000000287 0.000000124 5 7 0.000000301 -0.000000006 0.000000589 6 7 0.000000002 -0.000000191 -0.000000317 7 7 0.000000214 0.000000230 0.000000687 8 7 0.000000391 0.000000203 0.000000988 9 7 -0.000000037 -0.000000425 -0.000000627 10 6 -0.000000016 0.000000154 0.000000120 11 6 -0.000000087 0.000000003 -0.000000203 12 6 0.000000185 -0.000000100 0.000000282 13 6 -0.000000055 0.000000337 0.000000233 14 6 -0.000000305 0.000000235 -0.000000392 15 6 -0.000000075 -0.000000240 -0.000000291 16 6 -0.000000025 0.000000235 0.000000254 17 6 -0.000000193 0.000000626 0.000000263 18 6 0.000000061 -0.000000443 -0.000000413 19 6 -0.000000059 0.000000415 0.000000321 20 6 -0.000000233 0.000000806 0.000000388 21 6 0.000000323 0.000000057 0.000000764 22 6 0.000000132 -0.000000668 -0.000000523 23 6 -0.000000155 0.000000698 0.000000418 24 6 -0.000000045 -0.000000454 -0.000000490 25 6 0.000000254 0.000000306 0.000000993 26 6 0.000000071 -0.000000695 -0.000000614 27 6 -0.000000042 -0.000000193 -0.000000368 28 6 0.000000070 -0.000000682 -0.000000670 29 6 -0.000000101 -0.000000201 -0.000000395 30 6 -0.000000044 -0.000000447 -0.000000538 31 6 -0.000000099 -0.000000456 -0.000000559 32 1 -0.000000068 -0.000000079 -0.000000226 33 1 0.000000208 -0.000000206 0.000000236 34 1 0.000000231 -0.000000239 0.000000253 35 1 -0.000000327 0.000000317 -0.000000392 36 1 -0.000000357 0.000000400 -0.000000331 37 1 -0.000000350 0.000000133 -0.000000618 38 1 -0.000000010 0.000000324 0.000000334 39 1 -0.000000219 0.000000706 0.000000267 40 1 0.000000002 0.000000331 0.000000350 41 1 -0.000000305 0.000001031 0.000000451 42 1 0.000000395 -0.000000127 0.000000763 43 1 0.000000215 -0.000000897 -0.000000511 44 1 0.000000280 0.000000452 0.000001115 45 1 0.000000133 -0.000000898 -0.000000661 46 1 -0.000000112 -0.000000011 -0.000000277 47 1 0.000000092 -0.000000885 -0.000000739 48 1 -0.000000157 -0.000000005 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 108 DE= -1.32D-11 DEPred=-1.30D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00321 0.00359 0.00545 0.00574 Eigenvalues --- 0.00870 0.00999 0.01303 0.01455 0.01516 Eigenvalues --- 0.01815 0.01871 0.01905 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02259 0.02266 0.02424 Eigenvalues --- 0.02490 0.02508 0.02699 0.02795 0.03973 Eigenvalues --- 0.04238 0.04872 0.05096 0.05409 0.05622 Eigenvalues --- 0.05673 0.05709 0.05990 0.06427 0.06640 Eigenvalues --- 0.07312 0.08001 0.08224 0.09238 0.12508 Eigenvalues --- 0.14674 0.15362 0.15772 0.15944 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16082 0.16166 0.16775 0.17121 Eigenvalues --- 0.17443 0.19526 0.20525 0.22015 0.22249 Eigenvalues --- 0.22663 0.22785 0.23361 0.23872 0.24086 Eigenvalues --- 0.24563 0.24634 0.24813 0.24998 0.25117 Eigenvalues --- 0.25165 0.25330 0.25854 0.26345 0.27655 Eigenvalues --- 0.27774 0.28903 0.29676 0.30737 0.31782 Eigenvalues --- 0.32932 0.33213 0.34216 0.34448 0.34460 Eigenvalues --- 0.34549 0.34684 0.34767 0.34837 0.35344 Eigenvalues --- 0.35352 0.35354 0.35460 0.35473 0.35537 Eigenvalues --- 0.35716 0.35903 0.35949 0.36083 0.36244 Eigenvalues --- 0.36986 0.41281 0.41849 0.42525 0.42822 Eigenvalues --- 0.43410 0.44720 0.44892 0.45363 0.46090 Eigenvalues --- 0.46468 0.46997 0.47151 0.47467 0.47682 Eigenvalues --- 0.48193 0.49137 0.49647 0.51387 0.52458 Eigenvalues --- 0.53222 0.53711 0.54912 0.56289 0.60691 Eigenvalues --- 0.64866 0.67516 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.75140489D-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= 1.73398387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 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-0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? 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=-1.743480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621708 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889619 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827006 2.687795 -0.372885 8 7 0 -3.686369 3.488528 0.624273 9 7 0 8.584634 0.992332 -1.721467 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548627 -0.906783 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391412 -2.121647 21 6 0 -3.218924 2.462677 1.314806 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737683 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398389 26 6 0 5.127245 -0.656781 1.224528 27 6 0 3.959572 -0.086087 -0.813445 28 6 0 6.326041 -0.253782 0.657967 29 6 0 5.153741 0.318142 -1.390284 30 6 0 6.345015 0.238217 -0.655517 31 6 0 7.579640 0.653821 -1.243924 32 1 0 -1.545339 -2.022940 1.050773 33 1 0 -0.293425 1.048738 1.149655 34 1 0 -1.717344 0.385042 1.985320 35 1 0 -0.124130 -2.144606 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434536 -3.527916 -0.590876 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104450 -0.247470 -3.140510 42 1 0 -3.640790 2.041830 2.216519 43 1 0 3.077528 -1.238508 3.243619 44 1 0 -2.874533 4.321613 -1.181339 45 1 0 5.129668 -1.051995 2.235708 46 1 0 3.029791 -0.028332 -1.369641 47 1 0 7.251797 -0.321670 1.220375 48 1 0 5.173430 0.698149 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875435 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452152 7.710991 27 C 4.964232 7.993884 10.970887 4.760765 6.591997 28 C 6.083331 9.967772 13.469717 7.361044 8.720226 29 C 6.283834 9.351896 12.177674 5.927710 7.744647 30 C 6.763164 10.262515 13.379632 7.139472 8.738379 31 C 8.188650 11.647216 14.626434 8.360955 9.972908 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980759 5.472919 3.098701 5.121837 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034582 5.746296 4.830502 2.129496 43 H 2.451893 6.798776 11.086207 6.084875 6.591288 44 H 7.968121 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696706 12.641319 6.965191 7.982985 46 H 4.883530 7.354176 10.030881 3.813596 5.903827 47 H 6.790837 10.838770 14.473877 8.408010 9.645198 48 H 7.106841 9.817251 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634638 12.740134 0.000000 10 C 3.179292 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531703 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831144 2.571201 17 C 5.436372 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123170 3.861225 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276191 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754721 4.038000 26 C 3.732182 7.880325 9.758263 4.832391 6.767391 27 C 2.822393 6.432185 8.561853 4.835151 5.497376 28 C 4.866612 8.728557 10.688985 3.509380 7.856297 29 C 4.206439 7.441854 9.605068 3.512157 6.788260 30 C 5.059976 8.535938 10.622196 2.592457 7.869070 31 C 6.455178 9.663371 11.766422 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330941 2.162198 34 H 3.973510 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282492 7.045059 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260156 6.373504 7.828250 10.151665 3.496611 38 H 3.737461 1.954486 4.043846 9.561800 1.929021 39 H 5.191933 3.529782 4.784934 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979461 4.725561 41 H 7.516983 5.197803 5.490193 13.818169 4.710258 42 H 6.364526 3.226778 2.151805 12.886822 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091333 8.317819 10.046671 5.636958 7.075454 46 H 2.442586 5.653260 7.839057 5.658782 4.695863 47 H 5.834819 9.696392 11.598121 3.486759 8.845931 48 H 4.840886 7.556562 9.770859 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637905 8.276405 6.579982 4.721817 27 C 5.188904 5.691296 6.947877 5.362870 4.108237 28 C 7.339019 7.754987 9.366536 7.651546 5.968497 29 C 6.549919 6.958957 8.211046 6.628855 5.493889 30 C 7.514188 7.898427 9.341686 7.676714 6.294983 31 C 8.887422 9.217864 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979217 45 H 6.339366 6.839657 8.562710 6.878845 4.850319 46 H 4.528528 5.065603 6.081783 4.610944 3.695192 47 H 8.283084 8.673910 10.361684 8.623985 6.869059 48 H 7.013779 7.379103 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802415 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272510 10.047957 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064412 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216988 11.087235 4.657331 12.584798 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910539 3.036309 11.050023 1.402751 9.138058 27 C 7.909264 3.766183 9.655547 1.402996 7.705281 28 C 9.945700 4.417375 12.136948 2.424393 9.959428 29 C 9.056382 4.950157 10.877011 2.424381 8.658272 30 C 10.014955 5.216377 12.062681 2.800118 9.744613 31 C 11.244023 6.622180 13.321774 4.229539 10.822218 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568848 3.887184 34 H 2.649698 4.450336 5.155369 5.915377 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577223 5.089499 5.509243 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548409 1.081036 45 H 9.104942 2.747013 11.315089 2.163252 9.557812 46 H 7.242778 4.021110 8.730733 2.146168 6.928722 47 H 10.835013 5.085874 13.139144 3.409993 10.907956 48 H 9.348559 5.891261 11.011167 3.410030 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683139 4.819707 6.764292 6.054476 6.927082 34 H 6.965098 6.346844 8.177164 7.655781 8.485116 35 H 6.172721 4.650620 7.109571 5.830351 6.966612 36 H 7.656112 6.331377 8.708003 7.563920 8.671664 37 H 6.517094 5.586046 7.614786 6.830816 7.755659 38 H 6.852670 5.113907 7.689462 6.183308 7.402092 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132540 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227404 8.454243 10.345852 9.660430 10.545990 43 H 2.935384 4.308811 4.267098 5.311015 5.297211 44 H 9.726307 8.140525 10.438767 8.973551 10.097062 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857326 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823675 4.719347 3.650929 2.549127 6.701419 43 H 6.632342 5.176369 4.580339 5.216323 5.924737 44 H 11.079095 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916294 7.000668 6.630321 46 H 4.602419 5.546952 4.307052 5.827687 3.809105 47 H 2.670549 8.961734 7.668989 9.029400 8.124985 48 H 2.672845 8.031252 6.531295 8.177502 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499982 5.239773 4.198410 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965614 6.714174 7.399054 9.219556 11.192508 46 H 5.501257 4.985491 4.180606 5.836427 9.387933 47 H 9.694031 8.522931 8.729799 10.630685 13.272390 48 H 7.810871 7.253033 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300165 2.293895 10.228348 0.000000 46 H 8.327657 7.851291 4.769588 7.336111 4.296035 47 H 13.103421 11.190482 4.728492 11.396089 2.463271 48 H 10.347334 10.043459 6.330144 8.910722 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838916679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295307543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3032 1918. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3393 3120. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000000598 -0.000000369 2 9 0.000000090 -0.000000038 0.000000152 3 9 -0.000000215 0.000000870 0.000000502 4 8 -0.000000077 0.000000277 0.000000138 5 7 0.000000190 0.000000042 0.000000638 6 7 -0.000000143 -0.000000198 -0.000000352 7 7 0.000000233 0.000000207 0.000000661 8 7 0.000000401 0.000000152 0.000001050 9 7 -0.000000078 -0.000000437 -0.000000609 10 6 -0.000000017 0.000000115 0.000000096 11 6 -0.000000129 0.000000037 -0.000000199 12 6 0.000000197 -0.000000097 0.000000298 13 6 -0.000000093 0.000000336 0.000000194 14 6 -0.000000285 0.000000223 -0.000000404 15 6 0.000000052 -0.000000205 -0.000000353 16 6 0.000000005 0.000000242 0.000000228 17 6 -0.000000164 0.000000622 0.000000323 18 6 -0.000000035 -0.000000465 -0.000000465 19 6 -0.000000037 0.000000412 0.000000354 20 6 -0.000000214 0.000000813 0.000000390 21 6 0.000000361 0.000000018 0.000000787 22 6 0.000000123 -0.000000689 -0.000000374 23 6 -0.000000164 0.000000698 0.000000397 24 6 0.000000054 -0.000000447 -0.000000444 25 6 0.000000257 0.000000352 0.000000959 26 6 0.000000143 -0.000000679 -0.000000581 27 6 -0.000000089 -0.000000199 -0.000000448 28 6 0.000000043 -0.000000653 -0.000000705 29 6 0.000000026 -0.000000200 -0.000000388 30 6 0.000000036 -0.000000424 -0.000000565 31 6 -0.000000171 -0.000000487 -0.000000522 32 1 -0.000000060 -0.000000069 -0.000000233 33 1 0.000000213 -0.000000205 0.000000243 34 1 0.000000233 -0.000000240 0.000000241 35 1 -0.000000339 0.000000310 -0.000000378 36 1 -0.000000345 0.000000406 -0.000000322 37 1 -0.000000357 0.000000143 -0.000000616 38 1 -0.000000010 0.000000324 0.000000328 39 1 -0.000000229 0.000000701 0.000000277 40 1 -0.000000009 0.000000327 0.000000349 41 1 -0.000000313 0.000001032 0.000000445 42 1 0.000000413 -0.000000104 0.000000718 43 1 0.000000212 -0.000000900 -0.000000504 44 1 0.000000286 0.000000467 0.000001098 45 1 0.000000119 -0.000000864 -0.000000679 46 1 -0.000000136 -0.000000035 -0.000000280 47 1 0.000000068 -0.000000867 -0.000000738 48 1 -0.000000171 -0.000000029 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 109 DE= -8.64D-12 DEPred=-1.74D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00339 0.00373 0.00548 0.00584 Eigenvalues --- 0.00875 0.01004 0.01316 0.01454 0.01516 Eigenvalues --- 0.01816 0.01878 0.01903 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02425 Eigenvalues --- 0.02490 0.02509 0.02695 0.02796 0.03976 Eigenvalues --- 0.04238 0.04874 0.05103 0.05406 0.05623 Eigenvalues --- 0.05672 0.05709 0.05994 0.06438 0.06651 Eigenvalues --- 0.07305 0.07993 0.08200 0.09239 0.12531 Eigenvalues --- 0.14675 0.15396 0.15794 0.15947 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16165 0.16793 0.17127 Eigenvalues --- 0.17450 0.19512 0.20553 0.22017 0.22262 Eigenvalues --- 0.22697 0.22807 0.23379 0.23881 0.24107 Eigenvalues --- 0.24569 0.24628 0.24813 0.24999 0.25124 Eigenvalues --- 0.25168 0.25341 0.25850 0.26358 0.27652 Eigenvalues --- 0.27757 0.28908 0.29678 0.30784 0.31777 Eigenvalues --- 0.32957 0.33259 0.34219 0.34448 0.34458 Eigenvalues --- 0.34535 0.34704 0.34755 0.34830 0.35345 Eigenvalues --- 0.35353 0.35366 0.35460 0.35473 0.35537 Eigenvalues --- 0.35717 0.35903 0.35953 0.36083 0.36250 Eigenvalues --- 0.36960 0.41296 0.41863 0.42523 0.42824 Eigenvalues --- 0.43406 0.44714 0.44895 0.45394 0.46126 Eigenvalues --- 0.46471 0.47004 0.47174 0.47460 0.47693 Eigenvalues --- 0.48191 0.49136 0.49657 0.51429 0.52462 Eigenvalues --- 0.53229 0.53709 0.54882 0.56286 0.60669 Eigenvalues --- 0.64869 0.67566 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.27041757D-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= 1.39337589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.117432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671849 2.621700 2 9 0 -3.554165 -0.958776 1.771964 3 9 0 -6.963783 -0.889608 -1.441934 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101967 1.983026 0.745710 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827007 2.687797 -0.372869 8 7 0 -3.686366 3.488529 0.624298 9 7 0 8.584634 0.992323 -1.721474 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600218 0.290942 12 6 0 -1.349059 0.787607 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906796 15 6 0 0.480109 -1.430936 0.907694 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423573 -0.236785 -1.772293 18 6 0 2.643291 -0.980274 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391397 -2.121649 21 6 0 -3.218922 2.462672 1.314824 22 6 0 2.395877 -1.261438 2.404869 23 6 0 -5.668770 -0.737674 -1.129738 24 6 0 3.928007 -0.574166 0.501536 25 6 0 -2.805264 3.579438 -0.398365 26 6 0 5.127235 -0.656718 1.224549 27 6 0 3.959582 -0.086148 -0.813469 28 6 0 6.326032 -0.253721 0.657987 29 6 0 5.153750 0.318077 -1.390310 30 6 0 6.345015 0.238213 -0.655521 31 6 0 7.579640 0.653814 -1.243930 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293426 1.048731 1.149663 34 1 0 -1.717346 0.385029 1.985322 35 1 0 -0.124129 -2.144598 -1.658522 36 1 0 -1.791735 -2.677197 -1.356502 37 1 0 -0.434536 -3.527913 -0.590893 38 1 0 -0.965735 1.199988 -1.302736 39 1 0 -2.690567 0.027786 -2.526458 40 1 0 -5.988686 -1.203349 0.958382 41 1 0 -5.104449 -0.247448 -3.140511 42 1 0 -3.640787 2.041821 2.216536 43 1 0 3.077524 -1.238527 3.243616 44 1 0 -2.874531 4.321622 -1.181310 45 1 0 5.129653 -1.051877 2.235751 46 1 0 3.029807 -0.028439 -1.369681 47 1 0 7.251779 -0.321560 1.220413 48 1 0 5.173446 0.698035 -2.406847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790865 7 N 5.881579 4.569560 6.350370 2.794802 1.350379 8 N 7.089616 4.594904 5.846269 4.737958 2.188973 9 N 9.349293 12.781289 15.664390 9.398595 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595798 2.905841 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604721 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468093 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599002 11.068319 5.074720 6.554345 25 C 7.021853 5.085919 6.193117 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452142 7.710960 27 C 4.964235 7.993894 10.970890 4.760776 6.592032 28 C 6.083332 9.967765 13.469714 7.361035 8.720200 29 C 6.283837 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262516 13.379632 7.139471 8.738382 31 C 8.188652 11.647218 14.626432 8.360954 9.972912 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993952 6.957211 2.513476 5.170053 36 H 4.824478 3.980757 5.472921 3.098700 5.121837 37 H 3.893428 4.681415 7.093377 3.842265 5.910776 38 H 5.155365 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761693 3.034589 5.746302 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084876 6.591287 44 H 7.968120 6.088213 6.629241 4.586618 3.127186 45 H 4.444326 8.696693 12.641317 6.965177 7.982930 46 H 4.883533 7.354193 10.030887 3.813621 5.903895 47 H 6.790837 10.838759 14.473873 8.407997 9.645155 48 H 7.106844 9.817265 12.278600 6.077107 8.032524 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634644 12.740139 0.000000 10 C 3.179291 2.946703 4.380061 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556886 12 C 3.535542 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119681 11.709760 1.531703 14 C 3.005869 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269166 12.831145 2.571201 17 C 5.436372 3.613944 4.437417 12.071054 2.543256 18 C 1.375043 5.963229 7.761821 6.860035 4.371307 19 C 6.824708 5.032819 4.720270 14.123170 3.861225 20 C 6.778790 4.599147 4.873440 13.423849 3.838359 21 C 6.033224 2.199185 1.322011 12.276196 3.504232 22 C 2.313607 6.414439 7.919994 7.772185 4.748264 23 C 7.356620 5.202484 4.986719 14.370197 4.327774 24 C 2.446590 6.672719 8.631294 5.392572 5.466034 25 C 6.412106 1.323882 1.352939 11.754726 4.038002 26 C 3.732187 7.880292 9.758224 4.832390 6.767382 27 C 2.822387 6.432224 8.561893 4.835151 5.497387 28 C 4.866614 8.728529 10.688951 3.509380 7.856289 29 C 4.206434 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535941 10.622198 2.592457 7.869071 31 C 6.455177 9.663376 11.766425 1.163035 9.183520 32 H 3.327501 4.929214 5.928087 10.926733 2.142094 33 H 2.953553 2.712289 4.211967 9.330946 2.162198 34 H 3.973509 3.297852 3.919329 10.965397 2.202718 35 H 2.756947 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454534 6.747546 11.012158 2.760224 37 H 3.260158 6.373504 7.828253 10.151659 3.496611 38 H 3.737460 1.954486 4.043848 9.561800 1.929021 39 H 5.191933 3.529779 4.784937 11.344976 2.702396 40 H 7.569075 5.850881 5.236985 14.979461 4.725561 41 H 7.516984 5.197801 5.490198 13.818166 4.710258 42 H 6.364525 3.226779 2.151805 12.886827 3.901787 43 H 3.356844 7.249097 8.657718 7.743195 5.761917 44 H 7.130101 2.102444 2.147869 11.945228 4.873144 45 H 4.091342 8.317762 10.046604 5.636957 7.075440 46 H 2.442575 5.653337 7.839133 5.658782 4.695885 47 H 5.834823 9.696346 11.598066 3.486759 8.845918 48 H 4.840879 7.556624 9.770925 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003260 6.466714 6.132155 26 C 6.151220 6.637881 8.276399 6.580001 4.721821 27 C 5.188899 5.691323 6.947885 5.362847 4.108233 28 C 7.339022 7.754968 9.366530 7.651560 5.968500 29 C 6.549913 6.958981 8.211052 6.628834 5.493886 30 C 7.514187 7.898429 9.341686 7.676711 6.294983 31 C 8.887420 9.217867 10.634231 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796296 7.180841 6.979218 45 H 6.339377 6.839616 8.562701 6.878881 4.850327 46 H 4.528517 5.065656 6.081797 4.610899 3.695185 47 H 8.283090 8.673880 10.361675 8.624008 6.869063 48 H 7.013770 7.379142 8.447631 6.965320 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106000 6.802412 4.128211 4.726019 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579970 4.102870 7.257717 5.179116 4.750255 26 C 9.090141 9.070487 2.508881 10.458045 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272505 10.047952 3.777796 11.631085 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389083 9.843684 4.267622 11.710036 11.220752 31 C 11.727426 11.051834 5.697013 13.031869 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173432 4.657468 4.199275 5.170900 35 H 4.579858 3.813008 4.066254 5.604466 4.979494 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546784 5.559260 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598911 7.064408 3.955764 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461508 4.629232 7.980417 5.938693 5.163161 45 H 9.233674 9.480847 2.741201 10.605510 10.828769 46 H 7.242458 6.469284 2.659850 8.498604 7.836130 47 H 11.216979 11.087228 4.657331 12.584791 12.469891 48 H 9.665549 8.670945 4.626316 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807843 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231829 7.962361 0.000000 26 C 8.910504 3.036307 11.050020 1.402751 9.138021 27 C 7.909300 3.766189 9.655551 1.402996 7.705321 28 C 9.945671 4.417375 12.136945 2.424393 9.959395 29 C 9.056416 4.950163 10.877014 2.424381 8.658311 30 C 10.014957 5.216381 12.062680 2.800119 9.744615 31 C 11.244026 6.622184 13.321773 4.229540 10.822222 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568847 3.887185 34 H 2.649697 4.450334 5.155368 5.915377 4.131559 35 H 6.296465 4.862257 5.744745 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380503 7.494789 38 H 3.677342 5.577221 5.089499 5.509241 3.140627 39 H 4.578568 7.200833 3.377343 7.303192 4.142001 40 H 4.608508 8.508619 2.163202 9.947129 5.903388 41 H 5.545266 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883916 4.799568 8.189705 3.146438 43 H 7.554094 1.081048 9.791565 2.946812 8.431133 44 H 3.131292 8.473986 5.779871 8.548406 1.081036 45 H 9.104881 2.747007 11.315086 2.163252 9.557748 46 H 7.242846 4.021117 8.730741 2.146167 6.928802 47 H 10.834964 5.085872 13.139138 3.409993 10.907903 48 H 9.348616 5.891267 11.011172 3.410030 8.717586 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683109 4.819742 6.764269 6.054506 6.927086 34 H 6.965077 6.346869 8.177147 7.655804 8.485120 35 H 6.172739 4.650593 7.109584 5.830326 6.966607 36 H 7.656129 6.331355 8.708015 7.563899 8.671660 37 H 6.517123 5.586014 7.614809 6.830787 7.755656 38 H 6.852651 5.113930 7.689445 6.183327 7.402092 39 H 8.698082 6.868172 9.566555 7.931482 9.229649 40 H 11.132536 10.166396 12.354930 11.488471 12.522098 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227371 8.454276 10.345823 9.660461 10.545992 43 H 2.935379 4.308822 4.267097 5.311026 5.297219 44 H 9.726268 8.140568 10.438732 8.973592 10.097064 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563013 4.032641 2.547379 3.469929 3.467152 39 H 10.368892 4.279433 4.505827 4.629357 3.472631 40 H 13.870785 4.519248 6.127351 4.671392 6.490544 41 H 12.856726 5.778099 6.575076 6.176299 5.531642 42 H 11.823678 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580337 5.216322 5.924737 44 H 11.079098 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848554 5.916242 7.000629 6.630356 46 H 4.602418 5.546942 4.307118 5.827732 3.809051 47 H 2.670549 8.961740 7.668952 9.029372 8.125008 48 H 2.672845 8.031243 6.531343 8.177539 6.058453 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478890 6.250607 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239776 4.198417 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084251 8.241199 3.660989 4.503365 6.693396 45 H 7.965648 6.714229 7.399023 9.219552 11.192501 46 H 5.501215 4.985429 4.180655 5.836435 9.387945 47 H 9.694053 8.522968 8.729773 10.630679 13.272382 48 H 7.810836 7.252985 6.257840 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425163 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300105 2.293875 10.228282 0.000000 46 H 8.327661 7.851354 4.769602 7.336193 4.296035 47 H 13.103417 11.190435 4.728487 11.396033 2.463269 48 H 10.347335 10.043512 6.330158 8.910795 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836428041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292819368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000000508 -0.000000364 2 9 0.000000117 -0.000000040 0.000000194 3 9 -0.000000189 0.000000869 0.000000497 4 8 -0.000000112 0.000000320 0.000000129 5 7 0.000000331 0.000000031 0.000000482 6 7 0.000000029 -0.000000238 -0.000000360 7 7 0.000000194 0.000000228 0.000000774 8 7 0.000000301 0.000000268 0.000001030 9 7 -0.000000044 -0.000000428 -0.000000639 10 6 -0.000000046 0.000000215 0.000000120 11 6 -0.000000037 -0.000000106 -0.000000215 12 6 0.000000143 -0.000000100 0.000000269 13 6 -0.000000023 0.000000328 0.000000290 14 6 -0.000000335 0.000000279 -0.000000372 15 6 -0.000000144 -0.000000230 -0.000000264 16 6 0.000000001 0.000000253 0.000000217 17 6 -0.000000188 0.000000620 0.000000244 18 6 0.000000134 -0.000000404 -0.000000333 19 6 -0.000000097 0.000000412 0.000000286 20 6 -0.000000222 0.000000808 0.000000367 21 6 0.000000345 0.000000035 0.000000770 22 6 0.000000114 -0.000000689 -0.000000556 23 6 -0.000000161 0.000000696 0.000000470 24 6 -0.000000037 -0.000000448 -0.000000504 25 6 0.000000372 0.000000185 0.000000937 26 6 -0.000000024 -0.000000726 -0.000000610 27 6 -0.000000040 -0.000000195 -0.000000288 28 6 0.000000080 -0.000000715 -0.000000613 29 6 -0.000000214 -0.000000190 -0.000000454 30 6 -0.000000087 -0.000000453 -0.000000543 31 6 0.000000037 -0.000000409 -0.000000590 32 1 -0.000000082 -0.000000095 -0.000000219 33 1 0.000000203 -0.000000199 0.000000232 34 1 0.000000238 -0.000000228 0.000000264 35 1 -0.000000325 0.000000316 -0.000000399 36 1 -0.000000357 0.000000393 -0.000000339 37 1 -0.000000343 0.000000131 -0.000000628 38 1 0.000000001 0.000000306 0.000000329 39 1 -0.000000232 0.000000708 0.000000258 40 1 0.000000010 0.000000333 0.000000355 41 1 -0.000000298 0.000001031 0.000000452 42 1 0.000000388 -0.000000137 0.000000777 43 1 0.000000211 -0.000000894 -0.000000542 44 1 0.000000257 0.000000467 0.000001117 45 1 0.000000141 -0.000000924 -0.000000668 46 1 -0.000000108 0.000000007 -0.000000288 47 1 0.000000125 -0.000000897 -0.000000723 48 1 -0.000000146 0.000000014 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 110 DE= 6.82D-12 DEPred=-1.12D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00318 0.00358 0.00546 0.00580 Eigenvalues --- 0.00872 0.01000 0.01307 0.01454 0.01516 Eigenvalues --- 0.01813 0.01872 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02425 Eigenvalues --- 0.02489 0.02509 0.02698 0.02793 0.03976 Eigenvalues --- 0.04238 0.04873 0.05093 0.05367 0.05621 Eigenvalues --- 0.05663 0.05708 0.05990 0.06441 0.06622 Eigenvalues --- 0.07299 0.07994 0.08163 0.09237 0.12491 Eigenvalues --- 0.14672 0.15344 0.15775 0.15946 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16025 0.16084 0.16161 0.16791 0.17128 Eigenvalues --- 0.17432 0.19523 0.20533 0.22012 0.22246 Eigenvalues --- 0.22682 0.22774 0.23365 0.23877 0.24083 Eigenvalues --- 0.24549 0.24629 0.24808 0.24998 0.25121 Eigenvalues --- 0.25174 0.25329 0.25842 0.26357 0.27651 Eigenvalues --- 0.27748 0.28903 0.29675 0.30764 0.31752 Eigenvalues --- 0.32948 0.33225 0.34217 0.34447 0.34457 Eigenvalues --- 0.34533 0.34713 0.34761 0.34830 0.35343 Eigenvalues --- 0.35353 0.35358 0.35461 0.35472 0.35537 Eigenvalues --- 0.35715 0.35902 0.35949 0.36079 0.36244 Eigenvalues --- 0.36959 0.41263 0.41838 0.42523 0.42821 Eigenvalues --- 0.43403 0.44687 0.44911 0.45383 0.46120 Eigenvalues --- 0.46470 0.46996 0.47163 0.47459 0.47681 Eigenvalues --- 0.48193 0.49138 0.49639 0.51469 0.52472 Eigenvalues --- 0.53241 0.53719 0.54875 0.56276 0.60633 Eigenvalues --- 0.64842 0.67598 1.26699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.68642600D-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= 1.85002584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.926352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621710 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771347 0.245913 -1.229453 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372886 8 7 0 -3.686372 3.488528 0.624271 9 7 0 8.584635 0.992329 -1.721467 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579433 -0.398391 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253791 0.657964 29 6 0 5.153741 0.318148 -1.390282 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104449 -0.247473 -3.140510 42 1 0 -3.640792 2.041830 2.216518 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321612 -1.181341 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251799 -0.321684 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089616 4.594898 5.846264 4.737955 2.188973 9 N 9.349290 12.781288 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710997 27 C 4.964232 7.993884 10.970887 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982993 46 H 4.883529 7.354174 10.030881 3.813594 5.903821 47 H 6.790836 10.838772 14.473878 8.408012 9.645205 48 H 7.106841 9.817250 12.278597 6.077091 8.032467 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732182 7.880331 9.758270 4.832391 6.767392 27 C 2.822394 6.432183 8.561852 4.835151 5.497376 28 C 4.866611 8.728563 10.688991 3.509380 7.856298 29 C 4.206440 7.441853 9.605067 3.512157 6.788260 30 C 5.059976 8.535941 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737462 1.954485 4.043846 9.561802 1.929021 39 H 5.191933 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197804 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091331 8.317827 10.046680 5.636958 7.075456 46 H 2.442588 5.653254 7.839051 5.658782 4.695862 47 H 5.834818 9.696400 11.598131 3.486759 8.845933 48 H 4.840888 7.556558 9.770855 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637909 8.276406 6.579979 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878840 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283083 8.673916 10.361686 8.623981 6.869058 48 H 7.013780 7.379101 8.447621 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064413 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909263 3.766182 9.655547 1.402996 7.705279 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056382 4.950156 10.877012 2.424381 8.658270 30 C 10.014958 5.216377 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577223 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548411 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557822 46 H 7.242772 4.021109 8.730732 2.146168 6.928716 47 H 10.835021 5.085874 13.139145 3.409993 10.907965 48 H 9.348555 5.891260 11.011168 3.410030 8.717514 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819706 6.764297 6.054475 6.927085 34 H 6.965103 6.346843 8.177168 7.655781 8.485118 35 H 6.172718 4.650623 7.109569 5.830353 6.966612 36 H 7.656109 6.331379 8.708001 7.563922 8.671664 37 H 6.517089 5.586048 7.614781 6.830817 7.755657 38 H 6.852673 5.113906 7.689465 6.183308 7.402094 39 H 8.698086 6.868168 9.566561 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454242 10.345858 9.660429 10.545993 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726314 8.140523 10.438773 8.973549 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823678 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916302 7.000673 6.630316 46 H 4.602419 5.546954 4.307047 5.827683 3.809111 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672844 8.031253 6.531292 8.177501 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965610 6.714166 7.399058 9.219556 11.192509 46 H 5.501261 4.985497 4.180602 5.836426 9.387933 47 H 9.694028 8.522925 8.729803 10.630686 13.272391 48 H 7.810875 7.253037 6.257805 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300174 2.293897 10.228358 0.000000 46 H 8.327657 7.851286 4.769586 7.336104 4.296034 47 H 13.103421 11.190490 4.728492 11.396098 2.463271 48 H 10.347335 10.043456 6.330142 8.910717 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838751856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295142676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3369 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3393 3120. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000134 -0.000000627 -0.000000376 2 9 0.000000084 -0.000000038 0.000000155 3 9 -0.000000205 0.000000874 0.000000509 4 8 -0.000000063 0.000000274 0.000000145 5 7 0.000000191 0.000000060 0.000000624 6 7 -0.000000141 -0.000000169 -0.000000370 7 7 0.000000211 0.000000211 0.000000666 8 7 0.000000379 0.000000158 0.000001064 9 7 -0.000000076 -0.000000441 -0.000000598 10 6 -0.000000015 0.000000101 0.000000094 11 6 -0.000000155 0.000000080 -0.000000214 12 6 0.000000180 -0.000000087 0.000000305 13 6 -0.000000095 0.000000343 0.000000163 14 6 -0.000000259 0.000000210 -0.000000418 15 6 0.000000066 -0.000000224 -0.000000340 16 6 -0.000000016 0.000000236 0.000000235 17 6 -0.000000172 0.000000626 0.000000330 18 6 -0.000000043 -0.000000493 -0.000000481 19 6 -0.000000024 0.000000412 0.000000370 20 6 -0.000000214 0.000000810 0.000000409 21 6 0.000000374 -0.000000021 0.000000810 22 6 0.000000125 -0.000000671 -0.000000347 23 6 -0.000000172 0.000000696 0.000000361 24 6 0.000000069 -0.000000446 -0.000000436 25 6 0.000000290 0.000000357 0.000000929 26 6 0.000000117 -0.000000678 -0.000000569 27 6 -0.000000117 -0.000000224 -0.000000441 28 6 0.000000033 -0.000000664 -0.000000648 29 6 0.000000012 -0.000000205 -0.000000403 30 6 0.000000038 -0.000000424 -0.000000559 31 6 -0.000000127 -0.000000465 -0.000000571 32 1 -0.000000056 -0.000000066 -0.000000232 33 1 0.000000231 -0.000000211 0.000000246 34 1 0.000000236 -0.000000248 0.000000241 35 1 -0.000000345 0.000000307 -0.000000368 36 1 -0.000000346 0.000000412 -0.000000315 37 1 -0.000000360 0.000000147 -0.000000608 38 1 -0.000000011 0.000000324 0.000000330 39 1 -0.000000227 0.000000697 0.000000283 40 1 -0.000000014 0.000000327 0.000000348 41 1 -0.000000315 0.000001031 0.000000448 42 1 0.000000409 -0.000000096 0.000000715 43 1 0.000000199 -0.000000897 -0.000000509 44 1 0.000000285 0.000000472 0.000001093 45 1 0.000000125 -0.000000851 -0.000000698 46 1 -0.000000138 -0.000000033 -0.000000276 47 1 0.000000083 -0.000000865 -0.000000746 48 1 -0.000000166 -0.000000020 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001093 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000029 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 111 DE= 6.37D-12 DEPred=-1.93D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00346 0.00377 0.00550 0.00584 Eigenvalues --- 0.00873 0.01004 0.01325 0.01460 0.01516 Eigenvalues --- 0.01816 0.01876 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02425 Eigenvalues --- 0.02490 0.02509 0.02708 0.02798 0.03977 Eigenvalues --- 0.04239 0.04874 0.05107 0.05311 0.05621 Eigenvalues --- 0.05661 0.05709 0.05991 0.06430 0.06537 Eigenvalues --- 0.07278 0.07994 0.08189 0.09238 0.12533 Eigenvalues --- 0.14681 0.15428 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16015 Eigenvalues --- 0.16026 0.16085 0.16164 0.16801 0.17126 Eigenvalues --- 0.17459 0.19520 0.20569 0.22027 0.22269 Eigenvalues --- 0.22699 0.22820 0.23380 0.23886 0.24107 Eigenvalues --- 0.24574 0.24657 0.24814 0.24999 0.25126 Eigenvalues --- 0.25186 0.25341 0.25844 0.26356 0.27658 Eigenvalues --- 0.27769 0.28921 0.29676 0.30778 0.31772 Eigenvalues --- 0.32978 0.33252 0.34220 0.34447 0.34459 Eigenvalues --- 0.34538 0.34716 0.34753 0.34832 0.35346 Eigenvalues --- 0.35353 0.35372 0.35461 0.35474 0.35537 Eigenvalues --- 0.35718 0.35903 0.35957 0.36076 0.36247 Eigenvalues --- 0.36983 0.41293 0.41859 0.42521 0.42827 Eigenvalues --- 0.43411 0.44728 0.44945 0.45399 0.46126 Eigenvalues --- 0.46469 0.46998 0.47201 0.47473 0.47690 Eigenvalues --- 0.48224 0.49146 0.49658 0.51497 0.52472 Eigenvalues --- 0.53242 0.53724 0.54912 0.56278 0.60663 Eigenvalues --- 0.64875 0.67618 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.79482812D-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: 0.55915 0.44085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 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-3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.078724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671837 2.621706 2 9 0 -3.554165 -0.958769 1.771967 3 9 0 -6.963783 -0.889616 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101968 1.983028 0.745702 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372878 8 7 0 -3.686370 3.488528 0.624284 9 7 0 8.584635 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906788 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187753 20 6 0 -4.761710 -0.391407 -2.121648 21 6 0 -3.218925 2.462674 1.314814 22 6 0 2.395878 -1.261430 2.404871 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398378 26 6 0 5.127242 -0.656758 1.224536 27 6 0 3.959577 -0.086111 -0.813455 28 6 0 6.326038 -0.253760 0.657974 29 6 0 5.153745 0.318115 -1.390295 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545339 -2.022942 1.050769 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144601 -1.658516 36 1 0 -1.791735 -2.677201 -1.356493 37 1 0 -0.434535 -3.527914 -0.590883 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027776 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104449 -0.247462 -3.140511 42 1 0 -3.640790 2.041826 2.216527 43 1 0 3.077526 -1.238512 3.243618 44 1 0 -2.874534 4.321617 -1.181327 45 1 0 5.129663 -1.051950 2.235725 46 1 0 3.029798 -0.028373 -1.369657 47 1 0 7.251790 -0.321629 1.220389 48 1 0 5.173437 0.698103 -2.406821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594901 5.846267 4.737956 2.188973 9 N 9.349291 12.781289 15.664391 9.398596 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468090 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703891 12.383745 6.452148 7.710981 27 C 4.964233 7.993889 10.970888 4.760770 6.592013 28 C 6.083332 9.967770 13.469716 7.361041 8.720218 29 C 6.283835 9.351900 12.177675 5.927714 7.744662 30 C 6.763165 10.262516 13.379632 7.139473 8.738383 31 C 8.188650 11.647218 14.626433 8.360956 9.972912 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893429 4.681416 7.093375 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034585 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591287 44 H 7.968119 6.088212 6.629240 4.586616 3.127186 45 H 4.444326 8.696702 12.641318 6.965186 7.982966 46 H 4.883531 7.354183 10.030883 3.813606 5.903855 47 H 6.790837 10.838767 14.473876 8.408005 9.645184 48 H 7.106842 9.817257 12.278598 6.077099 8.032494 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362142 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269163 12.831145 2.571201 17 C 5.436372 3.613945 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778789 4.599148 4.873438 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414440 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754726 4.038001 26 C 3.732184 7.880315 9.758250 4.832391 6.767388 27 C 2.822391 6.432203 8.561871 4.835151 5.497381 28 C 4.866613 8.728549 10.688974 3.509380 7.856295 29 C 4.206437 7.441871 9.605086 3.512157 6.788264 30 C 5.059975 8.535942 10.622200 2.592457 7.869071 31 C 6.455178 9.663377 11.766427 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953556 2.712288 4.211967 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045061 9.256719 2.813202 36 H 4.037640 5.454534 6.747543 11.012161 2.760225 37 H 3.260155 6.373504 7.828251 10.151661 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901785 43 H 3.356844 7.249096 8.657720 7.743190 5.761916 44 H 7.130103 2.102444 2.147869 11.945229 4.873143 45 H 4.091336 8.317799 10.046647 5.636958 7.075449 46 H 2.442582 5.653292 7.839088 5.658782 4.695873 47 H 5.834821 9.696377 11.598103 3.486759 8.845926 48 H 4.840884 7.556589 9.770888 3.491782 7.107905 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579989 4.721818 27 C 5.188902 5.691308 6.947881 5.362860 4.108236 28 C 7.339020 7.754981 9.366534 7.651550 5.968498 29 C 6.549917 6.958968 8.211049 6.628846 5.493888 30 C 7.514188 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342573 7.142231 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839642 8.562707 6.878859 4.850322 46 H 4.528524 5.065625 6.081789 4.610926 3.695189 47 H 8.283086 8.673900 10.361681 8.623993 6.869060 48 H 7.013776 7.379120 8.447625 6.965341 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446675 2.476205 9.327944 8.824138 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340705 8.603734 3.756219 10.622169 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233680 9.480850 2.741199 10.605515 10.828770 46 H 7.242450 6.469278 2.659850 8.498598 7.836126 47 H 11.216985 11.087233 4.657331 12.584796 12.469894 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962365 0.000000 26 C 8.910528 3.036308 11.050022 1.402751 9.138046 27 C 7.909281 3.766185 9.655549 1.402996 7.705299 28 C 9.945691 4.417375 12.136947 2.424393 9.959418 29 C 9.056398 4.950159 10.877013 2.424381 8.658290 30 C 10.014958 5.216378 12.062681 2.800118 9.744617 31 C 11.244027 6.622181 13.321774 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296462 4.862257 5.744742 4.853031 6.445234 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875438 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799565 8.189708 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548409 1.081036 45 H 9.104920 2.747011 11.315088 2.163252 9.557789 46 H 7.242806 4.021112 8.730736 2.146168 6.928755 47 H 10.834996 5.085873 13.139142 3.409993 10.907938 48 H 9.348584 5.891263 11.011170 3.410030 8.717548 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683129 4.819723 6.764286 6.054490 6.927086 34 H 6.965092 6.346855 8.177159 7.655792 8.485120 35 H 6.172727 4.650609 7.109576 5.830341 6.966610 36 H 7.656118 6.331368 8.708007 7.563911 8.671662 37 H 6.517104 5.586032 7.614793 6.830803 7.755656 38 H 6.852663 5.113917 7.689457 6.183317 7.402094 39 H 8.698084 6.868170 9.566558 7.931481 9.229650 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227393 8.454258 10.345843 9.660445 10.545994 43 H 2.935382 4.308815 4.267098 5.311019 5.297214 44 H 9.726294 8.140544 10.438756 8.973570 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176300 5.531639 42 H 11.823679 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580337 5.216322 5.924738 44 H 11.079100 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916275 7.000654 6.630334 46 H 4.602419 5.546948 4.307080 5.827706 3.809084 47 H 2.670549 8.961736 7.668977 9.029391 8.124993 48 H 2.672845 8.031249 6.531316 8.177518 6.058477 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499983 5.239774 4.198413 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503365 6.693394 45 H 7.965627 6.714194 7.399043 9.219554 11.192505 46 H 5.501240 4.985466 4.180626 5.836430 9.387938 47 H 9.694039 8.522943 8.729790 10.630683 13.272387 48 H 7.810857 7.253013 6.257822 7.893428 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300143 2.293888 10.228324 0.000000 46 H 8.327659 7.851317 4.769593 7.336145 4.296035 47 H 13.103419 11.190466 4.728490 11.396070 2.463270 48 H 10.347335 10.043482 6.330149 8.910754 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837574862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293965906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3393 2640. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000000570 -0.000000382 2 9 0.000000095 -0.000000037 0.000000158 3 9 -0.000000198 0.000000871 0.000000502 4 8 -0.000000083 0.000000283 0.000000124 5 7 0.000000304 -0.000000010 0.000000593 6 7 -0.000000010 -0.000000194 -0.000000316 7 7 0.000000211 0.000000227 0.000000686 8 7 0.000000402 0.000000197 0.000000980 9 7 -0.000000045 -0.000000427 -0.000000624 10 6 -0.000000011 0.000000147 0.000000119 11 6 -0.000000085 0.000000006 -0.000000198 12 6 0.000000185 -0.000000102 0.000000285 13 6 -0.000000061 0.000000336 0.000000235 14 6 -0.000000302 0.000000232 -0.000000392 15 6 -0.000000071 -0.000000239 -0.000000289 16 6 -0.000000025 0.000000234 0.000000258 17 6 -0.000000188 0.000000626 0.000000268 18 6 0.000000068 -0.000000437 -0.000000423 19 6 -0.000000049 0.000000416 0.000000326 20 6 -0.000000234 0.000000806 0.000000385 21 6 0.000000319 0.000000061 0.000000766 22 6 0.000000133 -0.000000671 -0.000000516 23 6 -0.000000161 0.000000697 0.000000420 24 6 -0.000000051 -0.000000453 -0.000000497 25 6 0.000000240 0.000000318 0.000000999 26 6 0.000000046 -0.000000699 -0.000000611 27 6 -0.000000051 -0.000000201 -0.000000351 28 6 0.000000071 -0.000000704 -0.000000613 29 6 -0.000000157 -0.000000200 -0.000000418 30 6 -0.000000063 -0.000000450 -0.000000539 31 6 -0.000000016 -0.000000428 -0.000000594 32 1 -0.000000066 -0.000000077 -0.000000229 33 1 0.000000208 -0.000000204 0.000000237 34 1 0.000000231 -0.000000238 0.000000249 35 1 -0.000000328 0.000000317 -0.000000390 36 1 -0.000000356 0.000000401 -0.000000331 37 1 -0.000000351 0.000000135 -0.000000618 38 1 -0.000000010 0.000000325 0.000000334 39 1 -0.000000218 0.000000706 0.000000266 40 1 0.000000001 0.000000331 0.000000349 41 1 -0.000000306 0.000001031 0.000000448 42 1 0.000000398 -0.000000125 0.000000759 43 1 0.000000217 -0.000000898 -0.000000506 44 1 0.000000282 0.000000451 0.000001115 45 1 0.000000138 -0.000000897 -0.000000663 46 1 -0.000000108 -0.000000009 -0.000000277 47 1 0.000000108 -0.000000884 -0.000000738 48 1 -0.000000149 0.000000001 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000414 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 0.000000014 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 112 DE= 1.82D-12 DEPred=-1.08D-11 R=-1.69D-01 Trust test=-1.69D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00324 0.00363 0.00545 0.00586 Eigenvalues --- 0.00874 0.01004 0.01324 0.01452 0.01516 Eigenvalues --- 0.01814 0.01877 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02162 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02425 Eigenvalues --- 0.02489 0.02509 0.02696 0.02798 0.03974 Eigenvalues --- 0.04232 0.04869 0.05084 0.05301 0.05612 Eigenvalues --- 0.05660 0.05707 0.05985 0.06423 0.06549 Eigenvalues --- 0.07283 0.07994 0.08193 0.09239 0.12509 Eigenvalues --- 0.14671 0.15276 0.15803 0.15946 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16082 0.16165 0.16801 0.17125 Eigenvalues --- 0.17461 0.19524 0.20525 0.22011 0.22261 Eigenvalues --- 0.22668 0.22800 0.23381 0.23876 0.24094 Eigenvalues --- 0.24539 0.24627 0.24816 0.24999 0.25118 Eigenvalues --- 0.25162 0.25335 0.25844 0.26350 0.27657 Eigenvalues --- 0.27767 0.28906 0.29667 0.30715 0.31759 Eigenvalues --- 0.32910 0.33215 0.34200 0.34447 0.34459 Eigenvalues --- 0.34533 0.34720 0.34759 0.34832 0.35336 Eigenvalues --- 0.35348 0.35354 0.35460 0.35474 0.35536 Eigenvalues --- 0.35715 0.35902 0.35941 0.36083 0.36245 Eigenvalues --- 0.36924 0.41273 0.41849 0.42526 0.42823 Eigenvalues --- 0.43402 0.44677 0.44868 0.45383 0.46109 Eigenvalues --- 0.46470 0.46997 0.47193 0.47466 0.47685 Eigenvalues --- 0.48164 0.49149 0.49657 0.51341 0.52475 Eigenvalues --- 0.53236 0.53733 0.54892 0.56276 0.60659 Eigenvalues --- 0.64842 0.67626 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.19029878D-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= 1.81639504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 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2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 -2.23421 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01386 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95723 0.00000 0.00000 0.00002 0.00002 -2.95721 D90 0.18735 0.00000 0.00000 0.00002 0.00002 0.18738 D91 0.20195 0.00000 0.00000 0.00002 0.00002 0.20197 D92 -2.93665 0.00000 0.00000 0.00002 0.00002 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.981975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621708 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889619 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827006 2.687795 -0.372885 8 7 0 -3.686370 3.488528 0.624273 9 7 0 8.584634 0.992331 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906783 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423574 -0.236797 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391412 -2.121646 21 6 0 -3.218925 2.462676 1.314806 22 6 0 2.395879 -1.261428 2.404872 23 6 0 -5.668769 -0.737683 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398389 26 6 0 5.127245 -0.656780 1.224528 27 6 0 3.959573 -0.086088 -0.813446 28 6 0 6.326041 -0.253781 0.657967 29 6 0 5.153741 0.318140 -1.390285 30 6 0 6.345015 0.238217 -0.655517 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545339 -2.022940 1.050773 33 1 0 -0.293425 1.048738 1.149655 34 1 0 -1.717344 0.385042 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434535 -3.527915 -0.590877 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104450 -0.247469 -3.140510 42 1 0 -3.640791 2.041830 2.216519 43 1 0 3.077527 -1.238508 3.243619 44 1 0 -2.874533 4.321613 -1.181339 45 1 0 5.129668 -1.051993 2.235709 46 1 0 3.029792 -0.028334 -1.369642 47 1 0 7.251796 -0.321668 1.220375 48 1 0 5.173431 0.698147 -2.406804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790866 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012349 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604724 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599001 11.068319 5.074721 6.554347 25 C 7.021854 5.085917 6.193115 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452152 7.710991 27 C 4.964232 7.993884 10.970887 4.760765 6.591998 28 C 6.083331 9.967771 13.469717 7.361044 8.720226 29 C 6.283834 9.351896 12.177674 5.927710 7.744648 30 C 6.763164 10.262515 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360956 9.972908 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034583 5.746295 4.830502 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968120 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696706 12.641319 6.965191 7.982985 46 H 4.883530 7.354176 10.030881 3.813596 5.903828 47 H 6.790837 10.838770 14.473877 8.408010 9.645198 48 H 7.106841 9.817251 12.278597 6.077092 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831144 2.571201 17 C 5.436372 3.613945 4.437412 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123170 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276192 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754721 4.038000 26 C 3.732182 7.880325 9.758263 4.832391 6.767391 27 C 2.822393 6.432186 8.561854 4.835151 5.497377 28 C 4.866612 8.728557 10.688984 3.509380 7.856297 29 C 4.206439 7.441854 9.605069 3.512157 6.788260 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455178 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162198 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045059 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260156 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043846 9.561800 1.929021 39 H 5.191933 3.529781 4.784933 11.344979 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516983 5.197803 5.490193 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886823 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873143 45 H 4.091333 8.317818 10.046670 5.636958 7.075454 46 H 2.442586 5.653261 7.839058 5.658782 4.695864 47 H 5.834819 9.696391 11.598121 3.486759 8.845930 48 H 4.840886 7.556563 9.770860 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396478 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151215 6.637905 8.276405 6.579982 4.721817 27 C 5.188904 5.691297 6.947878 5.362869 4.108237 28 C 7.339019 7.754987 9.366536 7.651546 5.968497 29 C 6.549919 6.958957 8.211046 6.628855 5.493889 30 C 7.514188 7.898427 9.341686 7.676714 6.294983 31 C 8.887422 9.217864 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339366 6.839657 8.562710 6.878846 4.850319 46 H 4.528528 5.065605 6.081783 4.610943 3.695192 47 H 8.283084 8.673910 10.361684 8.623985 6.869059 48 H 7.013779 7.379104 8.447621 6.965355 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802416 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327941 8.824137 28 C 10.272510 10.047957 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064412 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233683 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216988 11.087235 4.657331 12.584798 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910539 3.036309 11.050023 1.402751 9.138057 27 C 7.909266 3.766183 9.655547 1.402996 7.705281 28 C 9.945700 4.417375 12.136948 2.424393 9.959427 29 C 9.056384 4.950157 10.877011 2.424381 8.658272 30 C 10.014956 5.216377 12.062681 2.800118 9.744613 31 C 11.244023 6.622180 13.321774 4.229539 10.822218 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.141999 40 H 4.608504 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548408 1.081036 45 H 9.104942 2.747013 11.315089 2.163252 9.557811 46 H 7.242779 4.021110 8.730733 2.146168 6.928724 47 H 10.835012 5.085874 13.139144 3.409993 10.907955 48 H 9.348560 5.891261 11.011168 3.410030 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683139 4.819708 6.764292 6.054477 6.927083 34 H 6.965099 6.346845 8.177164 7.655782 8.485117 35 H 6.172721 4.650620 7.109571 5.830351 6.966612 36 H 7.656112 6.331377 8.708003 7.563920 8.671664 37 H 6.517094 5.586045 7.614786 6.830815 7.755658 38 H 6.852669 5.113907 7.689462 6.183308 7.402092 39 H 8.698086 6.868169 9.566560 7.931480 9.229651 40 H 11.132540 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421789 11.726096 42 H 9.227405 8.454244 10.345852 9.660431 10.545991 43 H 2.935383 4.308811 4.267098 5.311015 5.297211 44 H 9.726306 8.140526 10.438766 8.973552 10.097062 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823676 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176369 4.580339 5.216323 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916293 7.000667 6.630321 46 H 4.602419 5.546952 4.307054 5.827688 3.809104 47 H 2.670549 8.961734 7.668989 9.029400 8.124985 48 H 2.672845 8.031252 6.531296 8.177504 6.058492 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965615 6.714175 7.399053 9.219556 11.192507 46 H 5.501256 4.985490 4.180607 5.836427 9.387933 47 H 9.694031 8.522931 8.729798 10.630685 13.272390 48 H 7.810871 7.253032 6.257807 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300165 2.293895 10.228347 0.000000 46 H 8.327657 7.851293 4.769588 7.336112 4.296035 47 H 13.103421 11.190482 4.728491 11.396088 2.463271 48 H 10.347335 10.043461 6.330144 8.910723 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838933770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295324639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000000607 -0.000000352 2 9 0.000000086 -0.000000040 0.000000161 3 9 -0.000000210 0.000000871 0.000000506 4 8 -0.000000067 0.000000280 0.000000143 5 7 0.000000193 0.000000060 0.000000625 6 7 -0.000000098 -0.000000180 -0.000000357 7 7 0.000000219 0.000000200 0.000000672 8 7 0.000000380 0.000000154 0.000001052 9 7 -0.000000111 -0.000000438 -0.000000578 10 6 -0.000000014 0.000000113 0.000000085 11 6 -0.000000155 0.000000043 -0.000000212 12 6 0.000000191 -0.000000078 0.000000307 13 6 -0.000000095 0.000000336 0.000000170 14 6 -0.000000280 0.000000222 -0.000000409 15 6 0.000000063 -0.000000212 -0.000000348 16 6 0.000000001 0.000000240 0.000000222 17 6 -0.000000168 0.000000621 0.000000332 18 6 -0.000000065 -0.000000480 -0.000000475 19 6 -0.000000030 0.000000411 0.000000369 20 6 -0.000000202 0.000000813 0.000000400 21 6 0.000000375 -0.000000005 0.000000802 22 6 0.000000136 -0.000000672 -0.000000387 23 6 -0.000000174 0.000000699 0.000000369 24 6 0.000000055 -0.000000454 -0.000000414 25 6 0.000000279 0.000000362 0.000000945 26 6 0.000000096 -0.000000687 -0.000000585 27 6 -0.000000135 -0.000000223 -0.000000407 28 6 0.000000027 -0.000000705 -0.000000565 29 6 -0.000000092 -0.000000188 -0.000000463 30 6 -0.000000040 -0.000000450 -0.000000494 31 6 0.000000086 -0.000000419 -0.000000677 32 1 -0.000000061 -0.000000070 -0.000000233 33 1 0.000000216 -0.000000212 0.000000245 34 1 0.000000237 -0.000000243 0.000000244 35 1 -0.000000338 0.000000311 -0.000000377 36 1 -0.000000346 0.000000409 -0.000000320 37 1 -0.000000356 0.000000140 -0.000000609 38 1 -0.000000014 0.000000316 0.000000331 39 1 -0.000000233 0.000000698 0.000000281 40 1 -0.000000017 0.000000326 0.000000350 41 1 -0.000000314 0.000001031 0.000000448 42 1 0.000000412 -0.000000103 0.000000719 43 1 0.000000199 -0.000000901 -0.000000512 44 1 0.000000286 0.000000470 0.000001092 45 1 0.000000125 -0.000000856 -0.000000695 46 1 -0.000000132 -0.000000034 -0.000000284 47 1 0.000000104 -0.000000858 -0.000000745 48 1 -0.000000148 -0.000000013 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001092 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 113 DE= 7.73D-12 DEPred=-1.98D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00340 0.00365 0.00546 0.00586 Eigenvalues --- 0.00872 0.01004 0.01338 0.01459 0.01516 Eigenvalues --- 0.01814 0.01878 0.01905 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02425 Eigenvalues --- 0.02492 0.02508 0.02701 0.02797 0.03975 Eigenvalues --- 0.04232 0.04870 0.05093 0.05351 0.05612 Eigenvalues --- 0.05662 0.05709 0.05985 0.06420 0.06542 Eigenvalues --- 0.07310 0.07993 0.08195 0.09239 0.12522 Eigenvalues --- 0.14681 0.15355 0.15810 0.15947 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16164 0.16805 0.17127 Eigenvalues --- 0.17466 0.19522 0.20552 0.22029 0.22276 Eigenvalues --- 0.22694 0.22835 0.23383 0.23889 0.24100 Eigenvalues --- 0.24558 0.24646 0.24815 0.24999 0.25123 Eigenvalues --- 0.25177 0.25337 0.25844 0.26347 0.27659 Eigenvalues --- 0.27781 0.28925 0.29667 0.30714 0.31763 Eigenvalues --- 0.32941 0.33226 0.34205 0.34448 0.34459 Eigenvalues --- 0.34535 0.34721 0.34759 0.34832 0.35343 Eigenvalues --- 0.35350 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35903 0.35942 0.36078 0.36245 Eigenvalues --- 0.36949 0.41268 0.41850 0.42515 0.42825 Eigenvalues --- 0.43440 0.44723 0.44924 0.45391 0.46095 Eigenvalues --- 0.46472 0.47004 0.47210 0.47478 0.47686 Eigenvalues --- 0.48188 0.49161 0.49659 0.51371 0.52470 Eigenvalues --- 0.53242 0.53739 0.54899 0.56281 0.60659 Eigenvalues --- 0.64844 0.67664 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.34979855D-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= 1.47564851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 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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 0.000033 0.000004 NO Predicted change in Energy=-1.100006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671846 2.621701 2 9 0 -3.554166 -0.958776 1.771964 3 9 0 -6.963783 -0.889609 -1.441935 4 8 0 -0.771346 0.245920 -1.229450 5 7 0 -2.101968 1.983026 0.745710 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827008 2.687797 -0.372868 8 7 0 -3.686369 3.488527 0.624298 9 7 0 8.584636 0.992321 -1.721475 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349060 0.787608 1.042884 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548621 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423573 -0.236785 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391398 -2.121649 21 6 0 -3.218924 2.462671 1.314825 22 6 0 2.395877 -1.261436 2.404869 23 6 0 -5.668769 -0.737675 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127236 -0.656720 1.224549 27 6 0 3.959582 -0.086148 -0.813469 28 6 0 6.326032 -0.253724 0.657986 29 6 0 5.153750 0.318077 -1.390310 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243931 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293426 1.048732 1.149663 34 1 0 -1.717346 0.385030 1.985323 35 1 0 -0.124128 -2.144597 -1.658522 36 1 0 -1.791734 -2.677196 -1.356502 37 1 0 -0.434536 -3.527912 -0.590893 38 1 0 -0.965736 1.199989 -1.302736 39 1 0 -2.690566 0.027786 -2.526458 40 1 0 -5.988686 -1.203350 0.958381 41 1 0 -5.104449 -0.247448 -3.140512 42 1 0 -3.640788 2.041820 2.216536 43 1 0 3.077524 -1.238524 3.243617 44 1 0 -2.874534 4.321621 -1.181311 45 1 0 5.129654 -1.051880 2.235750 46 1 0 3.029808 -0.028437 -1.369680 47 1 0 7.251780 -0.321564 1.220411 48 1 0 5.173447 0.698036 -2.406847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790866 7 N 5.881578 4.569560 6.350369 2.794802 1.350379 8 N 7.089615 4.594902 5.846267 4.737957 2.188973 9 N 9.349293 12.781291 15.664390 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394037 3.813388 12 C 3.595797 2.905841 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155614 6.402101 2.813290 4.995241 15 C 1.751118 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021853 5.085918 6.193115 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452142 7.710962 27 C 4.964235 7.993894 10.970890 4.760776 6.592033 28 C 6.083332 9.967766 13.469715 7.361035 8.720203 29 C 6.283836 9.351905 12.177676 5.927719 7.744681 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360955 9.972915 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681415 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034588 5.746301 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084875 6.591287 44 H 7.968119 6.088212 6.629238 4.586617 3.127187 45 H 4.444326 8.696694 12.641317 6.965177 7.982933 46 H 4.883533 7.354194 10.030887 3.813621 5.903895 47 H 6.790837 10.838760 14.473873 8.407997 9.645158 48 H 7.106844 9.817266 12.278600 6.077108 8.032526 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556885 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860036 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919994 7.772185 4.748264 23 C 7.356620 5.202484 4.986717 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754730 4.038002 26 C 3.732187 7.880295 9.758227 4.832391 6.767382 27 C 2.822387 6.432226 8.561894 4.835152 5.497387 28 C 4.866614 8.728533 10.688955 3.509380 7.856290 29 C 4.206434 7.441892 9.605108 3.512157 6.788269 30 C 5.059975 8.535944 10.622201 2.592457 7.869071 31 C 6.455177 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142093 33 H 2.953555 2.712289 4.211967 9.330949 2.162198 34 H 3.973510 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045063 9.256715 2.813203 36 H 4.037640 5.454533 6.747544 11.012157 2.760224 37 H 3.260157 6.373504 7.828252 10.151658 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529779 4.784937 11.344977 2.702396 40 H 7.569075 5.850881 5.236983 14.979462 4.725561 41 H 7.516984 5.197801 5.490196 13.818166 4.710258 42 H 6.364526 3.226779 2.151805 12.886830 3.901786 43 H 3.356844 7.249097 8.657719 7.743195 5.761916 44 H 7.130102 2.102444 2.147869 11.945233 4.873144 45 H 4.091342 8.317765 10.046607 5.636957 7.075441 46 H 2.442575 5.653337 7.839133 5.658783 4.695885 47 H 5.834823 9.696350 11.598071 3.486759 8.845919 48 H 4.840879 7.556626 9.770927 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070397 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151220 6.637883 8.276399 6.580000 4.721820 27 C 5.188899 5.691324 6.947885 5.362846 4.108233 28 C 7.339022 7.754970 9.366531 7.651559 5.968500 29 C 6.549913 6.958982 8.211052 6.628833 5.493886 30 C 7.514187 7.898431 9.341686 7.676710 6.294983 31 C 8.887421 9.217869 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339376 6.839618 8.562702 6.878880 4.850327 46 H 4.528517 5.065656 6.081798 4.610899 3.695185 47 H 8.283090 8.673882 10.361676 8.624007 6.869063 48 H 7.013770 7.379143 8.447631 6.965320 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257718 5.179115 4.750254 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272506 10.047952 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220752 31 C 11.727427 11.051835 5.697014 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579859 3.813008 4.066254 5.604466 4.979494 36 H 3.405854 2.965027 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064409 3.955764 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629230 7.980418 5.938691 5.163159 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216980 11.087229 4.657332 12.584792 12.469891 48 H 9.665550 8.670946 4.626316 10.889435 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231827 7.962364 0.000000 26 C 8.910507 3.036307 11.050020 1.402751 9.138024 27 C 7.909301 3.766188 9.655551 1.402996 7.705323 28 C 9.945674 4.417375 12.136945 2.424393 9.959399 29 C 9.056418 4.950163 10.877014 2.424381 8.658313 30 C 10.014960 5.216381 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321773 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887185 34 H 2.649697 4.450334 5.155368 5.915378 4.131559 35 H 6.296464 4.862257 5.744745 4.853030 6.445236 36 H 5.965827 5.804169 4.341033 6.371066 6.410206 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200833 3.377343 7.303192 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883916 4.799568 8.189706 3.146438 43 H 7.554094 1.081048 9.791565 2.946812 8.431134 44 H 3.131292 8.473987 5.779869 8.548408 1.081036 45 H 9.104884 2.747007 11.315086 2.163252 9.557752 46 H 7.242847 4.021116 8.730741 2.146167 6.928803 47 H 10.834967 5.085872 13.139138 3.409993 10.907908 48 H 9.348618 5.891267 11.011172 3.410030 8.717588 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683111 4.819742 6.764272 6.054507 6.927088 34 H 6.965079 6.346869 8.177149 7.655805 8.485122 35 H 6.172738 4.650592 7.109583 5.830325 6.966606 36 H 7.656128 6.331355 8.708014 7.563898 8.671659 37 H 6.517122 5.586014 7.614807 6.830786 7.755655 38 H 6.852652 5.113931 7.689447 6.183329 7.402094 39 H 8.698082 6.868172 9.566555 7.931482 9.229649 40 H 11.132536 10.166397 12.354930 11.488471 12.522099 41 H 11.131425 9.359370 12.045104 10.421788 11.726094 42 H 9.227373 8.454277 10.345826 9.660463 10.545995 43 H 2.935379 4.308821 4.267098 5.311026 5.297219 44 H 9.726272 8.140570 10.438736 8.973594 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255809 4.713275 0.000000 36 H 9.946404 2.506726 4.733743 4.533272 1.776454 37 H 9.063128 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472631 40 H 13.870786 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531642 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580337 5.216321 5.924737 44 H 11.079103 6.855832 4.775706 5.182992 7.043042 45 H 4.584757 6.848553 5.916244 7.000630 6.630354 46 H 4.602419 5.546942 4.307118 5.827733 3.809051 47 H 2.670549 8.961740 7.668954 9.029374 8.125006 48 H 2.672845 8.031244 6.531344 8.177539 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634552 2.417974 0.000000 40 H 5.014510 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239776 4.198417 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503364 6.693394 45 H 7.965647 6.714227 7.399025 9.219552 11.192501 46 H 5.501214 4.985429 4.180656 5.836435 9.387945 47 H 9.694052 8.522966 8.729775 10.630679 13.272383 48 H 7.810836 7.252985 6.257842 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448613 4.162932 9.269423 0.000000 45 H 11.588276 9.300108 2.293876 10.228286 0.000000 46 H 8.327661 7.851354 4.769601 7.336194 4.296035 47 H 13.103417 11.190438 4.728487 11.396038 2.463270 48 H 10.347335 10.043514 6.330157 8.910797 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836320050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292711311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 337. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2553 210. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000000509 -0.000000355 2 9 0.000000122 -0.000000038 0.000000197 3 9 -0.000000182 0.000000870 0.000000492 4 8 -0.000000138 0.000000317 0.000000136 5 7 0.000000304 0.000000019 0.000000490 6 7 -0.000000051 -0.000000260 -0.000000325 7 7 0.000000204 0.000000220 0.000000757 8 7 0.000000335 0.000000263 0.000001051 9 7 -0.000000040 -0.000000460 -0.000000661 10 6 -0.000000034 0.000000242 0.000000093 11 6 -0.000000007 -0.000000126 -0.000000167 12 6 0.000000156 -0.000000113 0.000000259 13 6 -0.000000032 0.000000316 0.000000357 14 6 -0.000000337 0.000000282 -0.000000364 15 6 -0.000000145 -0.000000214 -0.000000341 16 6 0.000000017 0.000000261 0.000000185 17 6 -0.000000195 0.000000623 0.000000225 18 6 0.000000187 -0.000000386 -0.000000323 19 6 -0.000000109 0.000000414 0.000000264 20 6 -0.000000213 0.000000808 0.000000350 21 6 0.000000313 0.000000065 0.000000754 22 6 0.000000102 -0.000000699 -0.000000556 23 6 -0.000000178 0.000000686 0.000000518 24 6 -0.000000016 -0.000000447 -0.000000525 25 6 0.000000364 0.000000176 0.000000943 26 6 -0.000000031 -0.000000711 -0.000000639 27 6 0.000000010 -0.000000183 -0.000000277 28 6 0.000000092 -0.000000686 -0.000000698 29 6 -0.000000157 -0.000000201 -0.000000422 30 6 -0.000000099 -0.000000479 -0.000000566 31 6 -0.000000072 -0.000000382 -0.000000496 32 1 -0.000000079 -0.000000088 -0.000000220 33 1 0.000000208 -0.000000192 0.000000236 34 1 0.000000236 -0.000000225 0.000000258 35 1 -0.000000330 0.000000312 -0.000000397 36 1 -0.000000359 0.000000386 -0.000000346 37 1 -0.000000343 0.000000130 -0.000000636 38 1 0.000000014 0.000000317 0.000000328 39 1 -0.000000228 0.000000715 0.000000251 40 1 0.000000019 0.000000335 0.000000352 41 1 -0.000000299 0.000001032 0.000000447 42 1 0.000000391 -0.000000149 0.000000771 43 1 0.000000224 -0.000000893 -0.000000530 44 1 0.000000257 0.000000462 0.000001122 45 1 0.000000144 -0.000000927 -0.000000649 46 1 -0.000000107 0.000000010 -0.000000293 47 1 0.000000111 -0.000000898 -0.000000725 48 1 -0.000000146 0.000000006 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 114 DE= -3.14D-11 DEPred=-1.10D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.65669741D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.797190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671829 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372886 8 7 0 -3.686372 3.488528 0.624271 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398390 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086081 -0.813443 28 6 0 6.326043 -0.253790 0.657965 29 6 0 5.153741 0.318146 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104449 -0.247472 -3.140511 42 1 0 -3.640793 2.041830 2.216518 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874535 4.321612 -1.181340 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029791 -0.028322 -1.369638 47 1 0 7.251799 -0.321682 1.220370 48 1 0 5.173430 0.698158 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569559 6.350372 2.794802 1.350379 8 N 7.089616 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970887 4.760765 6.591997 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351896 12.177674 5.927710 7.744647 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647218 14.626435 8.360957 9.972911 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591288 44 H 7.968119 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982993 46 H 4.883529 7.354175 10.030881 3.813595 5.903823 47 H 6.790836 10.838772 14.473878 8.408012 9.645205 48 H 7.106841 9.817251 12.278597 6.077092 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873435 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880331 9.758269 4.832391 6.767392 27 C 2.822394 6.432184 8.561853 4.835151 5.497377 28 C 4.866611 8.728563 10.688991 3.509380 7.856298 29 C 4.206440 7.441854 9.605069 3.512157 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737462 1.954485 4.043846 9.561802 1.929021 39 H 5.191933 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886827 3.901784 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091331 8.317826 10.046679 5.636959 7.075455 46 H 2.442588 5.653256 7.839053 5.658782 4.695863 47 H 5.834818 9.696399 11.598130 3.486759 8.845933 48 H 4.840888 7.556560 9.770857 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362871 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958957 8.211046 6.628856 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878841 4.850318 46 H 4.528530 5.065601 6.081782 4.610948 3.695193 47 H 8.283084 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379102 8.447621 6.965358 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824137 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909264 3.766182 9.655547 1.402996 7.705280 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056383 4.950157 10.877012 2.424381 8.658272 30 C 10.014959 5.216377 12.062682 2.800118 9.744616 31 C 11.244027 6.622180 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410205 37 H 6.875438 4.703480 5.955918 5.380499 7.494787 38 H 3.677340 5.577222 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779870 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242774 4.021109 8.730732 2.146168 6.928718 47 H 10.835021 5.085874 13.139145 3.409993 10.907964 48 H 9.348557 5.891260 11.011168 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819707 6.764297 6.054476 6.927086 34 H 6.965103 6.346844 8.177168 7.655782 8.485119 35 H 6.172719 4.650622 7.109569 5.830353 6.966612 36 H 7.656109 6.331379 8.708001 7.563922 8.671664 37 H 6.517089 5.586048 7.614782 6.830816 7.755657 38 H 6.852673 5.113907 7.689465 6.183308 7.402094 39 H 8.698086 6.868168 9.566561 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454243 10.345858 9.660431 10.545994 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726313 8.140524 10.438773 8.973551 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916301 7.000673 6.630317 46 H 4.602419 5.546954 4.307049 5.827685 3.809110 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672845 8.031253 6.531294 8.177502 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714167 7.399057 9.219556 11.192509 46 H 5.501261 4.985496 4.180603 5.836426 9.387933 47 H 9.694028 8.522925 8.729803 10.630686 13.272391 48 H 7.810875 7.253036 6.257806 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300173 2.293897 10.228356 0.000000 46 H 8.327657 7.851288 4.769587 7.336105 4.296034 47 H 13.103421 11.190490 4.728492 11.396098 2.463271 48 H 10.347335 10.043458 6.330142 8.910719 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838569382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294960208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2952 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000131 -0.000000629 -0.000000362 2 9 0.000000085 -0.000000039 0.000000167 3 9 -0.000000208 0.000000873 0.000000511 4 8 -0.000000054 0.000000264 0.000000146 5 7 0.000000165 0.000000039 0.000000652 6 7 -0.000000130 -0.000000165 -0.000000363 7 7 0.000000239 0.000000230 0.000000650 8 7 0.000000395 0.000000122 0.000001060 9 7 -0.000000104 -0.000000416 -0.000000568 10 6 -0.000000016 0.000000091 0.000000091 11 6 -0.000000162 0.000000082 -0.000000226 12 6 0.000000184 -0.000000096 0.000000298 13 6 -0.000000093 0.000000348 0.000000142 14 6 -0.000000261 0.000000209 -0.000000421 15 6 0.000000099 -0.000000212 -0.000000345 16 6 -0.000000013 0.000000235 0.000000235 17 6 -0.000000178 0.000000624 0.000000330 18 6 -0.000000084 -0.000000501 -0.000000501 19 6 -0.000000031 0.000000411 0.000000374 20 6 -0.000000208 0.000000810 0.000000416 21 6 0.000000373 0.000000013 0.000000813 22 6 0.000000132 -0.000000668 -0.000000345 23 6 -0.000000165 0.000000701 0.000000343 24 6 0.000000070 -0.000000453 -0.000000409 25 6 0.000000259 0.000000376 0.000000934 26 6 0.000000116 -0.000000684 -0.000000563 27 6 -0.000000153 -0.000000233 -0.000000440 28 6 0.000000019 -0.000000694 -0.000000563 29 6 -0.000000052 -0.000000192 -0.000000453 30 6 0.000000015 -0.000000411 -0.000000515 31 6 0.000000021 -0.000000479 -0.000000675 32 1 -0.000000060 -0.000000068 -0.000000228 33 1 0.000000236 -0.000000209 0.000000247 34 1 0.000000234 -0.000000249 0.000000244 35 1 -0.000000345 0.000000308 -0.000000367 36 1 -0.000000345 0.000000412 -0.000000314 37 1 -0.000000360 0.000000146 -0.000000607 38 1 -0.000000016 0.000000329 0.000000330 39 1 -0.000000230 0.000000696 0.000000288 40 1 -0.000000017 0.000000325 0.000000351 41 1 -0.000000314 0.000001030 0.000000451 42 1 0.000000415 -0.000000094 0.000000709 43 1 0.000000197 -0.000000898 -0.000000509 44 1 0.000000289 0.000000470 0.000001091 45 1 0.000000126 -0.000000849 -0.000000705 46 1 -0.000000139 -0.000000034 -0.000000279 47 1 0.000000096 -0.000000861 -0.000000748 48 1 -0.000000158 -0.000000011 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001091 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 DE= 1.18D-11 DEPred=-1.80D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.91306908D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.234169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963783 -0.889612 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983027 0.745708 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372871 8 7 0 -3.686369 3.488528 0.624295 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934682 0.187750 20 6 0 -4.761709 -0.391401 -2.121649 21 6 0 -3.218924 2.462672 1.314822 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398368 26 6 0 5.127238 -0.656732 1.224545 27 6 0 3.959581 -0.086137 -0.813465 28 6 0 6.326034 -0.253735 0.657983 29 6 0 5.153749 0.318088 -1.390305 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293427 1.048733 1.149662 34 1 0 -1.717346 0.385032 1.985323 35 1 0 -0.124128 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356499 37 1 0 -0.434535 -3.527912 -0.590891 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203349 0.958382 41 1 0 -5.104448 -0.247453 -3.140512 42 1 0 -3.640789 2.041822 2.216534 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874535 4.321620 -1.181315 45 1 0 5.129656 -1.051901 2.235742 46 1 0 3.029805 -0.028418 -1.369673 47 1 0 7.251784 -0.321584 1.220404 48 1 0 5.173444 0.698056 -2.406839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437481 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594902 5.846268 4.737957 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554348 25 C 7.021852 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452144 7.710968 27 C 4.964234 7.993893 10.970889 4.760775 6.592028 28 C 6.083332 9.967768 13.469715 7.361037 8.720208 29 C 6.283836 9.351904 12.177676 5.927718 7.744676 30 C 6.763166 10.262517 13.379632 7.139473 8.738385 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034587 5.746301 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982943 46 H 4.883532 7.354191 10.030886 3.813617 5.903884 47 H 6.790837 10.838763 14.473874 8.408000 9.645167 48 H 7.106844 9.817264 12.278600 6.077105 8.032517 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720269 14.123172 3.861225 20 C 6.778790 4.599147 4.873439 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919994 7.772185 4.748264 23 C 7.356620 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732186 7.880302 9.758235 4.832391 6.767384 27 C 2.822388 6.432219 8.561888 4.835152 5.497386 28 C 4.866614 8.728539 10.688961 3.509380 7.856292 29 C 4.206435 7.441887 9.605102 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663380 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330949 2.162198 34 H 3.973511 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850881 5.236983 14.979463 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886830 3.901786 43 H 3.356844 7.249095 8.657717 7.743194 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317776 10.046620 5.636957 7.075443 46 H 2.442577 5.653324 7.839120 5.658783 4.695882 47 H 5.834822 9.696359 11.598081 3.486759 8.845922 48 H 4.840881 7.556616 9.770916 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637888 8.276400 6.579996 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339022 7.754974 9.366532 7.651556 5.968499 29 C 6.549914 6.958978 8.211052 6.628837 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839626 8.562703 6.878873 4.850325 46 H 4.528520 5.065647 6.081795 4.610907 3.695187 47 H 8.283089 8.673888 10.361678 8.624002 6.869062 48 H 7.013772 7.379137 8.447630 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272507 10.047953 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064409 3.955763 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242456 6.469282 2.659850 8.498603 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469892 48 H 9.665548 8.670945 4.626317 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910513 3.036307 11.050021 1.402751 9.138031 27 C 7.909296 3.766187 9.655550 1.402996 7.705317 28 C 9.945679 4.417375 12.136946 2.424393 9.959406 29 C 9.056413 4.950162 10.877014 2.424381 8.658307 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244030 6.622183 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568849 3.887185 34 H 2.649697 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955920 5.380501 7.494788 38 H 3.677342 5.577220 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883916 4.799568 8.189707 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548409 1.081036 45 H 9.104895 2.747008 11.315087 2.163252 9.557764 46 H 7.242835 4.021115 8.730739 2.146168 6.928789 47 H 10.834977 5.085873 13.139140 3.409993 10.907918 48 H 9.348609 5.891266 11.011172 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683117 4.819737 6.764277 6.054503 6.927088 34 H 6.965083 6.346866 8.177152 7.655801 8.485122 35 H 6.172735 4.650598 7.109581 5.830330 6.966607 36 H 7.656124 6.331359 8.708012 7.563902 8.671660 37 H 6.517116 5.586019 7.614802 6.830791 7.755655 38 H 6.852656 5.113927 7.689451 6.183326 7.402094 39 H 8.698083 6.868171 9.566556 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227379 8.454272 10.345832 9.660458 10.545995 43 H 2.935380 4.308819 4.267098 5.311024 5.297217 44 H 9.726279 8.140563 10.438743 8.973588 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870787 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632349 5.176369 4.580336 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916254 7.000638 6.630348 46 H 4.602419 5.546944 4.307107 5.827725 3.809061 47 H 2.670549 8.961739 7.668962 9.029379 8.125002 48 H 2.672845 8.031245 6.531336 8.177534 6.058460 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198416 43 H 6.851317 5.681491 6.554663 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965641 6.714217 7.399030 9.219553 11.192502 46 H 5.501223 4.985440 4.180647 5.836434 9.387943 47 H 9.694048 8.522958 8.729780 10.630680 13.272385 48 H 7.810843 7.252993 6.257836 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300118 2.293880 10.228298 0.000000 46 H 8.327660 7.851344 4.769599 7.336180 4.296035 47 H 13.103418 11.190447 4.728488 11.396049 2.463270 48 H 10.347335 10.043505 6.330155 8.910785 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836388121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292779329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1331 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 2.71D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000089 -0.000000520 -0.000000388 2 9 0.000000105 -0.000000035 0.000000158 3 9 -0.000000202 0.000000868 0.000000493 4 8 -0.000000110 0.000000313 0.000000115 5 7 0.000000363 0.000000007 0.000000532 6 7 0.000000032 -0.000000221 -0.000000307 7 7 0.000000173 0.000000207 0.000000745 8 7 0.000000352 0.000000266 0.000000973 9 7 -0.000000023 -0.000000450 -0.000000659 10 6 -0.000000028 0.000000194 0.000000135 11 6 -0.000000040 -0.000000060 -0.000000194 12 6 0.000000172 -0.000000089 0.000000277 13 6 -0.000000046 0.000000321 0.000000291 14 6 -0.000000334 0.000000251 -0.000000373 15 6 -0.000000163 -0.000000249 -0.000000265 16 6 -0.000000010 0.000000241 0.000000246 17 6 -0.000000175 0.000000625 0.000000251 18 6 0.000000147 -0.000000395 -0.000000348 19 6 -0.000000069 0.000000417 0.000000296 20 6 -0.000000244 0.000000805 0.000000358 21 6 0.000000336 0.000000031 0.000000745 22 6 0.000000129 -0.000000689 -0.000000590 23 6 -0.000000154 0.000000695 0.000000480 24 6 -0.000000072 -0.000000451 -0.000000536 25 6 0.000000311 0.000000249 0.000000989 26 6 0.000000028 -0.000000700 -0.000000641 27 6 0.000000013 -0.000000174 -0.000000316 28 6 0.000000089 -0.000000684 -0.000000711 29 6 -0.000000139 -0.000000207 -0.000000377 30 6 -0.000000087 -0.000000475 -0.000000564 31 6 -0.000000118 -0.000000405 -0.000000495 32 1 -0.000000072 -0.000000086 -0.000000225 33 1 0.000000188 -0.000000202 0.000000231 34 1 0.000000233 -0.000000229 0.000000251 35 1 -0.000000320 0.000000321 -0.000000403 36 1 -0.000000360 0.000000392 -0.000000342 37 1 -0.000000345 0.000000128 -0.000000628 38 1 0.000000001 0.000000311 0.000000332 39 1 -0.000000218 0.000000712 0.000000254 40 1 0.000000012 0.000000334 0.000000349 41 1 -0.000000302 0.000001032 0.000000444 42 1 0.000000382 -0.000000139 0.000000786 43 1 0.000000225 -0.000000898 -0.000000520 44 1 0.000000265 0.000000455 0.000001123 45 1 0.000000139 -0.000000924 -0.000000639 46 1 -0.000000100 0.000000002 -0.000000282 47 1 0.000000099 -0.000000895 -0.000000730 48 1 -0.000000152 -0.000000002 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001123 RMS 0.000000416 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 0.000000033 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= 5.91D-12 DEPred=-1.23D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.07436149D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 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-0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.302566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621710 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686372 3.488528 0.624270 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314804 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398391 26 6 0 5.127247 -0.656789 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253791 0.657964 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640793 2.041830 2.216517 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874534 4.321612 -1.181342 45 1 0 5.129671 -1.052009 2.235703 46 1 0 3.029790 -0.028319 -1.369636 47 1 0 7.251799 -0.321685 1.220370 48 1 0 5.173429 0.698161 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710997 27 C 4.964232 7.993884 10.970887 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626435 8.360957 9.972911 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982994 46 H 4.883529 7.354174 10.030881 3.813594 5.903821 47 H 6.790837 10.838773 14.473878 8.408012 9.645206 48 H 7.106841 9.817250 12.278597 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119676 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732181 7.880331 9.758270 4.832391 6.767392 27 C 2.822394 6.432183 8.561851 4.835151 5.497376 28 C 4.866611 8.728563 10.688991 3.509380 7.856299 29 C 4.206440 7.441852 9.605067 3.512157 6.788260 30 C 5.059976 8.535940 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954485 4.043845 9.561802 1.929021 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516983 5.197804 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761916 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091331 8.317827 10.046681 5.636959 7.075456 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696399 11.598131 3.486759 8.845933 48 H 4.840888 7.556557 9.770855 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637909 8.276406 6.579979 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878840 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283083 8.673916 10.361686 8.623981 6.869058 48 H 7.013780 7.379101 8.447621 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064414 3.955756 5.098706 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910546 3.036309 11.050024 1.402751 9.138064 27 C 7.909263 3.766182 9.655547 1.402996 7.705278 28 C 9.945707 4.417375 12.136949 2.424392 9.959434 29 C 9.056382 4.950156 10.877012 2.424381 8.658270 30 C 10.014958 5.216377 12.062682 2.800118 9.744615 31 C 11.244026 6.622180 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799561 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104952 2.747014 11.315090 2.163251 9.557822 46 H 7.242772 4.021109 8.730732 2.146168 6.928715 47 H 10.835021 5.085874 13.139145 3.409993 10.907965 48 H 9.348555 5.891260 11.011168 3.410030 8.717513 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819706 6.764298 6.054475 6.927085 34 H 6.965103 6.346843 8.177168 7.655781 8.485118 35 H 6.172718 4.650623 7.109569 5.830353 6.966612 36 H 7.656109 6.331380 8.708001 7.563922 8.671664 37 H 6.517089 5.586049 7.614781 6.830817 7.755657 38 H 6.852673 5.113906 7.689465 6.183307 7.402094 39 H 8.698086 6.868168 9.566561 7.931480 9.229652 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227411 8.454242 10.345858 9.660429 10.545993 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726313 8.140522 10.438773 8.973549 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531637 42 H 11.823678 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916302 7.000674 6.630316 46 H 4.602419 5.546954 4.307047 5.827683 3.809111 47 H 2.670549 8.961733 7.668996 9.029405 8.124982 48 H 2.672845 8.031253 6.531292 8.177501 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714166 7.399058 9.219556 11.192509 46 H 5.501262 4.985498 4.180601 5.836426 9.387932 47 H 9.694028 8.522924 8.729803 10.630686 13.272391 48 H 7.810876 7.253037 6.257804 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300174 2.293897 10.228357 0.000000 46 H 8.327657 7.851286 4.769586 7.336103 4.296035 47 H 13.103421 11.190491 4.728492 11.396098 2.463271 48 H 10.347335 10.043456 6.330142 8.910716 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838802450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295193258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000637 -0.000000368 2 9 0.000000087 -0.000000042 0.000000177 3 9 -0.000000200 0.000000874 0.000000514 4 8 -0.000000057 0.000000264 0.000000149 5 7 0.000000143 0.000000060 0.000000640 6 7 -0.000000154 -0.000000176 -0.000000378 7 7 0.000000255 0.000000239 0.000000640 8 7 0.000000405 0.000000114 0.000001084 9 7 -0.000000103 -0.000000418 -0.000000569 10 6 -0.000000007 0.000000085 0.000000082 11 6 -0.000000164 0.000000082 -0.000000223 12 6 0.000000192 -0.000000099 0.000000303 13 6 -0.000000090 0.000000352 0.000000134 14 6 -0.000000260 0.000000210 -0.000000421 15 6 0.000000106 -0.000000198 -0.000000346 16 6 -0.000000014 0.000000238 0.000000230 17 6 -0.000000182 0.000000623 0.000000328 18 6 -0.000000086 -0.000000506 -0.000000502 19 6 -0.000000037 0.000000410 0.000000371 20 6 -0.000000204 0.000000809 0.000000422 21 6 0.000000356 0.000000009 0.000000831 22 6 0.000000126 -0.000000664 -0.000000316 23 6 -0.000000170 0.000000701 0.000000335 24 6 0.000000094 -0.000000450 -0.000000406 25 6 0.000000263 0.000000359 0.000000924 26 6 0.000000103 -0.000000688 -0.000000558 27 6 -0.000000159 -0.000000235 -0.000000439 28 6 0.000000014 -0.000000700 -0.000000557 29 6 -0.000000050 -0.000000187 -0.000000457 30 6 0.000000032 -0.000000405 -0.000000532 31 6 0.000000013 -0.000000478 -0.000000668 32 1 -0.000000059 -0.000000067 -0.000000229 33 1 0.000000233 -0.000000208 0.000000247 34 1 0.000000232 -0.000000250 0.000000245 35 1 -0.000000346 0.000000307 -0.000000365 36 1 -0.000000343 0.000000413 -0.000000312 37 1 -0.000000361 0.000000149 -0.000000607 38 1 -0.000000016 0.000000329 0.000000330 39 1 -0.000000233 0.000000694 0.000000291 40 1 -0.000000019 0.000000325 0.000000352 41 1 -0.000000314 0.000001030 0.000000454 42 1 0.000000419 -0.000000091 0.000000702 43 1 0.000000194 -0.000000897 -0.000000511 44 1 0.000000290 0.000000473 0.000001086 45 1 0.000000125 -0.000000846 -0.000000713 46 1 -0.000000141 -0.000000034 -0.000000279 47 1 0.000000102 -0.000000862 -0.000000744 48 1 -0.000000159 -0.000000011 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001086 RMS 0.000000415 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 0.000000033 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= -6.82D-12 DEPred=-1.30D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.92829370D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -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 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.172614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554166 -0.958773 1.771965 3 9 0 -6.963783 -0.889612 -1.441934 4 8 0 -0.771346 0.245918 -1.229450 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488528 0.624294 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218924 2.462672 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398369 26 6 0 5.127238 -0.656735 1.224544 27 6 0 3.959580 -0.086133 -0.813463 28 6 0 6.326035 -0.253738 0.657982 29 6 0 5.153749 0.318092 -1.390304 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653812 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385032 1.985322 35 1 0 -0.124128 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590890 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027782 -2.526459 40 1 0 -5.988686 -1.203349 0.958382 41 1 0 -5.104449 -0.247454 -3.140512 42 1 0 -3.640789 2.041822 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321620 -1.181316 45 1 0 5.129657 -1.051907 2.235740 46 1 0 3.029804 -0.028412 -1.369671 47 1 0 7.251785 -0.321590 1.220403 48 1 0 5.173443 0.698062 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554348 25 C 7.021852 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993892 10.970889 4.760774 6.592026 28 C 6.083332 9.967768 13.469715 7.361038 8.720209 29 C 6.283836 9.351904 12.177676 5.927717 7.744674 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034587 5.746301 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965180 7.982946 46 H 4.883532 7.354190 10.030886 3.813616 5.903880 47 H 6.790837 10.838763 14.473874 8.408001 9.645169 48 H 7.106844 9.817263 12.278600 6.077105 8.032514 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778790 4.599147 4.873439 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672722 8.631297 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732186 7.880303 9.758236 4.832391 6.767385 27 C 2.822388 6.432217 8.561886 4.835152 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206435 7.441885 9.605100 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850881 5.236983 14.979463 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317779 10.046623 5.636957 7.075444 46 H 2.442578 5.653321 7.839116 5.658783 4.695880 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556613 9.770913 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958977 8.211051 6.628838 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839628 8.562704 6.878871 4.850325 46 H 4.528520 5.065645 6.081794 4.610909 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869062 48 H 7.013772 7.379135 8.447629 6.965328 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064409 3.955763 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665548 8.670945 4.626317 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962365 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909294 3.766187 9.655550 1.402996 7.705314 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056411 4.950161 10.877014 2.424381 8.658305 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649697 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377343 7.303193 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242831 4.021115 8.730739 2.146168 6.928785 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348605 5.891266 11.011172 3.410030 8.717574 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819735 6.764278 6.054501 6.927088 34 H 6.965084 6.346864 8.177153 7.655800 8.485121 35 H 6.172734 4.650599 7.109580 5.830332 6.966608 36 H 7.656124 6.331360 8.708011 7.563904 8.671660 37 H 6.517114 5.586021 7.614801 6.830792 7.755655 38 H 6.852657 5.113926 7.689451 6.183325 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354932 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227381 8.454270 10.345833 9.660456 10.545995 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726281 8.140561 10.438745 8.973586 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580336 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916257 7.000639 6.630346 46 H 4.602419 5.546945 4.307104 5.827723 3.809064 47 H 2.670549 8.961738 7.668964 9.029381 8.125001 48 H 2.672845 8.031246 6.531334 8.177532 6.058462 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198416 43 H 6.851317 5.681491 6.554663 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965639 6.714214 7.399032 9.219553 11.192503 46 H 5.501225 4.985443 4.180645 5.836433 9.387943 47 H 9.694047 8.522957 8.729781 10.630681 13.272385 48 H 7.810844 7.252995 6.257834 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300121 2.293881 10.228301 0.000000 46 H 8.327660 7.851340 4.769598 7.336176 4.296035 47 H 13.103418 11.190449 4.728488 11.396051 2.463270 48 H 10.347335 10.043502 6.330154 8.910781 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836459906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292851098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3666 241. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000079 -0.000000509 -0.000000384 2 9 0.000000102 -0.000000034 0.000000151 3 9 -0.000000208 0.000000868 0.000000492 4 8 -0.000000106 0.000000314 0.000000113 5 7 0.000000376 -0.000000009 0.000000539 6 7 0.000000043 -0.000000208 -0.000000301 7 7 0.000000156 0.000000191 0.000000752 8 7 0.000000342 0.000000269 0.000000949 9 7 -0.000000028 -0.000000452 -0.000000656 10 6 -0.000000031 0.000000194 0.000000139 11 6 -0.000000044 -0.000000055 -0.000000196 12 6 0.000000167 -0.000000082 0.000000278 13 6 -0.000000053 0.000000320 0.000000289 14 6 -0.000000332 0.000000246 -0.000000375 15 6 -0.000000158 -0.000000265 -0.000000265 16 6 -0.000000008 0.000000240 0.000000250 17 6 -0.000000172 0.000000626 0.000000257 18 6 0.000000138 -0.000000392 -0.000000351 19 6 -0.000000062 0.000000417 0.000000301 20 6 -0.000000244 0.000000805 0.000000356 21 6 0.000000356 0.000000030 0.000000738 22 6 0.000000137 -0.000000698 -0.000000599 23 6 -0.000000152 0.000000695 0.000000479 24 6 -0.000000084 -0.000000452 -0.000000533 25 6 0.000000308 0.000000276 0.000001000 26 6 0.000000042 -0.000000698 -0.000000639 27 6 0.000000012 -0.000000172 -0.000000326 28 6 0.000000092 -0.000000678 -0.000000717 29 6 -0.000000132 -0.000000210 -0.000000374 30 6 -0.000000091 -0.000000479 -0.000000555 31 6 -0.000000112 -0.000000402 -0.000000500 32 1 -0.000000072 -0.000000084 -0.000000224 33 1 0.000000192 -0.000000203 0.000000231 34 1 0.000000234 -0.000000230 0.000000249 35 1 -0.000000320 0.000000321 -0.000000403 36 1 -0.000000360 0.000000393 -0.000000342 37 1 -0.000000345 0.000000127 -0.000000627 38 1 0.000000001 0.000000311 0.000000332 39 1 -0.000000218 0.000000712 0.000000253 40 1 0.000000012 0.000000333 0.000000349 41 1 -0.000000303 0.000001032 0.000000442 42 1 0.000000381 -0.000000140 0.000000789 43 1 0.000000226 -0.000000899 -0.000000519 44 1 0.000000265 0.000000453 0.000001125 45 1 0.000000137 -0.000000925 -0.000000636 46 1 -0.000000101 0.000000001 -0.000000282 47 1 0.000000094 -0.000000894 -0.000000732 48 1 -0.000000153 -0.000000002 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000416 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 0.000000033 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -3.18D-12 DEPred=-1.17D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.95389158D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95720 D90 0.18733 0.00000 0.00000 0.00005 0.00005 0.18738 D91 0.20193 0.00000 0.00000 0.00005 0.00005 0.20198 D92 -2.93667 0.00000 0.00000 0.00005 0.00005 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 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 0.000030 0.000004 NO Predicted change in Energy=-1.164351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621710 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889622 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488528 0.624270 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314804 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129733 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398391 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253790 0.657964 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527915 -0.590874 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640793 2.041830 2.216517 43 1 0 3.077528 -1.238503 3.243619 44 1 0 -2.874534 4.321612 -1.181342 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029790 -0.028319 -1.369636 47 1 0 7.251799 -0.321684 1.220370 48 1 0 5.173429 0.698161 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350372 2.794801 1.350379 8 N 7.089617 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970887 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351896 12.177674 5.927710 7.744645 30 C 6.763164 10.262515 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982993 46 H 4.883529 7.354174 10.030881 3.813594 5.903820 47 H 6.790837 10.838772 14.473878 8.408012 9.645205 48 H 7.106841 9.817250 12.278597 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822394 6.432182 8.561851 4.835151 5.497376 28 C 4.866611 8.728562 10.688991 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788260 30 C 5.059976 8.535940 10.622199 2.592457 7.869071 31 C 6.455178 9.663373 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529781 4.784933 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516983 5.197804 5.490192 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945226 4.873142 45 H 4.091331 8.317826 10.046680 5.636959 7.075456 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696399 11.598130 3.486759 8.845933 48 H 4.840888 7.556557 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980401 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878841 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283083 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379100 8.447620 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721977 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909262 3.766182 9.655547 1.402996 7.705277 28 C 9.945706 4.417375 12.136949 2.424392 9.959433 29 C 9.056381 4.950156 10.877011 2.424381 8.658269 30 C 10.014957 5.216377 12.062682 2.800118 9.744615 31 C 11.244025 6.622180 13.321775 4.229539 10.822220 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799561 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557821 46 H 7.242771 4.021109 8.730732 2.146168 6.928715 47 H 10.835021 5.085874 13.139145 3.409993 10.907964 48 H 9.348554 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819705 6.764297 6.054475 6.927084 34 H 6.965102 6.346843 8.177167 7.655780 8.485118 35 H 6.172718 4.650623 7.109569 5.830354 6.966612 36 H 7.656109 6.331380 8.708001 7.563922 8.671664 37 H 6.517089 5.586049 7.614782 6.830818 7.755658 38 H 6.852673 5.113905 7.689465 6.183307 7.402093 39 H 8.698086 6.868168 9.566561 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227411 8.454242 10.345858 9.660429 10.545993 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726313 8.140522 10.438772 8.973548 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531637 42 H 11.823678 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079097 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916301 7.000673 6.630316 46 H 4.602419 5.546954 4.307047 5.827683 3.809112 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672844 8.031253 6.531292 8.177500 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714166 7.399057 9.219557 11.192509 46 H 5.501262 4.985498 4.180601 5.836426 9.387932 47 H 9.694028 8.522925 8.729803 10.630686 13.272391 48 H 7.810876 7.253038 6.257804 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300174 2.293897 10.228357 0.000000 46 H 8.327657 7.851286 4.769586 7.336102 4.296035 47 H 13.103421 11.190490 4.728492 11.396097 2.463271 48 H 10.347335 10.043456 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838902634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295293443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2434 926. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000151 -0.000000653 -0.000000374 2 9 0.000000089 -0.000000043 0.000000183 3 9 -0.000000196 0.000000874 0.000000514 4 8 -0.000000063 0.000000263 0.000000149 5 7 0.000000130 0.000000071 0.000000634 6 7 -0.000000159 -0.000000190 -0.000000382 7 7 0.000000274 0.000000253 0.000000639 8 7 0.000000417 0.000000116 0.000001106 9 7 -0.000000096 -0.000000417 -0.000000574 10 6 -0.000000003 0.000000085 0.000000078 11 6 -0.000000161 0.000000077 -0.000000221 12 6 0.000000194 -0.000000101 0.000000303 13 6 -0.000000084 0.000000354 0.000000134 14 6 -0.000000261 0.000000215 -0.000000418 15 6 0.000000100 -0.000000180 -0.000000344 16 6 -0.000000015 0.000000240 0.000000227 17 6 -0.000000184 0.000000622 0.000000325 18 6 -0.000000080 -0.000000509 -0.000000501 19 6 -0.000000042 0.000000410 0.000000368 20 6 -0.000000203 0.000000810 0.000000423 21 6 0.000000340 0.000000008 0.000000834 22 6 0.000000120 -0.000000652 -0.000000309 23 6 -0.000000171 0.000000702 0.000000334 24 6 0.000000103 -0.000000449 -0.000000409 25 6 0.000000256 0.000000334 0.000000910 26 6 0.000000096 -0.000000689 -0.000000559 27 6 -0.000000157 -0.000000236 -0.000000434 28 6 0.000000012 -0.000000703 -0.000000556 29 6 -0.000000053 -0.000000186 -0.000000456 30 6 0.000000034 -0.000000404 -0.000000538 31 6 0.000000002 -0.000000478 -0.000000660 32 1 -0.000000059 -0.000000068 -0.000000230 33 1 0.000000231 -0.000000207 0.000000246 34 1 0.000000231 -0.000000248 0.000000246 35 1 -0.000000347 0.000000307 -0.000000366 36 1 -0.000000343 0.000000413 -0.000000313 37 1 -0.000000361 0.000000149 -0.000000608 38 1 -0.000000017 0.000000328 0.000000330 39 1 -0.000000233 0.000000694 0.000000291 40 1 -0.000000018 0.000000325 0.000000352 41 1 -0.000000313 0.000001030 0.000000455 42 1 0.000000420 -0.000000090 0.000000700 43 1 0.000000194 -0.000000896 -0.000000512 44 1 0.000000291 0.000000474 0.000001086 45 1 0.000000126 -0.000000846 -0.000000715 46 1 -0.000000140 -0.000000034 -0.000000278 47 1 0.000000104 -0.000000862 -0.000000742 48 1 -0.000000159 -0.000000012 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000415 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 0.000000033 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.14D-11 DEPred=-1.16D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.93158996D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.125204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554166 -0.958773 1.771965 3 9 0 -6.963783 -0.889612 -1.441934 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488528 0.624293 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218924 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398370 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253739 0.657981 29 6 0 5.153748 0.318093 -1.390304 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149661 34 1 0 -1.717346 0.385033 1.985322 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027781 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104449 -0.247455 -3.140512 42 1 0 -3.640789 2.041823 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321620 -1.181317 45 1 0 5.129657 -1.051909 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698064 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021852 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993892 10.970889 4.760774 6.592025 28 C 6.083332 9.967768 13.469715 7.361038 8.720210 29 C 6.283836 9.351903 12.177675 5.927717 7.744674 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968119 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982947 46 H 4.883532 7.354190 10.030886 3.813615 5.903879 47 H 6.790837 10.838763 14.473874 8.408001 9.645170 48 H 7.106844 9.817263 12.278599 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873440 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672722 8.631297 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822388 6.432217 8.561885 4.835152 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441884 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317780 10.046624 5.636957 7.075444 46 H 2.442578 5.653319 7.839115 5.658783 4.695880 47 H 5.834822 9.696362 11.598085 3.486759 8.845923 48 H 4.840881 7.556611 9.770911 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339374 6.839628 8.562704 6.878871 4.850325 46 H 4.528520 5.065644 6.081794 4.610910 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064409 3.955763 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216982 11.087230 4.657331 12.584794 12.469893 48 H 9.665548 8.670945 4.626317 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962365 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909293 3.766187 9.655550 1.402996 7.705314 28 C 9.945681 4.417375 12.136946 2.424393 9.959408 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649697 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377343 7.303193 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545267 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557768 46 H 7.242830 4.021115 8.730739 2.146168 6.928784 47 H 10.834980 5.085873 13.139140 3.409993 10.907921 48 H 9.348604 5.891266 11.011172 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819735 6.764278 6.054500 6.927088 34 H 6.965084 6.346864 8.177153 7.655799 8.485121 35 H 6.172733 4.650600 7.109580 5.830332 6.966608 36 H 7.656123 6.331360 8.708011 7.563904 8.671660 37 H 6.517114 5.586021 7.614801 6.830793 7.755655 38 H 6.852657 5.113925 7.689452 6.183324 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354932 11.488470 12.522099 41 H 11.131426 9.359369 12.045104 10.421789 11.726094 42 H 9.227381 8.454269 10.345833 9.660455 10.545994 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726282 8.140560 10.438746 8.973585 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580336 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916258 7.000640 6.630346 46 H 4.602419 5.546945 4.307103 5.827722 3.809065 47 H 2.670549 8.961738 7.668964 9.029381 8.125001 48 H 2.672845 8.031246 6.531333 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198416 43 H 6.851317 5.681491 6.554663 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965638 6.714213 7.399033 9.219553 11.192503 46 H 5.501225 4.985445 4.180644 5.836433 9.387942 47 H 9.694046 8.522956 8.729782 10.630681 13.272385 48 H 7.810845 7.252996 6.257834 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300122 2.293881 10.228303 0.000000 46 H 8.327660 7.851339 4.769598 7.336174 4.296035 47 H 13.103418 11.190450 4.728488 11.396052 2.463270 48 H 10.347335 10.043501 6.330154 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836422218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292813411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2233 2103. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000073 -0.000000488 -0.000000378 2 9 0.000000102 -0.000000033 0.000000146 3 9 -0.000000210 0.000000868 0.000000491 4 8 -0.000000100 0.000000316 0.000000114 5 7 0.000000385 -0.000000015 0.000000544 6 7 0.000000043 -0.000000193 -0.000000299 7 7 0.000000138 0.000000174 0.000000747 8 7 0.000000326 0.000000260 0.000000930 9 7 -0.000000036 -0.000000454 -0.000000652 10 6 -0.000000036 0.000000195 0.000000141 11 6 -0.000000045 -0.000000053 -0.000000198 12 6 0.000000166 -0.000000082 0.000000278 13 6 -0.000000058 0.000000318 0.000000293 14 6 -0.000000333 0.000000243 -0.000000377 15 6 -0.000000150 -0.000000287 -0.000000268 16 6 -0.000000007 0.000000239 0.000000251 17 6 -0.000000171 0.000000626 0.000000258 18 6 0.000000132 -0.000000388 -0.000000351 19 6 -0.000000060 0.000000417 0.000000302 20 6 -0.000000245 0.000000805 0.000000355 21 6 0.000000370 0.000000034 0.000000739 22 6 0.000000141 -0.000000715 -0.000000602 23 6 -0.000000150 0.000000695 0.000000481 24 6 -0.000000087 -0.000000452 -0.000000528 25 6 0.000000323 0.000000301 0.000001017 26 6 0.000000047 -0.000000698 -0.000000638 27 6 0.000000009 -0.000000171 -0.000000329 28 6 0.000000092 -0.000000677 -0.000000717 29 6 -0.000000129 -0.000000211 -0.000000376 30 6 -0.000000093 -0.000000480 -0.000000550 31 6 -0.000000100 -0.000000399 -0.000000507 32 1 -0.000000074 -0.000000083 -0.000000222 33 1 0.000000194 -0.000000204 0.000000232 34 1 0.000000235 -0.000000232 0.000000249 35 1 -0.000000320 0.000000321 -0.000000402 36 1 -0.000000360 0.000000392 -0.000000342 37 1 -0.000000345 0.000000127 -0.000000627 38 1 0.000000002 0.000000312 0.000000333 39 1 -0.000000219 0.000000712 0.000000253 40 1 0.000000012 0.000000334 0.000000348 41 1 -0.000000303 0.000001032 0.000000441 42 1 0.000000380 -0.000000140 0.000000790 43 1 0.000000227 -0.000000900 -0.000000519 44 1 0.000000264 0.000000452 0.000001125 45 1 0.000000136 -0.000000925 -0.000000635 46 1 -0.000000103 0.000000000 -0.000000283 47 1 0.000000093 -0.000000894 -0.000000733 48 1 -0.000000153 -0.000000002 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -4.41D-11 DEPred=-1.13D-11 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.96875458D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.113499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488528 0.624270 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314804 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398391 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253790 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238216 -0.655516 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124131 -2.144606 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640792 2.041830 2.216517 43 1 0 3.077528 -1.238504 3.243619 44 1 0 -2.874533 4.321612 -1.181342 45 1 0 5.129670 -1.052008 2.235703 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251799 -0.321683 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350372 2.794801 1.350379 8 N 7.089617 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970887 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720230 29 C 6.283833 9.351895 12.177674 5.927710 7.744645 30 C 6.763164 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982992 46 H 4.883529 7.354174 10.030881 3.813594 5.903821 47 H 6.790837 10.838772 14.473878 8.408012 9.645204 48 H 7.106841 9.817250 12.278597 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822394 6.432182 8.561851 4.835151 5.497376 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330943 2.162198 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529781 4.784933 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979461 4.725561 41 H 7.516983 5.197804 5.490192 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945225 4.873142 45 H 4.091331 8.317826 10.046680 5.636958 7.075455 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696398 11.598129 3.486759 8.845932 48 H 4.840888 7.556557 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339018 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379100 8.447620 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750254 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598905 7.064413 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138063 27 C 7.909262 3.766182 9.655547 1.402996 7.705277 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056381 4.950157 10.877011 2.424381 8.658269 30 C 10.014957 5.216377 12.062681 2.800118 9.744614 31 C 11.244025 6.622180 13.321775 4.229539 10.822220 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799561 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548409 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557820 46 H 7.242771 4.021109 8.730732 2.146168 6.928715 47 H 10.835020 5.085874 13.139145 3.409993 10.907963 48 H 9.348554 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819705 6.764297 6.054474 6.927084 34 H 6.965102 6.346843 8.177167 7.655780 8.485118 35 H 6.172719 4.650623 7.109570 5.830353 6.966612 36 H 7.656109 6.331380 8.708001 7.563922 8.671664 37 H 6.517089 5.586049 7.614782 6.830818 7.755658 38 H 6.852672 5.113905 7.689465 6.183307 7.402093 39 H 8.698086 6.868168 9.566561 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454241 10.345857 9.660429 10.545993 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726312 8.140522 10.438772 8.973548 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531637 42 H 11.823677 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916301 7.000673 6.630317 46 H 4.602419 5.546954 4.307047 5.827683 3.809111 47 H 2.670549 8.961733 7.668994 9.029405 8.124982 48 H 2.672845 8.031253 6.531292 8.177500 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714167 7.399057 9.219557 11.192508 46 H 5.501262 4.985498 4.180601 5.836426 9.387932 47 H 9.694028 8.522925 8.729802 10.630686 13.272391 48 H 7.810875 7.253038 6.257804 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300173 2.293897 10.228356 0.000000 46 H 8.327657 7.851286 4.769587 7.336102 4.296035 47 H 13.103421 11.190489 4.728492 11.396097 2.463271 48 H 10.347335 10.043456 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839029356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295420163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000158 -0.000000680 -0.000000379 2 9 0.000000088 -0.000000044 0.000000188 3 9 -0.000000195 0.000000874 0.000000515 4 8 -0.000000071 0.000000260 0.000000148 5 7 0.000000121 0.000000073 0.000000631 6 7 -0.000000158 -0.000000209 -0.000000384 7 7 0.000000295 0.000000274 0.000000652 8 7 0.000000438 0.000000132 0.000001129 9 7 -0.000000091 -0.000000416 -0.000000577 10 6 -0.000000000 0.000000085 0.000000077 11 6 -0.000000159 0.000000073 -0.000000219 12 6 0.000000193 -0.000000101 0.000000302 13 6 -0.000000078 0.000000355 0.000000130 14 6 -0.000000261 0.000000218 -0.000000415 15 6 0.000000092 -0.000000152 -0.000000341 16 6 -0.000000014 0.000000241 0.000000224 17 6 -0.000000183 0.000000622 0.000000325 18 6 -0.000000074 -0.000000515 -0.000000501 19 6 -0.000000045 0.000000410 0.000000367 20 6 -0.000000202 0.000000810 0.000000423 21 6 0.000000327 0.000000002 0.000000828 22 6 0.000000114 -0.000000631 -0.000000306 23 6 -0.000000171 0.000000702 0.000000334 24 6 0.000000106 -0.000000451 -0.000000413 25 6 0.000000234 0.000000303 0.000000888 26 6 0.000000093 -0.000000688 -0.000000561 27 6 -0.000000155 -0.000000236 -0.000000432 28 6 0.000000011 -0.000000704 -0.000000556 29 6 -0.000000056 -0.000000185 -0.000000454 30 6 0.000000034 -0.000000403 -0.000000541 31 6 -0.000000006 -0.000000480 -0.000000655 32 1 -0.000000057 -0.000000070 -0.000000231 33 1 0.000000229 -0.000000206 0.000000246 34 1 0.000000231 -0.000000246 0.000000247 35 1 -0.000000346 0.000000307 -0.000000366 36 1 -0.000000342 0.000000413 -0.000000313 37 1 -0.000000361 0.000000150 -0.000000608 38 1 -0.000000017 0.000000328 0.000000329 39 1 -0.000000232 0.000000695 0.000000291 40 1 -0.000000018 0.000000325 0.000000353 41 1 -0.000000312 0.000001030 0.000000456 42 1 0.000000420 -0.000000090 0.000000699 43 1 0.000000194 -0.000000894 -0.000000511 44 1 0.000000292 0.000000475 0.000001086 45 1 0.000000126 -0.000000846 -0.000000715 46 1 -0.000000138 -0.000000034 -0.000000278 47 1 0.000000105 -0.000000863 -0.000000741 48 1 -0.000000159 -0.000000012 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.41D-11 DEPred=-1.11D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.03749632D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 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=-1.106501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554166 -0.958773 1.771965 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488528 0.624293 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218924 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398370 26 6 0 5.127238 -0.656737 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318093 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149661 34 1 0 -1.717346 0.385033 1.985322 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027781 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104448 -0.247455 -3.140512 42 1 0 -3.640789 2.041823 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321619 -1.181317 45 1 0 5.129657 -1.051910 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698065 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383744 6.452145 7.710970 27 C 4.964234 7.993892 10.970889 4.760774 6.592025 28 C 6.083332 9.967768 13.469715 7.361038 8.720210 29 C 6.283836 9.351903 12.177675 5.927717 7.744673 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761692 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084875 6.591286 44 H 7.968119 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982947 46 H 4.883532 7.354189 10.030885 3.813615 5.903878 47 H 6.790837 10.838763 14.473875 8.408001 9.645170 48 H 7.106844 9.817262 12.278599 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873440 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672722 8.631297 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432216 8.561885 4.835152 5.497385 28 C 4.866614 8.728541 10.688963 3.509380 7.856292 29 C 4.206436 7.441884 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091339 8.317780 10.046624 5.636957 7.075444 46 H 2.442578 5.653319 7.839114 5.658783 4.695880 47 H 5.834822 9.696362 11.598085 3.486759 8.845923 48 H 4.840881 7.556611 9.770911 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065643 6.081794 4.610910 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179114 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064410 3.955763 5.098713 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087230 4.657331 12.584794 12.469893 48 H 9.665547 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231827 7.962365 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138034 27 C 7.909293 3.766187 9.655550 1.402996 7.705313 28 C 9.945681 4.417375 12.136946 2.424393 9.959408 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649697 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578569 7.200832 3.377343 7.303193 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545267 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557769 46 H 7.242830 4.021114 8.730739 2.146168 6.928783 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348604 5.891266 11.011172 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683119 4.819734 6.764278 6.054500 6.927088 34 H 6.965084 6.346863 8.177153 7.655799 8.485121 35 H 6.172733 4.650600 7.109580 5.830332 6.966608 36 H 7.656123 6.331361 8.708011 7.563904 8.671660 37 H 6.517114 5.586022 7.614801 6.830793 7.755655 38 H 6.852658 5.113925 7.689452 6.183324 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132538 10.166395 12.354932 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227381 8.454269 10.345833 9.660455 10.545994 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726282 8.140560 10.438746 8.973585 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916258 7.000640 6.630346 46 H 4.602419 5.546945 4.307102 5.827721 3.809065 47 H 2.670549 8.961738 7.668964 9.029381 8.125001 48 H 2.672845 8.031246 6.531332 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250605 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239777 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965638 6.714213 7.399033 9.219553 11.192503 46 H 5.501226 4.985445 4.180643 5.836433 9.387942 47 H 9.694046 8.522956 8.729782 10.630681 13.272385 48 H 7.810845 7.252997 6.257834 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300123 2.293881 10.228303 0.000000 46 H 8.327660 7.851339 4.769598 7.336174 4.296035 47 H 13.103418 11.190450 4.728488 11.396053 2.463270 48 H 10.347335 10.043501 6.330154 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836278650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292669853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3592 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000064 -0.000000452 -0.000000373 2 9 0.000000104 -0.000000033 0.000000141 3 9 -0.000000211 0.000000868 0.000000491 4 8 -0.000000089 0.000000320 0.000000116 5 7 0.000000392 -0.000000013 0.000000547 6 7 0.000000038 -0.000000171 -0.000000297 7 7 0.000000115 0.000000149 0.000000725 8 7 0.000000300 0.000000235 0.000000904 9 7 -0.000000041 -0.000000455 -0.000000649 10 6 -0.000000040 0.000000196 0.000000142 11 6 -0.000000045 -0.000000051 -0.000000200 12 6 0.000000167 -0.000000086 0.000000279 13 6 -0.000000064 0.000000317 0.000000299 14 6 -0.000000334 0.000000241 -0.000000380 15 6 -0.000000142 -0.000000320 -0.000000272 16 6 -0.000000008 0.000000238 0.000000254 17 6 -0.000000173 0.000000626 0.000000256 18 6 0.000000127 -0.000000379 -0.000000349 19 6 -0.000000058 0.000000417 0.000000302 20 6 -0.000000247 0.000000805 0.000000354 21 6 0.000000383 0.000000043 0.000000750 22 6 0.000000148 -0.000000742 -0.000000605 23 6 -0.000000150 0.000000694 0.000000483 24 6 -0.000000088 -0.000000449 -0.000000525 25 6 0.000000356 0.000000337 0.000001046 26 6 0.000000048 -0.000000699 -0.000000636 27 6 0.000000006 -0.000000171 -0.000000330 28 6 0.000000092 -0.000000676 -0.000000716 29 6 -0.000000127 -0.000000212 -0.000000379 30 6 -0.000000093 -0.000000481 -0.000000548 31 6 -0.000000091 -0.000000396 -0.000000511 32 1 -0.000000076 -0.000000081 -0.000000221 33 1 0.000000195 -0.000000205 0.000000231 34 1 0.000000236 -0.000000234 0.000000248 35 1 -0.000000320 0.000000321 -0.000000402 36 1 -0.000000360 0.000000392 -0.000000343 37 1 -0.000000345 0.000000127 -0.000000627 38 1 0.000000003 0.000000313 0.000000335 39 1 -0.000000220 0.000000711 0.000000252 40 1 0.000000012 0.000000334 0.000000348 41 1 -0.000000304 0.000001033 0.000000440 42 1 0.000000380 -0.000000140 0.000000791 43 1 0.000000228 -0.000000903 -0.000000520 44 1 0.000000262 0.000000451 0.000001124 45 1 0.000000136 -0.000000925 -0.000000635 46 1 -0.000000104 0.000000000 -0.000000284 47 1 0.000000093 -0.000000894 -0.000000733 48 1 -0.000000153 -0.000000002 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001124 RMS 0.000000416 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 0.000000034 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -4.55D-11 DEPred=-1.11D-11 R= 4.11D+00 Trust test= 4.11D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.17183077D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.111922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554164 -0.958763 1.771970 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488528 0.624270 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218926 2.462677 1.314804 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398391 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124131 -2.144606 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988684 -1.203344 0.958390 41 1 0 -5.104450 -0.247472 -3.140510 42 1 0 -3.640792 2.041830 2.216517 43 1 0 3.077528 -1.238504 3.243619 44 1 0 -2.874533 4.321612 -1.181342 45 1 0 5.129670 -1.052007 2.235704 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251799 -0.321682 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881577 4.569559 6.350372 2.794801 1.350379 8 N 7.089616 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710995 27 C 4.964232 7.993883 10.970887 4.760764 6.591994 28 C 6.083331 9.967772 13.469718 7.361045 8.720230 29 C 6.283833 9.351895 12.177674 5.927709 7.744645 30 C 6.763164 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626434 8.360956 9.972909 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982992 46 H 4.883529 7.354174 10.030881 3.813594 5.903821 47 H 6.790837 10.838772 14.473878 8.408012 9.645204 48 H 7.106841 9.817250 12.278597 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613945 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822394 6.432182 8.561850 4.835151 5.497376 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162198 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529781 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516983 5.197803 5.490192 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945225 4.873143 45 H 4.091331 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696398 11.598129 3.486759 8.845932 48 H 4.840887 7.556557 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637908 8.276406 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958955 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379100 8.447620 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802416 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750254 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909262 3.766182 9.655547 1.402996 7.705277 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056381 4.950157 10.877011 2.424381 8.658269 30 C 10.014957 5.216377 12.062681 2.800118 9.744614 31 C 11.244024 6.622180 13.321775 4.229539 10.822219 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089499 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799561 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548409 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242771 4.021109 8.730732 2.146168 6.928715 47 H 10.835019 5.085874 13.139145 3.409993 10.907963 48 H 9.348554 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819705 6.764296 6.054474 6.927084 34 H 6.965102 6.346843 8.177167 7.655780 8.485118 35 H 6.172719 4.650623 7.109570 5.830353 6.966612 36 H 7.656110 6.331380 8.708001 7.563922 8.671664 37 H 6.517090 5.586049 7.614782 6.830818 7.755658 38 H 6.852672 5.113905 7.689464 6.183306 7.402093 39 H 8.698086 6.868168 9.566561 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454241 10.345857 9.660429 10.545992 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726312 8.140522 10.438771 8.973548 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823677 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916300 7.000673 6.630317 46 H 4.602419 5.546954 4.307047 5.827683 3.809111 47 H 2.670549 8.961733 7.668994 9.029404 8.124982 48 H 2.672845 8.031253 6.531292 8.177500 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478887 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714167 7.399057 9.219557 11.192508 46 H 5.501262 4.985497 4.180601 5.836426 9.387932 47 H 9.694029 8.522926 8.729802 10.630686 13.272391 48 H 7.810875 7.253038 6.257804 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300173 2.293897 10.228355 0.000000 46 H 8.327657 7.851286 4.769587 7.336102 4.296035 47 H 13.103422 11.190489 4.728492 11.396096 2.463271 48 H 10.347335 10.043456 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839256330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295647124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3666 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3426 3150. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000169 -0.000000726 -0.000000385 2 9 0.000000086 -0.000000044 0.000000195 3 9 -0.000000194 0.000000874 0.000000515 4 8 -0.000000087 0.000000255 0.000000146 5 7 0.000000114 0.000000069 0.000000629 6 7 -0.000000152 -0.000000238 -0.000000387 7 7 0.000000323 0.000000307 0.000000683 8 7 0.000000473 0.000000169 0.000001162 9 7 -0.000000088 -0.000000415 -0.000000578 10 6 0.000000002 0.000000084 0.000000077 11 6 -0.000000158 0.000000069 -0.000000219 12 6 0.000000190 -0.000000095 0.000000300 13 6 -0.000000070 0.000000356 0.000000122 14 6 -0.000000260 0.000000221 -0.000000411 15 6 0.000000082 -0.000000109 -0.000000337 16 6 -0.000000012 0.000000242 0.000000219 17 6 -0.000000180 0.000000622 0.000000329 18 6 -0.000000069 -0.000000526 -0.000000504 19 6 -0.000000047 0.000000409 0.000000367 20 6 -0.000000200 0.000000810 0.000000423 21 6 0.000000312 -0.000000011 0.000000809 22 6 0.000000106 -0.000000596 -0.000000301 23 6 -0.000000171 0.000000702 0.000000333 24 6 0.000000107 -0.000000454 -0.000000416 25 6 0.000000190 0.000000257 0.000000847 26 6 0.000000093 -0.000000686 -0.000000562 27 6 -0.000000153 -0.000000237 -0.000000431 28 6 0.000000011 -0.000000705 -0.000000558 29 6 -0.000000058 -0.000000184 -0.000000452 30 6 0.000000034 -0.000000404 -0.000000541 31 6 -0.000000011 -0.000000481 -0.000000652 32 1 -0.000000054 -0.000000073 -0.000000233 33 1 0.000000229 -0.000000205 0.000000247 34 1 0.000000230 -0.000000244 0.000000247 35 1 -0.000000346 0.000000308 -0.000000367 36 1 -0.000000342 0.000000414 -0.000000312 37 1 -0.000000361 0.000000150 -0.000000609 38 1 -0.000000019 0.000000326 0.000000326 39 1 -0.000000230 0.000000696 0.000000292 40 1 -0.000000018 0.000000325 0.000000354 41 1 -0.000000312 0.000001030 0.000000457 42 1 0.000000420 -0.000000090 0.000000698 43 1 0.000000193 -0.000000890 -0.000000510 44 1 0.000000293 0.000000477 0.000001088 45 1 0.000000127 -0.000000846 -0.000000714 46 1 -0.000000137 -0.000000034 -0.000000278 47 1 0.000000105 -0.000000863 -0.000000741 48 1 -0.000000159 -0.000000012 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 4.87D-11 DEPred=-1.11D-11 R=-4.38D+00 Trust test=-4.38D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.41636988D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 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 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.137365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671843 2.621703 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488529 0.624293 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218924 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398370 26 6 0 5.127239 -0.656737 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318094 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149661 34 1 0 -1.717346 0.385033 1.985322 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590889 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027781 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104448 -0.247455 -3.140512 42 1 0 -3.640789 2.041823 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321619 -1.181317 45 1 0 5.129658 -1.051911 2.235739 46 1 0 3.029804 -0.028409 -1.369670 47 1 0 7.251785 -0.321593 1.220401 48 1 0 5.173443 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881579 4.569559 6.350370 2.794802 1.350379 8 N 7.089616 4.594901 5.846269 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383744 6.452145 7.710971 27 C 4.964234 7.993892 10.970889 4.760774 6.592025 28 C 6.083332 9.967768 13.469715 7.361038 8.720210 29 C 6.283836 9.351904 12.177675 5.927717 7.744673 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761692 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084875 6.591286 44 H 7.968120 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982948 46 H 4.883532 7.354190 10.030885 3.813615 5.903878 47 H 6.790837 10.838764 14.473875 8.408001 9.645170 48 H 7.106844 9.817263 12.278599 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437418 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720269 14.123171 3.861225 20 C 6.778789 4.599147 4.873440 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432217 8.561885 4.835152 5.497385 28 C 4.866614 8.728541 10.688963 3.509380 7.856292 29 C 4.206436 7.441884 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256717 2.813203 36 H 4.037640 5.454534 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737462 1.954487 4.043848 9.561803 1.929021 39 H 5.191933 3.529781 4.784939 11.344978 2.702396 40 H 7.569075 5.850880 5.236983 14.979463 4.725561 41 H 7.516983 5.197802 5.490199 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873144 45 H 4.091339 8.317781 10.046625 5.636957 7.075444 46 H 2.442578 5.653319 7.839114 5.658783 4.695880 47 H 5.834822 9.696363 11.598085 3.486759 8.845923 48 H 4.840881 7.556611 9.770910 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637890 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065643 6.081794 4.610910 3.695187 47 H 8.283088 8.673890 10.361679 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885440 4.845002 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064410 3.955764 5.098713 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938690 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087230 4.657331 12.584794 12.469893 48 H 9.665547 8.670944 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962365 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138034 27 C 7.909293 3.766187 9.655550 1.402996 7.705314 28 C 9.945682 4.417375 12.136946 2.424393 9.959408 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794932 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649697 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509244 3.140627 39 H 4.578569 7.200832 3.377343 7.303192 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799569 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548410 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557769 46 H 7.242830 4.021114 8.730739 2.146168 6.928783 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348604 5.891266 11.011171 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683120 4.819734 6.764278 6.054500 6.927088 34 H 6.965085 6.346864 8.177153 7.655799 8.485121 35 H 6.172733 4.650600 7.109580 5.830332 6.966608 36 H 7.656123 6.331361 8.708011 7.563904 8.671660 37 H 6.517113 5.586022 7.614801 6.830793 7.755655 38 H 6.852658 5.113926 7.689452 6.183324 7.402095 39 H 8.698083 6.868171 9.566557 7.931481 9.229650 40 H 11.132538 10.166395 12.354932 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227382 8.454269 10.345833 9.660455 10.545994 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726283 8.140560 10.438746 8.973585 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916258 7.000641 6.630346 46 H 4.602419 5.546945 4.307102 5.827721 3.809065 47 H 2.670549 8.961738 7.668965 9.029381 8.125001 48 H 2.672845 8.031246 6.531332 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634550 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239777 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965638 6.714213 7.399033 9.219553 11.192503 46 H 5.501226 4.985445 4.180644 5.836433 9.387942 47 H 9.694046 8.522956 8.729782 10.630681 13.272385 48 H 7.810845 7.252997 6.257834 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300123 2.293881 10.228304 0.000000 46 H 8.327660 7.851339 4.769598 7.336174 4.296035 47 H 13.103418 11.190450 4.728488 11.396053 2.463270 48 H 10.347335 10.043500 6.330154 8.910779 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835983642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292374866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3333 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000050 -0.000000392 -0.000000365 2 9 0.000000107 -0.000000033 0.000000132 3 9 -0.000000212 0.000000867 0.000000490 4 8 -0.000000069 0.000000327 0.000000118 5 7 0.000000400 -0.000000006 0.000000549 6 7 0.000000031 -0.000000135 -0.000000293 7 7 0.000000081 0.000000106 0.000000681 8 7 0.000000253 0.000000184 0.000000864 9 7 -0.000000043 -0.000000456 -0.000000648 10 6 -0.000000044 0.000000198 0.000000142 11 6 -0.000000044 -0.000000047 -0.000000200 12 6 0.000000171 -0.000000094 0.000000280 13 6 -0.000000074 0.000000315 0.000000311 14 6 -0.000000336 0.000000238 -0.000000385 15 6 -0.000000130 -0.000000375 -0.000000279 16 6 -0.000000010 0.000000237 0.000000261 17 6 -0.000000178 0.000000626 0.000000250 18 6 0.000000122 -0.000000364 -0.000000346 19 6 -0.000000057 0.000000418 0.000000300 20 6 -0.000000249 0.000000805 0.000000354 21 6 0.000000399 0.000000063 0.000000775 22 6 0.000000158 -0.000000786 -0.000000612 23 6 -0.000000149 0.000000694 0.000000484 24 6 -0.000000088 -0.000000444 -0.000000522 25 6 0.000000417 0.000000395 0.000001100 26 6 0.000000047 -0.000000702 -0.000000636 27 6 0.000000005 -0.000000170 -0.000000330 28 6 0.000000092 -0.000000674 -0.000000715 29 6 -0.000000126 -0.000000213 -0.000000382 30 6 -0.000000094 -0.000000481 -0.000000548 31 6 -0.000000086 -0.000000395 -0.000000514 32 1 -0.000000080 -0.000000078 -0.000000218 33 1 0.000000196 -0.000000205 0.000000231 34 1 0.000000237 -0.000000236 0.000000247 35 1 -0.000000320 0.000000320 -0.000000401 36 1 -0.000000361 0.000000390 -0.000000344 37 1 -0.000000345 0.000000126 -0.000000625 38 1 0.000000005 0.000000315 0.000000339 39 1 -0.000000223 0.000000709 0.000000252 40 1 0.000000012 0.000000334 0.000000347 41 1 -0.000000304 0.000001033 0.000000440 42 1 0.000000380 -0.000000139 0.000000791 43 1 0.000000229 -0.000000908 -0.000000522 44 1 0.000000260 0.000000449 0.000001122 45 1 0.000000135 -0.000000926 -0.000000635 46 1 -0.000000105 0.000000000 -0.000000284 47 1 0.000000093 -0.000000893 -0.000000733 48 1 -0.000000153 -0.000000001 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000037 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 5.46D-12 DEPred=-1.14D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.82852474D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 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0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.186037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671829 2.621710 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372887 8 7 0 -3.686371 3.488528 0.624270 9 7 0 8.584635 0.992330 -1.721467 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391413 -2.121646 21 6 0 -3.218926 2.462677 1.314804 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398391 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124131 -2.144606 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527916 -0.590874 38 1 0 -0.965735 1.199981 -1.302744 39 1 0 -2.690567 0.027768 -2.526460 40 1 0 -5.988684 -1.203344 0.958390 41 1 0 -5.104450 -0.247472 -3.140510 42 1 0 -3.640792 2.041830 2.216517 43 1 0 3.077528 -1.238504 3.243619 44 1 0 -2.874533 4.321612 -1.181341 45 1 0 5.129670 -1.052007 2.235704 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251799 -0.321682 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881577 4.569559 6.350372 2.794801 1.350379 8 N 7.089615 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152742 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933945 4.302823 5.604725 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599001 11.068319 5.074721 6.554348 25 C 7.021852 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710995 27 C 4.964232 7.993883 10.970887 4.760764 6.591994 28 C 6.083331 9.967772 13.469718 7.361045 8.720230 29 C 6.283833 9.351895 12.177674 5.927709 7.744645 30 C 6.763164 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647216 14.626434 8.360956 9.972909 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084875 6.591288 44 H 7.968118 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982992 46 H 4.883529 7.354174 10.030881 3.813593 5.903820 47 H 6.790837 10.838771 14.473878 8.408011 9.645204 48 H 7.106841 9.817250 12.278597 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613945 4.437411 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599148 4.873433 13.423853 3.838359 21 C 6.033225 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822394 6.432182 8.561850 4.835151 5.497376 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162197 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260155 6.373504 7.828249 10.151664 3.496611 38 H 3.737460 1.954485 4.043845 9.561800 1.929021 39 H 5.191933 3.529781 4.784932 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516983 5.197803 5.490192 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091331 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696397 11.598129 3.486759 8.845932 48 H 4.840887 7.556557 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637908 8.276405 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958955 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065599 6.081782 4.610949 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379100 8.447620 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802416 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179115 4.750254 26 C 9.090148 9.070492 2.508880 10.458050 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122446 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984458 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138062 27 C 7.909262 3.766182 9.655547 1.402996 7.705277 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056380 4.950157 10.877011 2.424381 8.658268 30 C 10.014956 5.216377 12.062681 2.800118 9.744614 31 C 11.244024 6.622180 13.321775 4.229539 10.822219 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089500 5.509243 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799560 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779870 8.548409 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557819 46 H 7.242771 4.021109 8.730732 2.146168 6.928715 47 H 10.835019 5.085874 13.139145 3.409993 10.907962 48 H 9.348554 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819705 6.764296 6.054474 6.927084 34 H 6.965101 6.346842 8.177166 7.655780 8.485117 35 H 6.172719 4.650623 7.109570 5.830354 6.966613 36 H 7.656110 6.331380 8.708001 7.563922 8.671664 37 H 6.517090 5.586049 7.614783 6.830818 7.755658 38 H 6.852671 5.113905 7.689464 6.183306 7.402092 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132541 10.166389 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227409 8.454241 10.345856 9.660428 10.545992 43 H 2.935384 4.308809 4.267097 5.311014 5.297210 44 H 9.726311 8.140521 10.438771 8.973547 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857326 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467151 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823677 4.719346 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079096 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916300 7.000672 6.630317 46 H 4.602419 5.546954 4.307046 5.827683 3.809111 47 H 2.670549 8.961733 7.668994 9.029404 8.124983 48 H 2.672845 8.031253 6.531291 8.177500 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478887 6.250605 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693395 45 H 7.965611 6.714168 7.399056 9.219557 11.192508 46 H 5.501262 4.985498 4.180601 5.836426 9.387932 47 H 9.694029 8.522926 8.729801 10.630686 13.272390 48 H 7.810876 7.253038 6.257803 7.893427 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327657 7.851286 4.769587 7.336102 4.296035 47 H 13.103422 11.190488 4.728492 11.396095 2.463271 48 H 10.347335 10.043455 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839662262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296053028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000189 -0.000000803 -0.000000394 2 9 0.000000081 -0.000000044 0.000000207 3 9 -0.000000194 0.000000874 0.000000515 4 8 -0.000000113 0.000000245 0.000000144 5 7 0.000000107 0.000000059 0.000000627 6 7 -0.000000143 -0.000000285 -0.000000392 7 7 0.000000365 0.000000363 0.000000745 8 7 0.000000533 0.000000237 0.000001214 9 7 -0.000000086 -0.000000414 -0.000000579 10 6 0.000000007 0.000000082 0.000000077 11 6 -0.000000159 0.000000063 -0.000000219 12 6 0.000000184 -0.000000085 0.000000298 13 6 -0.000000057 0.000000359 0.000000107 14 6 -0.000000257 0.000000224 -0.000000405 15 6 0.000000068 -0.000000038 -0.000000329 16 6 -0.000000009 0.000000243 0.000000209 17 6 -0.000000173 0.000000623 0.000000338 18 6 -0.000000063 -0.000000546 -0.000000508 19 6 -0.000000049 0.000000409 0.000000369 20 6 -0.000000197 0.000000810 0.000000423 21 6 0.000000292 -0.000000038 0.000000775 22 6 0.000000092 -0.000000539 -0.000000292 23 6 -0.000000171 0.000000702 0.000000332 24 6 0.000000106 -0.000000461 -0.000000419 25 6 0.000000110 0.000000181 0.000000776 26 6 0.000000095 -0.000000683 -0.000000563 27 6 -0.000000152 -0.000000238 -0.000000431 28 6 0.000000011 -0.000000708 -0.000000558 29 6 -0.000000060 -0.000000182 -0.000000450 30 6 0.000000034 -0.000000404 -0.000000541 31 6 -0.000000013 -0.000000482 -0.000000652 32 1 -0.000000049 -0.000000078 -0.000000237 33 1 0.000000228 -0.000000205 0.000000248 34 1 0.000000228 -0.000000241 0.000000248 35 1 -0.000000346 0.000000308 -0.000000367 36 1 -0.000000341 0.000000415 -0.000000310 37 1 -0.000000362 0.000000150 -0.000000611 38 1 -0.000000022 0.000000323 0.000000320 39 1 -0.000000227 0.000000699 0.000000292 40 1 -0.000000019 0.000000325 0.000000354 41 1 -0.000000312 0.000001029 0.000000457 42 1 0.000000420 -0.000000091 0.000000698 43 1 0.000000192 -0.000000884 -0.000000508 44 1 0.000000296 0.000000480 0.000001091 45 1 0.000000128 -0.000000845 -0.000000714 46 1 -0.000000137 -0.000000034 -0.000000277 47 1 0.000000105 -0.000000863 -0.000000741 48 1 -0.000000159 -0.000000012 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -8.64D-12 DEPred=-1.19D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.54252716D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.281428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671844 2.621703 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488529 0.624294 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600216 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218924 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398370 26 6 0 5.127239 -0.656737 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318093 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385033 1.985322 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590889 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027780 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104448 -0.247455 -3.140512 42 1 0 -3.640789 2.041823 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321619 -1.181317 45 1 0 5.129658 -1.051910 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220401 48 1 0 5.173443 0.698065 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790868 7 N 5.881580 4.569559 6.350370 2.794803 1.350379 8 N 7.089617 4.594901 5.846270 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012356 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604724 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554348 25 C 7.021855 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452146 7.710971 27 C 4.964234 7.993893 10.970889 4.760774 6.592025 28 C 6.083332 9.967769 13.469715 7.361039 8.720210 29 C 6.283836 9.351904 12.177675 5.927718 7.744674 30 C 6.763166 10.262518 13.379632 7.139473 8.738384 31 C 8.188652 11.647220 14.626433 8.360956 9.972915 32 H 2.800027 2.384949 6.071040 3.308501 4.055946 33 H 3.263176 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957210 2.513475 5.170053 36 H 4.824478 3.980759 5.472919 3.098700 5.121837 37 H 3.893428 4.681417 7.093376 3.842265 5.910776 38 H 5.155366 4.562238 6.353137 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761693 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084875 6.591286 44 H 7.968121 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982948 46 H 4.883532 7.354190 10.030885 3.813616 5.903879 47 H 6.790837 10.838764 14.473875 8.408002 9.645170 48 H 7.106844 9.817263 12.278599 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179293 2.946703 4.380061 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066799 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613945 4.437418 12.071055 2.543256 18 C 1.375043 5.963232 7.761824 6.860035 4.371308 19 C 6.824709 5.032819 4.720269 14.123172 3.861225 20 C 6.778789 4.599147 4.873441 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356620 5.202485 4.986719 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392573 5.466035 25 C 6.412109 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880305 9.758238 4.832391 6.767385 27 C 2.822388 6.432217 8.561885 4.835152 5.497385 28 C 4.866614 8.728541 10.688964 3.509380 7.856292 29 C 4.206436 7.441884 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928087 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282493 7.045063 9.256717 2.813203 36 H 4.037639 5.454534 6.747545 11.012159 2.760224 37 H 3.260155 6.373504 7.828253 10.151659 3.496611 38 H 3.737462 1.954487 4.043849 9.561804 1.929021 39 H 5.191933 3.529781 4.784939 11.344978 2.702396 40 H 7.569076 5.850880 5.236983 14.979463 4.725561 41 H 7.516983 5.197802 5.490200 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873144 45 H 4.091339 8.317781 10.046625 5.636957 7.075444 46 H 2.442578 5.653319 7.839115 5.658783 4.695880 47 H 5.834822 9.696363 11.598085 3.486759 8.845923 48 H 4.840881 7.556611 9.770911 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798992 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637890 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065643 6.081794 4.610910 3.695187 47 H 8.283088 8.673891 10.361679 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128211 4.726020 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102870 7.257720 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603734 3.756219 10.622171 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885440 4.845002 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064410 3.955764 5.098713 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836128 47 H 11.216983 11.087230 4.657331 12.584794 12.469892 48 H 9.665548 8.670944 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962365 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138035 27 C 7.909293 3.766187 9.655550 1.402996 7.705314 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794932 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568850 3.887185 34 H 2.649697 4.450335 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577222 5.089498 5.509244 3.140627 39 H 4.578569 7.200832 3.377343 7.303192 4.142002 40 H 4.608507 8.508620 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799569 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557769 46 H 7.242830 4.021114 8.730739 2.146168 6.928784 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348604 5.891266 11.011171 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683120 4.819735 6.764279 6.054500 6.927088 34 H 6.965085 6.346864 8.177154 7.655799 8.485121 35 H 6.172733 4.650599 7.109580 5.830332 6.966608 36 H 7.656123 6.331360 8.708011 7.563904 8.671660 37 H 6.517113 5.586021 7.614800 6.830793 7.755655 38 H 6.852658 5.113926 7.689453 6.183325 7.402095 39 H 8.698083 6.868171 9.566556 7.931481 9.229649 40 H 11.132538 10.166396 12.354932 11.488470 12.522100 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227382 8.454270 10.345834 9.660455 10.545994 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726283 8.140560 10.438747 8.973585 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857326 1.774752 38 H 8.563017 4.032642 2.547380 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629358 3.472628 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916259 7.000641 6.630346 46 H 4.602419 5.546945 4.307102 5.827722 3.809065 47 H 2.670549 8.961738 7.668965 9.029382 8.125001 48 H 2.672845 8.031246 6.531332 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081171 4.634550 2.417973 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754096 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239777 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965638 6.714213 7.399034 9.219553 11.192504 46 H 5.501225 4.985445 4.180644 5.836433 9.387942 47 H 9.694046 8.522956 8.729783 10.630680 13.272386 48 H 7.810845 7.252996 6.257834 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300123 2.293881 10.228304 0.000000 46 H 8.327660 7.851339 4.769598 7.336174 4.296035 47 H 13.103418 11.190450 4.728489 11.396053 2.463270 48 H 10.347334 10.043501 6.330154 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835447181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291838445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2526 969. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000024 -0.000000292 -0.000000353 2 9 0.000000114 -0.000000033 0.000000116 3 9 -0.000000213 0.000000867 0.000000490 4 8 -0.000000034 0.000000340 0.000000121 5 7 0.000000408 0.000000009 0.000000551 6 7 0.000000018 -0.000000075 -0.000000286 7 7 0.000000028 0.000000033 0.000000598 8 7 0.000000173 0.000000092 0.000000797 9 7 -0.000000045 -0.000000457 -0.000000648 10 6 -0.000000049 0.000000201 0.000000141 11 6 -0.000000042 -0.000000041 -0.000000199 12 6 0.000000179 -0.000000109 0.000000282 13 6 -0.000000092 0.000000312 0.000000332 14 6 -0.000000340 0.000000234 -0.000000393 15 6 -0.000000113 -0.000000466 -0.000000289 16 6 -0.000000012 0.000000236 0.000000275 17 6 -0.000000188 0.000000625 0.000000238 18 6 0.000000116 -0.000000337 -0.000000340 19 6 -0.000000055 0.000000418 0.000000298 20 6 -0.000000253 0.000000805 0.000000354 21 6 0.000000424 0.000000099 0.000000822 22 6 0.000000176 -0.000000861 -0.000000625 23 6 -0.000000149 0.000000694 0.000000486 24 6 -0.000000088 -0.000000435 -0.000000518 25 6 0.000000522 0.000000493 0.000001194 26 6 0.000000044 -0.000000706 -0.000000636 27 6 0.000000006 -0.000000168 -0.000000329 28 6 0.000000092 -0.000000670 -0.000000715 29 6 -0.000000123 -0.000000216 -0.000000385 30 6 -0.000000094 -0.000000481 -0.000000548 31 6 -0.000000085 -0.000000394 -0.000000513 32 1 -0.000000088 -0.000000071 -0.000000214 33 1 0.000000197 -0.000000205 0.000000229 34 1 0.000000239 -0.000000240 0.000000246 35 1 -0.000000321 0.000000319 -0.000000401 36 1 -0.000000362 0.000000389 -0.000000346 37 1 -0.000000344 0.000000126 -0.000000624 38 1 0.000000010 0.000000319 0.000000347 39 1 -0.000000227 0.000000706 0.000000252 40 1 0.000000013 0.000000334 0.000000346 41 1 -0.000000304 0.000001033 0.000000440 42 1 0.000000380 -0.000000138 0.000000792 43 1 0.000000231 -0.000000916 -0.000000525 44 1 0.000000257 0.000000446 0.000001118 45 1 0.000000134 -0.000000927 -0.000000636 46 1 -0.000000106 0.000000001 -0.000000285 47 1 0.000000094 -0.000000894 -0.000000733 48 1 -0.000000153 -0.000000001 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000045 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -9.09D-13 DEPred=-1.28D-11 R= 7.10D-02 Trust test= 7.10D-02 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.74637467D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -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 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.444657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671828 2.621710 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889621 -1.441927 4 8 0 -0.771346 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745695 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827007 2.687794 -0.372887 8 7 0 -3.686371 3.488527 0.624269 9 7 0 8.584635 0.992330 -1.721467 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042877 13 6 0 -2.971508 -0.419824 -0.464533 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391413 -2.121646 21 6 0 -3.218925 2.462676 1.314804 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398391 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326042 -0.253789 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124131 -2.144607 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527916 -0.590874 38 1 0 -0.965735 1.199981 -1.302744 39 1 0 -2.690568 0.027768 -2.526460 40 1 0 -5.988684 -1.203344 0.958391 41 1 0 -5.104450 -0.247471 -3.140510 42 1 0 -3.640792 2.041830 2.216517 43 1 0 3.077528 -1.238505 3.243619 44 1 0 -2.874533 4.321612 -1.181341 45 1 0 5.129670 -1.052007 2.235704 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251798 -0.321682 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790866 7 N 5.881576 4.569559 6.350372 2.794801 1.350379 8 N 7.089614 4.594899 5.846262 4.737954 2.188973 9 N 9.349290 12.781287 15.664392 9.398596 11.012350 10 C 3.820455 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124262 6.366440 2.394038 3.813388 12 C 3.595795 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155613 6.402099 2.813291 4.995240 15 C 1.751119 4.152742 7.824660 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933945 4.302823 5.604724 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468089 5.732488 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788781 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599001 11.068319 5.074720 6.554347 25 C 7.021850 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452152 7.710995 27 C 4.964232 7.993883 10.970887 4.760763 6.591994 28 C 6.083331 9.967772 13.469718 7.361044 8.720229 29 C 6.283833 9.351895 12.177674 5.927709 7.744644 30 C 6.763164 10.262514 13.379633 7.139472 8.738380 31 C 8.188649 11.647216 14.626435 8.360956 9.972909 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555991 2.075308 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993951 6.957208 2.513475 5.170051 36 H 4.824479 3.980757 5.472918 3.098702 5.121837 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326634 3.857006 40 H 6.952593 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761691 3.034582 5.746293 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084875 6.591288 44 H 7.968117 6.088212 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982991 46 H 4.883529 7.354173 10.030881 3.813593 5.903820 47 H 6.790837 10.838771 14.473878 8.408011 9.645203 48 H 7.106841 9.817249 12.278597 6.077090 8.032465 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179291 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535543 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119675 11.709761 1.531703 14 C 3.005869 5.362142 6.863080 10.066804 2.545156 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138800 4.269159 12.831145 2.571201 17 C 5.436372 3.613945 4.437410 12.071057 2.543257 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824708 5.032820 4.720263 14.123171 3.861224 20 C 6.778789 4.599148 4.873433 13.423853 3.838359 21 C 6.033225 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414441 7.919999 7.772181 4.748265 23 C 7.356619 5.202486 4.986711 14.370200 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754721 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822394 6.432181 8.561850 4.835151 5.497376 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788259 30 C 5.059976 8.535939 10.622197 2.592457 7.869071 31 C 6.455178 9.663372 11.766424 1.163035 9.183521 32 H 3.327502 4.929214 5.928084 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330942 2.162197 34 H 3.973510 3.297852 3.919329 10.965393 2.202718 35 H 2.756947 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260156 6.373503 7.828249 10.151665 3.496611 38 H 3.737459 1.954485 4.043845 9.561800 1.929021 39 H 5.191933 3.529781 4.784932 11.344981 2.702397 40 H 7.569074 5.850882 5.236978 14.979461 4.725561 41 H 7.516983 5.197803 5.490191 13.818171 4.710258 42 H 6.364526 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130101 2.102444 2.147869 11.945224 4.873142 45 H 4.091331 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653252 7.839049 5.658782 4.695861 47 H 5.834818 9.696397 11.598129 3.486759 8.845932 48 H 4.840888 7.556556 9.770853 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798989 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637908 8.276405 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958955 8.211046 6.628858 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887422 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168283 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339364 6.839661 8.562711 6.878841 4.850318 46 H 4.528530 5.065598 6.081782 4.610950 3.695193 47 H 8.283083 8.673914 10.361686 8.623982 6.869058 48 H 7.013780 7.379100 8.447620 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802415 4.128206 4.726013 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102868 7.257719 5.179115 4.750254 26 C 9.090147 9.070492 2.508880 10.458050 10.443120 27 C 8.026730 7.446673 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122446 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984458 2.885443 4.845001 5.035186 4.196733 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064412 3.955755 5.098705 43 H 7.547695 8.272068 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469273 2.659850 8.498592 7.836124 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231828 7.962364 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138062 27 C 7.909261 3.766182 9.655547 1.402996 7.705276 28 C 9.945704 4.417375 12.136949 2.424392 9.959431 29 C 9.056380 4.950157 10.877012 2.424381 8.658268 30 C 10.014956 5.216377 12.062682 2.800118 9.744613 31 C 11.244024 6.622180 13.321775 4.229539 10.822219 32 H 4.794929 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445233 36 H 5.965823 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380501 7.494787 38 H 3.677339 5.577222 5.089500 5.509242 3.140625 39 H 4.578564 7.200834 3.377344 7.303194 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545261 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883922 4.799560 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548408 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242771 4.021109 8.730732 2.146168 6.928714 47 H 10.835019 5.085874 13.139145 3.409993 10.907962 48 H 9.348554 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819704 6.764296 6.054474 6.927083 34 H 6.965101 6.346842 8.177166 7.655779 8.485117 35 H 6.172719 4.650623 7.109570 5.830354 6.966613 36 H 7.656110 6.331380 8.708001 7.563923 8.671665 37 H 6.517090 5.586050 7.614783 6.830819 7.755658 38 H 6.852671 5.113904 7.689463 6.183306 7.402092 39 H 8.698087 6.868169 9.566561 7.931481 9.229652 40 H 11.132540 10.166389 12.354934 11.488465 12.522098 41 H 11.131427 9.359369 12.045107 10.421789 11.726097 42 H 9.227409 8.454241 10.345856 9.660428 10.545992 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726311 8.140521 10.438770 8.973547 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845515 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563013 4.032642 2.547377 3.469928 3.467151 39 H 10.368896 4.279433 4.505828 4.629359 3.472628 40 H 13.870785 4.519246 6.127351 4.671392 6.490542 41 H 12.856731 5.778098 6.575076 6.176300 5.531639 42 H 11.823676 4.719346 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079095 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916300 7.000672 6.630317 46 H 4.602419 5.546954 4.307046 5.827682 3.809112 47 H 2.670549 8.961733 7.668993 9.029403 8.124983 48 H 2.672844 8.031253 6.531291 8.177500 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081173 4.634551 2.417977 0.000000 40 H 5.014508 6.217107 6.009885 4.953523 0.000000 41 H 4.478887 6.250605 4.754100 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851318 5.681490 6.554663 8.256403 9.349851 44 H 7.084249 8.241197 3.660987 4.503363 6.693395 45 H 7.965611 6.714167 7.399056 9.219557 11.192508 46 H 5.501262 4.985498 4.180600 5.836427 9.387932 47 H 9.694029 8.522926 8.729801 10.630687 13.272390 48 H 7.810876 7.253038 6.257803 7.893427 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327658 7.851285 4.769587 7.336102 4.296035 47 H 13.103422 11.190488 4.728492 11.396095 2.463271 48 H 10.347336 10.043455 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840374116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296764829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2284 2023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 193. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000222 -0.000000934 -0.000000410 2 9 0.000000072 -0.000000043 0.000000228 3 9 -0.000000192 0.000000875 0.000000516 4 8 -0.000000160 0.000000229 0.000000140 5 7 0.000000098 0.000000039 0.000000624 6 7 -0.000000126 -0.000000363 -0.000000401 7 7 0.000000432 0.000000458 0.000000855 8 7 0.000000638 0.000000360 0.000001301 9 7 -0.000000085 -0.000000413 -0.000000579 10 6 0.000000014 0.000000078 0.000000080 11 6 -0.000000162 0.000000056 -0.000000219 12 6 0.000000174 -0.000000065 0.000000295 13 6 -0.000000034 0.000000362 0.000000079 14 6 -0.000000251 0.000000229 -0.000000394 15 6 0.000000046 0.000000080 -0.000000315 16 6 -0.000000006 0.000000244 0.000000191 17 6 -0.000000159 0.000000624 0.000000354 18 6 -0.000000055 -0.000000581 -0.000000516 19 6 -0.000000052 0.000000409 0.000000371 20 6 -0.000000193 0.000000810 0.000000424 21 6 0.000000260 -0.000000088 0.000000712 22 6 0.000000069 -0.000000441 -0.000000276 23 6 -0.000000172 0.000000702 0.000000332 24 6 0.000000105 -0.000000474 -0.000000424 25 6 -0.000000028 0.000000052 0.000000652 26 6 0.000000098 -0.000000678 -0.000000562 27 6 -0.000000153 -0.000000242 -0.000000432 28 6 0.000000010 -0.000000713 -0.000000554 29 6 -0.000000066 -0.000000178 -0.000000448 30 6 0.000000034 -0.000000404 -0.000000540 31 6 -0.000000010 -0.000000483 -0.000000654 32 1 -0.000000038 -0.000000087 -0.000000242 33 1 0.000000226 -0.000000204 0.000000250 34 1 0.000000226 -0.000000236 0.000000250 35 1 -0.000000346 0.000000310 -0.000000368 36 1 -0.000000339 0.000000418 -0.000000307 37 1 -0.000000362 0.000000151 -0.000000613 38 1 -0.000000027 0.000000319 0.000000310 39 1 -0.000000221 0.000000703 0.000000293 40 1 -0.000000019 0.000000324 0.000000356 41 1 -0.000000312 0.000001029 0.000000457 42 1 0.000000419 -0.000000093 0.000000698 43 1 0.000000188 -0.000000874 -0.000000504 44 1 0.000000299 0.000000484 0.000001097 45 1 0.000000130 -0.000000843 -0.000000714 46 1 -0.000000136 -0.000000034 -0.000000277 47 1 0.000000105 -0.000000862 -0.000000741 48 1 -0.000000159 -0.000000012 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000053 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.00D-11 DEPred=-1.44D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.80297043D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.729721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671846 2.621702 2 9 0 -3.554167 -0.958772 1.771966 3 9 0 -6.963782 -0.889613 -1.441935 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983027 0.745707 6 7 0 1.547139 -1.082996 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686368 3.488530 0.624294 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548621 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218924 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928008 -0.574167 0.501536 25 6 0 -2.805269 3.579437 -0.398370 26 6 0 5.127239 -0.656736 1.224543 27 6 0 3.959580 -0.086133 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318093 -1.390304 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385033 1.985323 35 1 0 -0.124128 -2.144597 -1.658519 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590890 38 1 0 -0.965738 1.199987 -1.302738 39 1 0 -2.690565 0.027780 -2.526458 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104447 -0.247456 -3.140512 42 1 0 -3.640789 2.041824 2.216534 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874536 4.321619 -1.181317 45 1 0 5.129658 -1.051910 2.235739 46 1 0 3.029804 -0.028411 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698064 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998690 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059375 4.790869 7 N 5.881581 4.569559 6.350370 2.794803 1.350379 8 N 7.089619 4.594901 5.846271 4.737958 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012356 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595801 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155616 6.402100 2.813290 4.995241 15 C 1.751119 4.152745 7.824662 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604725 19 C 6.536343 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875436 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788779 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599004 11.068319 5.074722 6.554349 25 C 7.021856 5.085916 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710971 27 C 4.964234 7.993893 10.970889 4.760775 6.592026 28 C 6.083332 9.967769 13.469715 7.361039 8.720211 29 C 6.283836 9.351905 12.177675 5.927718 7.744674 30 C 6.763166 10.262518 13.379632 7.139474 8.738385 31 C 8.188652 11.647220 14.626433 8.360957 9.972915 32 H 2.800027 2.384950 6.071040 3.308501 4.055947 33 H 3.263177 3.879403 7.413987 2.555992 2.075309 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993954 6.957209 2.513475 5.170053 36 H 4.824477 3.980759 5.472919 3.098699 5.121837 37 H 3.893427 4.681418 7.093376 3.842264 5.910777 38 H 5.155368 4.562237 6.353137 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761442 5.393759 42 H 5.761695 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798776 11.086207 6.084875 6.591287 44 H 7.968123 6.088211 6.629238 4.586617 3.127187 45 H 4.444326 8.696699 12.641318 6.965182 7.982948 46 H 4.883532 7.354191 10.030885 3.813616 5.903880 47 H 6.790837 10.838765 14.473875 8.408002 9.645171 48 H 7.106844 9.817263 12.278599 6.077105 8.032514 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179293 2.946704 4.380061 10.275987 0.000000 11 C 2.480918 4.441431 5.821288 10.016625 1.556886 12 C 3.535545 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119682 11.709762 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492513 4.138799 4.269165 12.831146 2.571201 17 C 5.436372 3.613945 4.437419 12.071055 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824710 5.032819 4.720270 14.123172 3.861225 20 C 6.778789 4.599148 4.873442 13.423850 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356621 5.202485 4.986720 14.370198 4.327774 24 C 2.446590 6.672723 8.631298 5.392573 5.466035 25 C 6.412109 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880305 9.758238 4.832391 6.767385 27 C 2.822388 6.432218 8.561886 4.835152 5.497385 28 C 4.866614 8.728541 10.688964 3.509380 7.856292 29 C 4.206435 7.441884 9.605100 3.512157 6.788268 30 C 5.059975 8.535945 10.622201 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928088 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282493 7.045063 9.256717 2.813203 36 H 4.037639 5.454534 6.747546 11.012159 2.760224 37 H 3.260155 6.373505 7.828253 10.151659 3.496611 38 H 3.737463 1.954487 4.043849 9.561804 1.929021 39 H 5.191933 3.529782 4.784940 11.344977 2.702396 40 H 7.569076 5.850881 5.236984 14.979463 4.725561 41 H 7.516983 5.197802 5.490201 13.818167 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130105 2.102444 2.147869 11.945234 4.873144 45 H 4.091340 8.317781 10.046625 5.636957 7.075445 46 H 2.442578 5.653320 7.839116 5.658783 4.695880 47 H 5.834822 9.696363 11.598085 3.486759 8.845923 48 H 4.840881 7.556612 9.770911 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798992 2.525110 3.396483 5.990206 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151218 6.637890 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362851 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549915 6.958977 8.211051 6.628838 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959783 2.864006 3.700778 6.235155 5.545711 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065644 6.081794 4.610909 3.695187 47 H 8.283088 8.673891 10.361679 8.624001 6.869062 48 H 7.013772 7.379134 8.447629 6.965328 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802415 4.128211 4.726020 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102870 7.257721 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824138 28 C 10.272508 10.047953 3.777796 11.631088 11.431682 29 C 9.340708 8.603734 3.756219 10.622171 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220752 31 C 11.727428 11.051835 5.697013 13.031871 12.416593 32 H 2.753926 3.832462 4.316582 3.980426 4.803247 33 H 4.122447 4.470816 3.570089 5.448030 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579858 3.813005 4.066253 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600168 4.332201 5.546784 5.559258 38 H 3.984456 2.885439 4.845003 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598912 7.064411 3.955765 5.098714 43 H 7.547695 8.272066 2.218151 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836128 47 H 11.216983 11.087230 4.657331 12.584794 12.469892 48 H 9.665548 8.670944 4.626316 10.889433 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910517 3.036307 11.050022 1.402751 9.138035 27 C 7.909294 3.766187 9.655550 1.402996 7.705315 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056411 4.950161 10.877014 2.424381 8.658305 30 C 10.014960 5.216380 12.062681 2.800119 9.744620 31 C 11.244030 6.622183 13.321774 4.229540 10.822227 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568850 3.887185 34 H 2.649697 4.450335 5.155369 5.915380 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371066 6.410206 37 H 6.875440 4.703481 5.955919 5.380501 7.494788 38 H 3.677342 5.577222 5.089497 5.509245 3.140626 39 H 4.578569 7.200832 3.377343 7.303192 4.142002 40 H 4.608507 8.508620 2.163202 9.947131 5.903385 41 H 5.545268 9.382659 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799570 8.189708 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473988 5.779869 8.548411 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557770 46 H 7.242831 4.021114 8.730739 2.146168 6.928785 47 H 10.834981 5.085873 13.139140 3.409993 10.907923 48 H 9.348605 5.891266 11.011171 3.410030 8.717573 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683120 4.819736 6.764279 6.054501 6.927088 34 H 6.965085 6.346864 8.177154 7.655800 8.485122 35 H 6.172733 4.650599 7.109580 5.830331 6.966607 36 H 7.656123 6.331360 8.708011 7.563903 8.671660 37 H 6.517113 5.586020 7.614800 6.830792 7.755654 38 H 6.852659 5.113927 7.689453 6.183326 7.402096 39 H 8.698082 6.868170 9.566556 7.931481 9.229649 40 H 11.132538 10.166396 12.354933 11.488470 12.522100 41 H 11.131425 9.359368 12.045104 10.421788 11.726094 42 H 9.227382 8.454270 10.345834 9.660456 10.545995 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726283 8.140561 10.438747 8.973586 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488743 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547380 3.469929 3.467150 39 H 10.368893 4.279432 4.505827 4.629358 3.472627 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856727 5.778098 6.575076 6.176300 5.531639 42 H 11.823681 4.719350 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216322 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916259 7.000641 6.630346 46 H 4.602419 5.546945 4.307103 5.827722 3.809064 47 H 2.670549 8.961738 7.668965 9.029382 8.125001 48 H 2.672845 8.031246 6.531333 8.177531 6.058462 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081170 4.634549 2.417973 0.000000 40 H 5.014510 6.217109 6.009883 4.953523 0.000000 41 H 4.478886 6.250604 4.754095 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239778 4.198417 43 H 6.851317 5.681491 6.554665 8.256401 9.349851 44 H 7.084249 8.241198 3.660989 4.503366 6.693393 45 H 7.965638 6.714213 7.399034 9.219552 11.192504 46 H 5.501225 4.985443 4.180645 5.836432 9.387943 47 H 9.694046 8.522956 8.729783 10.630680 13.272386 48 H 7.810845 7.252995 6.257835 7.893429 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300123 2.293881 10.228304 0.000000 46 H 8.327659 7.851340 4.769598 7.336175 4.296035 47 H 13.103418 11.190450 4.728489 11.396054 2.463270 48 H 10.347334 10.043501 6.330154 8.910781 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834505467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290896803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3666 241. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 -0.000000019 -0.000000121 -0.000000332 2 9 0.000000127 -0.000000034 0.000000089 3 9 -0.000000215 0.000000866 0.000000489 4 8 0.000000028 0.000000362 0.000000126 5 7 0.000000419 0.000000037 0.000000554 6 7 -0.000000003 0.000000026 -0.000000274 7 7 -0.000000058 -0.000000091 0.000000454 8 7 0.000000036 -0.000000070 0.000000684 9 7 -0.000000047 -0.000000460 -0.000000648 10 6 -0.000000059 0.000000208 0.000000138 11 6 -0.000000038 -0.000000031 -0.000000199 12 6 0.000000191 -0.000000135 0.000000286 13 6 -0.000000123 0.000000307 0.000000369 14 6 -0.000000348 0.000000228 -0.000000406 15 6 -0.000000085 -0.000000621 -0.000000307 16 6 -0.000000016 0.000000235 0.000000299 17 6 -0.000000206 0.000000624 0.000000216 18 6 0.000000106 -0.000000291 -0.000000330 19 6 -0.000000051 0.000000418 0.000000296 20 6 -0.000000258 0.000000805 0.000000353 21 6 0.000000465 0.000000165 0.000000904 22 6 0.000000206 -0.000000988 -0.000000646 23 6 -0.000000148 0.000000694 0.000000486 24 6 -0.000000087 -0.000000419 -0.000000513 25 6 0.000000705 0.000000660 0.000001357 26 6 0.000000040 -0.000000712 -0.000000637 27 6 0.000000008 -0.000000163 -0.000000327 28 6 0.000000093 -0.000000664 -0.000000720 29 6 -0.000000115 -0.000000221 -0.000000387 30 6 -0.000000095 -0.000000482 -0.000000549 31 6 -0.000000088 -0.000000392 -0.000000510 32 1 -0.000000102 -0.000000061 -0.000000206 33 1 0.000000199 -0.000000205 0.000000226 34 1 0.000000241 -0.000000246 0.000000244 35 1 -0.000000322 0.000000317 -0.000000399 36 1 -0.000000365 0.000000385 -0.000000351 37 1 -0.000000344 0.000000125 -0.000000620 38 1 0.000000017 0.000000324 0.000000361 39 1 -0.000000235 0.000000701 0.000000251 40 1 0.000000014 0.000000335 0.000000344 41 1 -0.000000304 0.000001033 0.000000440 42 1 0.000000382 -0.000000135 0.000000792 43 1 0.000000235 -0.000000929 -0.000000529 44 1 0.000000252 0.000000440 0.000001110 45 1 0.000000132 -0.000000930 -0.000000636 46 1 -0.000000107 0.000000001 -0.000000286 47 1 0.000000094 -0.000000894 -0.000000733 48 1 -0.000000153 -0.000000001 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000429 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 0.000000064 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 9.09D-13 DEPred=-1.73D-11 R=-5.26D-02 Trust test=-5.26D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.03001660D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00001 -0.00001 -3.11969 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01533 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 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0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.215665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671825 2.621710 2 9 0 -3.554163 -0.958765 1.771970 3 9 0 -6.963783 -0.889621 -1.441926 4 8 0 -0.771346 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745695 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827007 2.687794 -0.372888 8 7 0 -3.686371 3.488526 0.624268 9 7 0 8.584635 0.992330 -1.721467 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349058 0.787614 1.042877 13 6 0 -2.971508 -0.419824 -0.464533 14 6 0 -0.803573 -2.548628 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931948 -0.771248 0.483800 17 6 0 -3.423574 -0.236797 -1.772292 18 6 0 2.643292 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761711 -0.391413 -2.121646 21 6 0 -3.218925 2.462676 1.314804 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668770 -0.737684 -1.129732 24 6 0 3.928008 -0.574165 0.501537 25 6 0 -2.805265 3.579434 -0.398391 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086079 -0.813443 28 6 0 6.326042 -0.253790 0.657965 29 6 0 5.153740 0.318149 -1.390281 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653820 -1.243923 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385042 1.985319 35 1 0 -0.124131 -2.144607 -1.658511 36 1 0 -1.791736 -2.677207 -1.356485 37 1 0 -0.434536 -3.527916 -0.590874 38 1 0 -0.965734 1.199981 -1.302744 39 1 0 -2.690568 0.027769 -2.526460 40 1 0 -5.988684 -1.203344 0.958391 41 1 0 -5.104451 -0.247471 -3.140509 42 1 0 -3.640792 2.041829 2.216516 43 1 0 3.077528 -1.238505 3.243619 44 1 0 -2.874532 4.321612 -1.181342 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029790 -0.028318 -1.369636 47 1 0 7.251798 -0.321684 1.220370 48 1 0 5.173429 0.698162 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440682 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998682 3.437480 6.055994 2.947769 0.000000 6 N 2.562567 5.322107 8.681569 3.059372 4.790865 7 N 5.881573 4.569559 6.350371 2.794801 1.350379 8 N 7.089612 4.594899 5.846260 4.737954 2.188973 9 N 9.349290 12.781287 15.664393 9.398595 11.012349 10 C 3.820454 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366440 2.394038 3.813387 12 C 3.595793 2.905839 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155613 6.402099 2.813291 4.995240 15 C 1.751119 4.152741 7.824660 2.990880 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749909 3.607566 18 C 2.538546 6.235586 9.933945 4.302822 5.604723 19 C 6.536339 2.339567 2.346901 4.867276 4.346967 20 C 7.380438 4.115860 2.357828 4.138261 4.575354 21 C 5.875428 3.468089 5.732488 4.168684 1.342215 22 C 1.714180 5.991258 10.126174 5.050911 5.788781 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978295 7.599000 11.068319 5.074720 6.554346 25 C 7.021848 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703892 12.383746 6.452152 7.710994 27 C 4.964231 7.993882 10.970887 4.760763 6.591993 28 C 6.083331 9.967771 13.469718 7.361044 8.720229 29 C 6.283833 9.351894 12.177674 5.927708 7.744644 30 C 6.763163 10.262513 13.379633 7.139472 8.738379 31 C 8.188649 11.647215 14.626435 8.360955 9.972908 32 H 2.800027 2.384945 6.071038 3.308501 4.055945 33 H 3.263170 3.879402 7.413987 2.555991 2.075308 34 H 3.271463 2.285878 6.394991 3.353957 2.058681 35 H 4.393232 4.993951 6.957209 2.513476 5.170051 36 H 4.824479 3.980757 5.472919 3.098702 5.121836 37 H 3.893432 4.681415 7.093375 3.842265 5.910776 38 H 5.155361 4.562238 6.353141 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326635 3.857006 40 H 6.952592 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761689 3.034582 5.746292 4.830502 2.129496 43 H 2.451894 6.798774 11.086207 6.084874 6.591288 44 H 7.968114 6.088212 6.629240 4.586615 3.127186 45 H 4.444326 8.696706 12.641319 6.965191 7.982991 46 H 4.883529 7.354172 10.030881 3.813592 5.903818 47 H 6.790837 10.838770 14.473878 8.408011 9.645203 48 H 7.106841 9.817249 12.278598 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179291 2.946702 4.380057 10.275986 0.000000 11 C 2.480918 4.441429 5.821284 10.016627 1.556886 12 C 3.535542 2.417334 3.596274 10.313184 1.549554 13 C 4.624161 3.312939 4.119674 11.709761 1.531703 14 C 3.005869 5.362142 6.863080 10.066804 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492510 4.138799 4.269159 12.831144 2.571201 17 C 5.436372 3.613944 4.437409 12.071057 2.543257 18 C 1.375043 5.963230 7.761825 6.860034 4.371307 19 C 6.824707 5.032820 4.720262 14.123171 3.861224 20 C 6.778789 4.599148 4.873431 13.423853 3.838360 21 C 6.033224 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414441 7.919998 7.772181 4.748265 23 C 7.356619 5.202485 4.986710 14.370200 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754721 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767391 27 C 2.822394 6.432180 8.561849 4.835151 5.497375 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206440 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455178 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929214 5.928083 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330941 2.162197 34 H 3.973509 3.297852 3.919329 10.965392 2.202718 35 H 2.756947 5.282491 7.045057 9.256724 2.813202 36 H 4.037641 5.454534 6.747539 11.012165 2.760225 37 H 3.260157 6.373503 7.828248 10.151665 3.496611 38 H 3.737458 1.954484 4.043845 9.561799 1.929021 39 H 5.191934 3.529780 4.784930 11.344981 2.702397 40 H 7.569073 5.850881 5.236977 14.979461 4.725561 41 H 7.516983 5.197802 5.490189 13.818171 4.710259 42 H 6.364525 3.226779 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130100 2.102444 2.147869 11.945224 4.873142 45 H 4.091331 8.317825 10.046679 5.636959 7.075455 46 H 2.442588 5.653250 7.839048 5.658782 4.695861 47 H 5.834818 9.696397 11.598129 3.486759 8.845932 48 H 4.840888 7.556555 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857399 4.481197 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821726 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798989 2.525110 3.396477 5.990203 5.385978 22 C 3.912637 4.480866 6.144154 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132153 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691293 6.947877 5.362873 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549920 6.958954 8.211046 6.628858 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217864 10.634232 8.980401 7.705778 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168283 5.049473 3.426655 5.672215 6.472994 41 H 5.608805 5.716213 3.426369 5.364924 6.998278 42 H 4.959779 2.864006 3.700770 6.235150 5.545709 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979216 45 H 6.339364 6.839661 8.562711 6.878841 4.850318 46 H 4.528530 5.065597 6.081781 4.610951 3.695193 47 H 8.283083 8.673914 10.361685 8.623982 6.869058 48 H 7.013781 7.379099 8.447620 6.965361 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105995 6.802415 4.128205 4.726013 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579968 4.102868 7.257718 5.179115 4.750254 26 C 9.090147 9.070492 2.508880 10.458050 10.443120 27 C 8.026729 7.446674 2.476205 9.327940 8.824137 28 C 10.272510 10.047958 3.777795 11.631090 11.431686 29 C 9.340701 8.603733 3.756219 10.622166 9.967675 30 C 10.389083 9.843686 4.267621 11.710035 11.220755 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753923 3.832462 4.316582 3.980423 4.803246 33 H 4.122446 4.470817 3.570087 5.448029 5.721977 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579857 3.813006 4.066254 5.604464 4.979491 36 H 3.405853 2.965028 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332200 5.546783 5.559259 38 H 3.984458 2.885444 4.844999 5.035187 4.196734 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598903 7.064411 3.955755 5.098704 43 H 7.547694 8.272068 2.218150 8.899716 9.537153 44 H 5.461506 4.629229 7.980418 5.938692 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469273 2.659850 8.498592 7.836124 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670941 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231828 7.962363 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138061 27 C 7.909260 3.766182 9.655547 1.402996 7.705275 28 C 9.945704 4.417375 12.136949 2.424392 9.959431 29 C 9.056379 4.950157 10.877012 2.424381 8.658267 30 C 10.014955 5.216377 12.062682 2.800118 9.744612 31 C 11.244023 6.622180 13.321775 4.229539 10.822218 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760957 6.105836 4.568848 3.887184 34 H 2.649698 4.450336 5.155369 5.915377 4.131559 35 H 6.296460 4.862257 5.744742 4.853033 6.445233 36 H 5.965823 5.804168 4.341032 6.371068 6.410206 37 H 6.875437 4.703480 5.955919 5.380501 7.494787 38 H 3.677339 5.577221 5.089501 5.509241 3.140625 39 H 4.578563 7.200834 3.377344 7.303194 4.141999 40 H 4.608503 8.508618 2.163202 9.947128 5.903387 41 H 5.545260 9.382661 2.145225 9.744565 5.239338 42 H 1.080819 6.883921 4.799559 8.189708 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548407 1.081036 45 H 9.104949 2.747014 11.315089 2.163251 9.557819 46 H 7.242769 4.021109 8.730732 2.146168 6.928712 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348553 5.891260 11.011168 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819703 6.764295 6.054473 6.927083 34 H 6.965101 6.346841 8.177166 7.655779 8.485116 35 H 6.172719 4.650624 7.109570 5.830355 6.966613 36 H 7.656110 6.331381 8.708001 7.563923 8.671665 37 H 6.517090 5.586051 7.614783 6.830820 7.755659 38 H 6.852670 5.113903 7.689462 6.183304 7.402091 39 H 8.698087 6.868169 9.566562 7.931481 9.229653 40 H 11.132540 10.166389 12.354934 11.488464 12.522097 41 H 11.131428 9.359369 12.045108 10.421790 11.726097 42 H 9.227409 8.454240 10.345856 9.660427 10.545991 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726311 8.140520 10.438770 8.973546 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588693 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713274 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063135 2.488744 4.898481 4.857326 1.774752 38 H 8.563012 4.032642 2.547377 3.469928 3.467151 39 H 10.368897 4.279434 4.505828 4.629359 3.472629 40 H 13.870785 4.519246 6.127351 4.671392 6.490542 41 H 12.856731 5.778098 6.575076 6.176300 5.531640 42 H 11.823676 4.719345 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580338 5.216322 5.924738 44 H 11.079095 6.855831 4.775704 5.182992 7.043039 45 H 4.584758 6.848540 5.916300 7.000671 6.630316 46 H 4.602419 5.546954 4.307044 5.827681 3.809113 47 H 2.670549 8.961733 7.668993 9.029403 8.124982 48 H 2.672844 8.031254 6.531290 8.177499 6.058499 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810607 0.000000 39 H 3.081174 4.634552 2.417978 0.000000 40 H 5.014508 6.217107 6.009886 4.953523 0.000000 41 H 4.478888 6.250606 4.754101 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239770 4.198408 43 H 6.851318 5.681490 6.554662 8.256403 9.349850 44 H 7.084249 8.241197 3.660987 4.503363 6.693395 45 H 7.965610 6.714167 7.399055 9.219557 11.192507 46 H 5.501263 4.985500 4.180598 5.836427 9.387932 47 H 9.694029 8.522926 8.729800 10.630687 13.272390 48 H 7.810877 7.253040 6.257802 7.893428 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327658 7.851284 4.769587 7.336100 4.296035 47 H 13.103422 11.190488 4.728492 11.396095 2.463271 48 H 10.347336 10.043454 6.330142 8.910713 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841611852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8298002471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000001156 -0.000000438 2 9 0.000000055 -0.000000042 0.000000262 3 9 -0.000000189 0.000000876 0.000000517 4 8 -0.000000242 0.000000200 0.000000133 5 7 0.000000085 0.000000003 0.000000619 6 7 -0.000000098 -0.000000494 -0.000000417 7 7 0.000000543 0.000000621 0.000001046 8 7 0.000000817 0.000000575 0.000001448 9 7 -0.000000082 -0.000000410 -0.000000579 10 6 0.000000027 0.000000069 0.000000085 11 6 -0.000000167 0.000000044 -0.000000220 12 6 0.000000158 -0.000000030 0.000000291 13 6 0.000000007 0.000000369 0.000000031 14 6 -0.000000241 0.000000237 -0.000000377 15 6 0.000000008 0.000000282 -0.000000291 16 6 -0.000000002 0.000000245 0.000000161 17 6 -0.000000136 0.000000626 0.000000382 18 6 -0.000000041 -0.000000641 -0.000000527 19 6 -0.000000056 0.000000409 0.000000374 20 6 -0.000000186 0.000000810 0.000000425 21 6 0.000000207 -0.000000176 0.000000604 22 6 0.000000029 -0.000000275 -0.000000250 23 6 -0.000000173 0.000000702 0.000000331 24 6 0.000000102 -0.000000494 -0.000000431 25 6 -0.000000266 -0.000000167 0.000000437 26 6 0.000000101 -0.000000670 -0.000000561 27 6 -0.000000156 -0.000000248 -0.000000433 28 6 0.000000009 -0.000000723 -0.000000545 29 6 -0.000000079 -0.000000172 -0.000000446 30 6 0.000000034 -0.000000403 -0.000000538 31 6 -0.000000002 -0.000000483 -0.000000661 32 1 -0.000000020 -0.000000100 -0.000000252 33 1 0.000000223 -0.000000205 0.000000254 34 1 0.000000223 -0.000000228 0.000000252 35 1 -0.000000344 0.000000312 -0.000000370 36 1 -0.000000336 0.000000422 -0.000000301 37 1 -0.000000363 0.000000152 -0.000000617 38 1 -0.000000037 0.000000312 0.000000292 39 1 -0.000000210 0.000000710 0.000000293 40 1 -0.000000020 0.000000323 0.000000358 41 1 -0.000000312 0.000001029 0.000000457 42 1 0.000000417 -0.000000097 0.000000698 43 1 0.000000182 -0.000000857 -0.000000499 44 1 0.000000306 0.000000493 0.000001107 45 1 0.000000133 -0.000000839 -0.000000713 46 1 -0.000000133 -0.000000035 -0.000000276 47 1 0.000000105 -0.000000862 -0.000000740 48 1 -0.000000158 -0.000000012 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000079 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 7.73D-12 DEPred=-2.22D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.62666016D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.044402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671849 2.621702 2 9 0 -3.554168 -0.958771 1.771966 3 9 0 -6.963782 -0.889613 -1.441936 4 8 0 -0.771348 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745708 6 7 0 1.547139 -1.082997 0.259974 7 7 0 -1.827009 2.687798 -0.372871 8 7 0 -3.686368 3.488531 0.624296 9 7 0 8.584636 0.992323 -1.721474 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771249 0.483796 17 6 0 -3.423572 -0.236789 -1.772292 18 6 0 2.643293 -0.980274 1.083770 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761708 -0.391403 -2.121650 21 6 0 -3.218925 2.462674 1.314822 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805269 3.579437 -0.398370 26 6 0 5.127239 -0.656736 1.224543 27 6 0 3.959580 -0.086134 -0.813463 28 6 0 6.326035 -0.253739 0.657981 29 6 0 5.153749 0.318091 -1.390304 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048735 1.149662 34 1 0 -1.717347 0.385034 1.985323 35 1 0 -0.124128 -2.144596 -1.658519 36 1 0 -1.791734 -2.677197 -1.356498 37 1 0 -0.434534 -3.527911 -0.590890 38 1 0 -0.965739 1.199987 -1.302738 39 1 0 -2.690565 0.027780 -2.526458 40 1 0 -5.988687 -1.203347 0.958382 41 1 0 -5.104446 -0.247457 -3.140513 42 1 0 -3.640789 2.041824 2.216535 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874537 4.321620 -1.181317 45 1 0 5.129658 -1.051908 2.235740 46 1 0 3.029804 -0.028413 -1.369671 47 1 0 7.251785 -0.321590 1.220402 48 1 0 5.173443 0.698062 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440691 0.000000 3 F 8.749959 4.686088 0.000000 4 O 4.561881 4.266599 6.299272 0.000000 5 N 4.998693 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322113 8.681571 3.059376 4.790870 7 N 5.881584 4.569559 6.350371 2.794803 1.350379 8 N 7.089622 4.594902 5.846273 4.737959 2.188973 9 N 9.349293 12.781293 15.664390 9.398598 11.012357 10 C 3.820459 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124266 6.366441 2.394038 3.813389 12 C 3.595803 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422604 2.827449 14 C 3.952135 4.155617 6.402100 2.813289 4.995241 15 C 1.751119 4.152746 7.824662 2.990882 4.283516 16 C 5.221352 1.355458 3.593669 3.736208 3.317148 17 C 6.224930 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235591 9.933947 4.302825 5.604726 19 C 6.536345 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138257 4.575355 21 C 5.875439 3.468091 5.732495 4.168688 1.342215 22 C 1.714180 5.991262 10.126174 5.050912 5.788780 23 C 7.489453 3.597265 1.340750 4.996212 4.862263 24 C 3.978296 7.599005 11.068320 5.074722 6.554350 25 C 7.021859 5.085916 6.193114 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710972 27 C 4.964234 7.993895 10.970889 4.760776 6.592028 28 C 6.083332 9.967770 13.469715 7.361040 8.720211 29 C 6.283836 9.351906 12.177675 5.927719 7.744675 30 C 6.763166 10.262519 13.379632 7.139474 8.738386 31 C 8.188652 11.647221 14.626433 8.360957 9.972916 32 H 2.800027 2.384951 6.071041 3.308501 4.055947 33 H 3.263180 3.879403 7.413987 2.555993 2.075309 34 H 3.271474 2.285879 6.394992 3.353958 2.058681 35 H 4.393228 4.993955 6.957209 2.513475 5.170053 36 H 4.824477 3.980760 5.472919 3.098699 5.121837 37 H 3.893426 4.681419 7.093375 3.842264 5.910777 38 H 5.155370 4.562237 6.353135 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326630 3.857008 40 H 6.952599 2.578492 2.609744 5.840171 5.030387 41 H 8.334069 5.200171 2.598972 4.761441 5.393760 42 H 5.761699 3.034587 5.746305 4.830505 2.129496 43 H 2.451892 6.798777 11.086208 6.084876 6.591287 44 H 7.968125 6.088210 6.629238 4.586617 3.127187 45 H 4.444326 8.696700 12.641319 6.965183 7.982948 46 H 4.883532 7.354192 10.030885 3.813617 5.903882 47 H 6.790837 10.838766 14.473875 8.408003 9.645171 48 H 7.106844 9.817264 12.278599 6.077106 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099438 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179294 2.946704 4.380062 10.275988 0.000000 11 C 2.480919 4.441431 5.821289 10.016625 1.556886 12 C 3.535547 2.417335 3.596275 10.313191 1.549554 13 C 4.624163 3.312941 4.119684 11.709762 1.531702 14 C 3.005867 5.362143 6.863086 10.066798 2.545156 15 C 1.295822 4.891483 6.452983 8.858219 2.527076 16 C 5.492513 4.138800 4.269166 12.831147 2.571201 17 C 5.436372 3.613946 4.437421 12.071055 2.543256 18 C 1.375043 5.963233 7.761826 6.860035 4.371308 19 C 6.824710 5.032819 4.720271 14.123172 3.861225 20 C 6.778789 4.599149 4.873445 13.423850 3.838359 21 C 6.033229 2.199185 1.322011 12.276199 3.504233 22 C 2.313607 6.414441 7.919995 7.772184 4.748264 23 C 7.356621 5.202485 4.986722 14.370198 4.327774 24 C 2.446590 6.672723 8.631299 5.392573 5.466036 25 C 6.412111 1.323882 1.352939 11.754731 4.038002 26 C 3.732186 7.880305 9.758238 4.832391 6.767385 27 C 2.822388 6.432219 8.561887 4.835152 5.497386 28 C 4.866614 8.728541 10.688963 3.509380 7.856293 29 C 4.206435 7.441886 9.605101 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929216 5.928090 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330949 2.162198 34 H 3.973514 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282493 7.045064 9.256716 2.813202 36 H 4.037639 5.454534 6.747547 11.012158 2.760224 37 H 3.260154 6.373505 7.828254 10.151658 3.496611 38 H 3.737465 1.954488 4.043849 9.561805 1.929021 39 H 5.191932 3.529782 4.784942 11.344976 2.702395 40 H 7.569077 5.850881 5.236985 14.979463 4.725561 41 H 7.516983 5.197803 5.490203 13.818166 4.710258 42 H 6.364529 3.226778 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130106 2.102444 2.147869 11.945234 4.873144 45 H 4.091340 8.317780 10.046624 5.636957 7.075445 46 H 2.442577 5.653322 7.839118 5.658783 4.695881 47 H 5.834822 9.696362 11.598084 3.486759 8.845923 48 H 4.840881 7.556613 9.770913 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169301 3.068215 1.394733 3.857401 4.481200 17 C 3.548292 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447795 4.372079 2.449344 4.878695 5.821729 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798993 2.525110 3.396483 5.990207 5.385981 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151219 6.637891 8.276401 6.579995 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549914 6.958978 8.211051 6.628837 5.493886 30 C 7.514187 7.898432 9.341687 7.676710 6.294983 31 C 8.887421 9.217870 10.634233 8.980395 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174952 2.608767 34 H 2.741322 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412246 2.710992 3.772948 3.728035 39 H 3.724197 3.888081 2.128570 3.580768 4.896370 40 H 5.168286 5.049474 3.426655 5.672218 6.472998 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959784 2.864006 3.700779 6.235155 5.545712 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065646 6.081795 4.610908 3.695186 47 H 8.283088 8.673891 10.361679 8.624001 6.869062 48 H 7.013772 7.379135 8.447629 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106003 6.802416 4.128212 4.726021 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862450 7.702588 1.467792 9.215987 9.078859 25 C 4.579967 4.102870 7.257722 5.179113 4.750254 26 C 9.090145 9.070488 2.508881 10.458048 10.443117 27 C 8.026738 7.446676 2.476205 9.327947 8.824138 28 C 10.272508 10.047953 3.777796 11.631088 11.431682 29 C 9.340709 8.603734 3.756219 10.622172 9.967674 30 C 10.389085 9.843684 4.267622 11.710037 11.220752 31 C 11.727429 11.051834 5.697013 13.031871 12.416593 32 H 2.753927 3.832462 4.316582 3.980427 4.803247 33 H 4.122447 4.470816 3.570090 5.448030 5.721976 34 H 2.914798 4.173433 4.657471 4.199276 5.170901 35 H 4.579859 3.813004 4.066253 5.604465 4.979490 36 H 3.405855 2.965025 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559257 38 H 3.984456 2.885438 4.845004 5.035183 4.196728 39 H 3.352777 1.084464 6.519198 3.869825 2.151562 40 H 2.154554 3.869190 8.635772 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316707 4.598913 7.064412 3.955766 5.098715 43 H 7.547695 8.272066 2.218151 8.899717 9.537152 44 H 5.461505 4.629231 7.980422 5.938690 5.163161 45 H 9.233679 9.480848 2.741200 10.605514 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836128 47 H 11.216984 11.087230 4.657331 12.584795 12.469892 48 H 9.665548 8.670944 4.626316 10.889433 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713796 8.820789 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638332 5.231827 7.962367 0.000000 26 C 8.910517 3.036307 11.050022 1.402751 9.138035 27 C 7.909295 3.766187 9.655550 1.402996 7.705317 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056412 4.950161 10.877014 2.424381 8.658307 30 C 10.014961 5.216380 12.062681 2.800119 9.744621 31 C 11.244030 6.622183 13.321774 4.229540 10.822228 32 H 4.794933 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568851 3.887185 34 H 2.649697 4.450336 5.155369 5.915381 4.131559 35 H 6.296464 4.862257 5.744742 4.853030 6.445234 36 H 5.965828 5.804169 4.341031 6.371066 6.410205 37 H 6.875440 4.703481 5.955919 5.380500 7.494788 38 H 3.677342 5.577223 5.089496 5.509247 3.140626 39 H 4.578570 7.200831 3.377344 7.303191 4.142002 40 H 4.608508 8.508621 2.163202 9.947131 5.903384 41 H 5.545269 9.382659 2.145224 9.744563 5.239339 42 H 1.080819 6.883918 4.799571 8.189709 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473989 5.779869 8.548412 1.081036 45 H 9.104900 2.747009 11.315088 2.163252 9.557770 46 H 7.242833 4.021114 8.730739 2.146168 6.928787 47 H 10.834980 5.085873 13.139140 3.409993 10.907923 48 H 9.348606 5.891266 11.011171 3.410030 8.717575 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683121 4.819737 6.764279 6.054502 6.927089 34 H 6.965086 6.346866 8.177155 7.655801 8.485123 35 H 6.172733 4.650598 7.109580 5.830330 6.966607 36 H 7.656123 6.331359 8.708011 7.563903 8.671660 37 H 6.517113 5.586019 7.614800 6.830791 7.755654 38 H 6.852660 5.113929 7.689455 6.183327 7.402097 39 H 8.698082 6.868170 9.566555 7.931480 9.229648 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131424 9.359368 12.045103 10.421787 11.726093 42 H 9.227382 8.454272 10.345834 9.660457 10.545995 43 H 2.935381 4.308818 4.267098 5.311023 5.297217 44 H 9.726284 8.140563 10.438747 8.973588 10.097070 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588695 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533273 1.776454 37 H 9.063128 2.488743 4.898482 4.857327 1.774752 38 H 8.563019 4.032642 2.547381 3.469930 3.467150 39 H 10.368892 4.279432 4.505827 4.629358 3.472626 40 H 13.870788 4.519250 6.127352 4.671393 6.490544 41 H 12.856726 5.778098 6.575076 6.176300 5.531637 42 H 11.823681 4.719351 3.650928 2.549126 6.701423 43 H 6.632349 5.176369 4.580337 5.216322 5.924737 44 H 11.079105 6.855833 4.775706 5.182992 7.043040 45 H 4.584758 6.848551 5.916259 7.000642 6.630346 46 H 4.602419 5.546944 4.307106 5.827724 3.809062 47 H 2.670549 8.961739 7.668965 9.029382 8.125001 48 H 2.672845 8.031245 6.531335 8.177533 6.058461 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810606 0.000000 39 H 3.081169 4.634548 2.417971 0.000000 40 H 5.014510 6.217110 6.009882 4.953523 0.000000 41 H 4.478885 6.250603 4.754094 2.505922 4.300761 42 H 6.201188 7.013106 4.499985 5.239779 4.198418 43 H 6.851317 5.681491 6.554666 8.256400 9.349852 44 H 7.084249 8.241198 3.660989 4.503367 6.693392 45 H 7.965639 6.714214 7.399035 9.219552 11.192505 46 H 5.501223 4.985441 4.180648 5.836432 9.387943 47 H 9.694046 8.522956 8.729784 10.630679 13.272387 48 H 7.810843 7.252994 6.257837 7.893428 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006751 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300123 2.293881 10.228304 0.000000 46 H 8.327658 7.851342 4.769598 7.336178 4.296035 47 H 13.103417 11.190450 4.728489 11.396054 2.463270 48 H 10.347333 10.043503 6.330154 8.910783 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832869479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8289260940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2982 209. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000170 -0.000000296 2 9 0.000000149 -0.000000036 0.000000045 3 9 -0.000000219 0.000000865 0.000000488 4 8 0.000000135 0.000000400 0.000000136 5 7 0.000000434 0.000000085 0.000000559 6 7 -0.000000041 0.000000197 -0.000000254 7 7 -0.000000203 -0.000000306 0.000000204 8 7 -0.000000199 -0.000000352 0.000000492 9 7 -0.000000051 -0.000000464 -0.000000648 10 6 -0.000000077 0.000000219 0.000000129 11 6 -0.000000031 -0.000000016 -0.000000198 12 6 0.000000212 -0.000000180 0.000000290 13 6 -0.000000176 0.000000298 0.000000432 14 6 -0.000000361 0.000000218 -0.000000429 15 6 -0.000000036 -0.000000884 -0.000000338 16 6 -0.000000021 0.000000234 0.000000337 17 6 -0.000000237 0.000000621 0.000000180 18 6 0.000000088 -0.000000212 -0.000000314 19 6 -0.000000047 0.000000418 0.000000291 20 6 -0.000000266 0.000000805 0.000000352 21 6 0.000000536 0.000000280 0.000001046 22 6 0.000000258 -0.000001205 -0.000000681 23 6 -0.000000147 0.000000695 0.000000487 24 6 -0.000000083 -0.000000393 -0.000000503 25 6 0.000001017 0.000000947 0.000001639 26 6 0.000000036 -0.000000723 -0.000000639 27 6 0.000000012 -0.000000155 -0.000000326 28 6 0.000000094 -0.000000651 -0.000000732 29 6 -0.000000099 -0.000000229 -0.000000390 30 6 -0.000000096 -0.000000484 -0.000000550 31 6 -0.000000097 -0.000000391 -0.000000502 32 1 -0.000000126 -0.000000043 -0.000000193 33 1 0.000000204 -0.000000205 0.000000221 34 1 0.000000245 -0.000000256 0.000000242 35 1 -0.000000323 0.000000314 -0.000000396 36 1 -0.000000368 0.000000380 -0.000000358 37 1 -0.000000343 0.000000124 -0.000000615 38 1 0.000000030 0.000000333 0.000000384 39 1 -0.000000250 0.000000691 0.000000251 40 1 0.000000015 0.000000336 0.000000342 41 1 -0.000000304 0.000001034 0.000000441 42 1 0.000000384 -0.000000131 0.000000791 43 1 0.000000244 -0.000000951 -0.000000536 44 1 0.000000244 0.000000429 0.000001097 45 1 0.000000127 -0.000000935 -0.000000637 46 1 -0.000000110 0.000000002 -0.000000287 47 1 0.000000093 -0.000000895 -0.000000734 48 1 -0.000000153 -0.000000001 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000100 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.77D-11 DEPred=-3.04D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.64668146D-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= 1.87245821D-03 Quartic linear search produced a step of -0.73422. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 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0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 0.00000 1.91152 A5 2.26871 0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 0.00000 1.93708 A12 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 -0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 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0.00000 -0.00138 D100 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00001 -3.11785 D105 3.13095 -0.00000 -0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 -0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 -0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 -0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 -0.00000 -0.00000 -0.00001 3.12287 D112 -0.01191 -0.00000 -0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.776087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671819 2.621713 2 9 0 -3.554167 -0.958762 1.771970 3 9 0 -6.963780 -0.889625 -1.441934 4 8 0 -0.771346 0.245912 -1.229451 5 7 0 -2.101970 1.983031 0.745696 6 7 0 1.547139 -1.082998 0.259977 7 7 0 -1.827011 2.687795 -0.372886 8 7 0 -3.686374 3.488528 0.624271 9 7 0 8.584636 0.992325 -1.721470 10 6 0 -1.491788 -0.228672 -0.118115 11 6 0 -0.879068 -1.600215 0.290953 12 6 0 -1.349061 0.787616 1.042878 13 6 0 -2.971507 -0.419824 -0.464533 14 6 0 -0.803572 -2.548627 -0.906777 15 6 0 0.480111 -1.430928 0.907703 16 6 0 -3.931949 -0.771247 0.483798 17 6 0 -3.423571 -0.236800 -1.772293 18 6 0 2.643293 -0.980268 1.083772 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761707 -0.391417 -2.121650 21 6 0 -3.218929 2.462677 1.314805 22 6 0 2.395879 -1.261413 2.404876 23 6 0 -5.668767 -0.737687 -1.129737 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805272 3.579432 -0.398391 26 6 0 5.127249 -0.656804 1.224519 27 6 0 3.959570 -0.086067 -0.813439 28 6 0 6.326046 -0.253806 0.657958 29 6 0 5.153739 0.318160 -1.390278 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579642 0.653816 -1.243926 32 1 0 -1.545338 -2.022937 1.050778 33 1 0 -0.293428 1.048742 1.149656 34 1 0 -1.717346 0.385044 1.985321 35 1 0 -0.124131 -2.144607 -1.658508 36 1 0 -1.791735 -2.677208 -1.356480 37 1 0 -0.434533 -3.527915 -0.590869 38 1 0 -0.965737 1.199980 -1.302744 39 1 0 -2.690563 0.027765 -2.526460 40 1 0 -5.988686 -1.203344 0.958386 41 1 0 -5.104445 -0.247476 -3.140514 42 1 0 -3.640794 2.041830 2.216519 43 1 0 3.077526 -1.238482 3.243623 44 1 0 -2.874539 4.321610 -1.181342 45 1 0 5.129675 -1.052035 2.235693 46 1 0 3.029787 -0.028296 -1.369629 47 1 0 7.251804 -0.321711 1.220359 48 1 0 5.173426 0.698182 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561875 4.266598 6.299273 0.000000 5 N 4.998681 3.437478 6.055995 2.947770 0.000000 6 N 2.562567 5.322113 8.681570 3.059374 4.790872 7 N 5.881573 4.569557 6.350370 2.794803 1.350379 8 N 7.089611 4.594896 5.846265 4.737957 2.188973 9 N 9.349289 12.781291 15.664391 9.398597 11.012355 10 C 3.820453 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595793 2.905839 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422605 2.827448 14 C 3.952139 4.155614 6.402097 2.813291 4.995241 15 C 1.751119 4.152745 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224927 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235590 9.933945 4.302822 5.604726 19 C 6.536342 2.339567 2.346901 4.867274 4.346966 20 C 7.380439 4.115860 2.357828 4.138259 4.575355 21 C 5.875428 3.468086 5.732491 4.168686 1.342215 22 C 1.714180 5.991261 10.126174 5.050908 5.788777 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978295 7.599005 11.068318 5.074720 6.554351 25 C 7.021848 5.085913 6.193113 3.992477 2.086161 26 C 4.709569 8.703900 12.383746 6.452154 7.711006 27 C 4.964231 7.993884 10.970884 4.760761 6.591991 28 C 6.083331 9.967778 13.469718 7.361046 8.720240 29 C 6.283832 9.351896 12.177672 5.927707 7.744643 30 C 6.763163 10.262518 13.379632 7.139473 8.738385 31 C 8.188649 11.647220 14.626433 8.360956 9.972914 32 H 2.800028 2.384949 6.071040 3.308502 4.055946 33 H 3.263169 3.879403 7.413987 2.555991 2.075309 34 H 3.271463 2.285879 6.394993 3.353958 2.058681 35 H 4.393233 4.993952 6.957205 2.513475 5.170052 36 H 4.824480 3.980757 5.472916 3.098703 5.121837 37 H 3.893433 4.681418 7.093374 3.842265 5.910776 38 H 5.155361 4.562236 6.353137 0.976425 2.469879 39 H 6.418757 4.493945 4.503130 2.326632 3.857008 40 H 6.952597 2.578492 2.609744 5.840172 5.030385 41 H 8.334066 5.200171 2.598972 4.761443 5.393759 42 H 5.761688 3.034581 5.746298 4.830503 2.129496 43 H 2.451894 6.798776 11.086207 6.084869 6.591279 44 H 7.968114 6.088208 6.629236 4.586617 3.127186 45 H 4.444326 8.696714 12.641320 6.965194 7.983007 46 H 4.883528 7.354172 10.030877 3.813587 5.903809 47 H 6.790837 10.838778 14.473879 8.408014 9.645218 48 H 7.106840 9.817250 12.278594 6.077088 8.032460 6 7 8 9 10 6 N 0.000000 7 N 5.099439 0.000000 8 N 6.958536 2.256708 0.000000 9 N 7.599965 10.634646 12.740142 0.000000 10 C 3.179294 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441431 5.821286 10.016627 1.556886 12 C 3.535549 2.417334 3.596275 10.313189 1.549554 13 C 4.624163 3.312940 4.119678 11.709762 1.531702 14 C 3.005866 5.362143 6.863082 10.066804 2.545157 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492513 4.138798 4.269160 12.831146 2.571201 17 C 5.436371 3.613945 4.437415 12.071055 2.543256 18 C 1.375043 5.963234 7.761827 6.860034 4.371307 19 C 6.824709 5.032818 4.720264 14.123172 3.861224 20 C 6.778788 4.599148 4.873437 13.423850 3.838359 21 C 6.033231 2.199185 1.322011 12.276198 3.504230 22 C 2.313608 6.414437 7.919993 7.772180 4.748262 23 C 7.356620 5.202484 4.986714 14.370199 4.327774 24 C 2.446590 6.672725 8.631302 5.392572 5.466035 25 C 6.412112 1.323881 1.352939 11.754729 4.038001 26 C 3.732180 7.880341 9.758280 4.832391 6.767394 27 C 2.822396 6.432178 8.561846 4.835151 5.497374 28 C 4.866610 8.728573 10.689002 3.509380 7.856300 29 C 4.206441 7.441849 9.605063 3.512157 6.788259 30 C 5.059976 8.535945 10.622203 2.592457 7.869072 31 C 6.455179 9.663379 11.766430 1.163035 9.183522 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953562 2.712288 4.211968 9.330947 2.162197 34 H 3.973515 3.297852 3.919329 10.965397 2.202718 35 H 2.756944 5.282493 7.045060 9.256724 2.813202 36 H 4.037638 5.454535 6.747542 11.012165 2.760225 37 H 3.260151 6.373505 7.828251 10.151663 3.496611 38 H 3.737464 1.954487 4.043847 9.561804 1.929021 39 H 5.191931 3.529782 4.784937 11.344978 2.702396 40 H 7.569076 5.850879 5.236977 14.979463 4.725561 41 H 7.516981 5.197803 5.490196 13.818167 4.710258 42 H 6.364531 3.226778 2.151805 12.886829 3.901784 43 H 3.356844 7.249087 8.657712 7.743184 5.761912 44 H 7.130108 2.102444 2.147869 11.945233 4.873143 45 H 4.091329 8.317841 10.046696 5.636959 7.075458 46 H 2.442592 5.653240 7.839037 5.658782 4.695857 47 H 5.834817 9.696413 11.598146 3.486759 8.845936 48 H 4.840890 7.556550 9.770846 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857398 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851267 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878692 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480862 6.144152 4.781261 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476766 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466712 6.132155 26 C 6.151213 6.637916 8.276407 6.579974 4.721815 27 C 5.188906 5.691291 6.947875 5.362876 4.108238 28 C 7.339018 7.754997 9.366539 7.651540 5.968496 29 C 6.549921 6.958954 8.211044 6.628861 5.493890 30 C 7.514188 7.898431 9.341686 7.676714 6.294983 31 C 8.887423 9.217869 10.634233 8.980400 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219673 3.047594 35 H 2.160253 4.170836 3.536666 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710992 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896369 40 H 5.168284 5.049473 3.426655 5.672215 6.472997 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864005 3.700774 6.235151 5.545710 43 H 4.950126 5.342567 7.142228 5.831400 3.498589 44 H 6.420092 4.445600 4.796292 7.180839 6.979218 45 H 6.339361 6.839673 8.562713 6.878831 4.850316 46 H 4.528532 5.065590 6.081778 4.610959 3.695195 47 H 8.283082 8.673925 10.361688 8.623975 6.869057 48 H 7.013782 7.379096 8.447618 6.965366 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746606 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090457 2.427455 0.000000 21 C 3.414269 4.105999 6.802418 4.128206 4.726017 22 C 6.631155 7.236336 1.373161 7.992096 8.513363 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862449 7.702587 1.467792 9.215987 9.078858 25 C 4.579964 4.102868 7.257722 5.179111 4.750252 26 C 9.090151 9.070491 2.508880 10.458053 10.443118 27 C 8.026729 7.446670 2.476205 9.327940 8.824133 28 C 10.272514 10.047957 3.777795 11.631093 11.431685 29 C 9.340701 8.603729 3.756219 10.622166 9.967671 30 C 10.389085 9.843684 4.267620 11.710037 11.220752 31 C 11.727428 11.051835 5.697012 13.031871 12.416593 32 H 2.753926 3.832463 4.316581 3.980426 4.803247 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914798 4.173434 4.657471 4.199277 5.170902 35 H 4.579855 3.813001 4.066253 5.604462 4.979487 36 H 3.405852 2.965025 5.338905 4.190251 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984456 2.885439 4.845002 5.035184 4.196729 39 H 3.352777 1.084464 6.519197 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854886 3.402778 1.084561 42 H 3.316700 4.598909 7.064414 3.955758 5.098710 43 H 7.547694 8.272064 2.218150 8.899716 9.537150 44 H 5.461503 4.629229 7.980422 5.938687 5.163158 45 H 9.233689 9.480852 2.741198 10.605521 10.828770 46 H 7.242440 6.469268 2.659850 8.498589 7.836119 47 H 11.216994 11.087236 4.657330 12.584803 12.469896 48 H 9.665537 8.670936 4.626316 10.889424 9.998770 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807851 2.538194 9.735806 0.000000 25 C 2.086456 7.638328 5.231825 7.962369 0.000000 26 C 8.910555 3.036310 11.050024 1.402751 9.138075 27 C 7.909258 3.766181 9.655544 1.402996 7.705273 28 C 9.945716 4.417375 12.136949 2.424392 9.959445 29 C 9.056378 4.950155 10.877009 2.424381 8.658267 30 C 10.014961 5.216376 12.062681 2.800118 9.744620 31 C 11.244030 6.622179 13.321774 4.229539 10.822227 32 H 4.794930 4.236353 4.838304 5.688421 5.922336 33 H 3.253466 3.760952 6.105836 4.568853 3.887185 34 H 2.649698 4.450333 5.155370 5.915381 4.131559 35 H 6.296461 4.862259 5.744738 4.853031 6.445233 36 H 5.965824 5.804170 4.341029 6.371066 6.410205 37 H 6.875438 4.703483 5.955918 5.380498 7.494787 38 H 3.677341 5.577218 5.089497 5.509245 3.140626 39 H 4.578568 7.200829 3.377344 7.303190 4.142001 40 H 4.608503 8.508621 2.163202 9.947131 5.903382 41 H 5.545265 9.382658 2.145225 9.744562 5.239338 42 H 1.080819 6.883917 4.799565 8.189712 3.146438 43 H 7.554089 1.081048 9.791564 2.946807 8.431125 44 H 3.131292 8.473985 5.779867 8.548414 1.081036 45 H 9.104966 2.747017 11.315091 2.163251 9.557838 46 H 7.242760 4.021106 8.730729 2.146168 6.928702 47 H 10.835035 5.085875 13.139146 3.409993 10.907981 48 H 9.348547 5.891258 11.011165 3.410030 8.717505 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077302 7.504473 8.383432 33 H 5.683153 4.819702 6.764305 6.054473 6.927088 34 H 6.965109 6.346840 8.177174 7.655779 8.485121 35 H 6.172713 4.650628 7.109565 5.830358 6.966612 36 H 7.656104 6.331384 8.707997 7.563926 8.671664 37 H 6.517081 5.586054 7.614775 6.830822 7.755656 38 H 6.852678 5.113902 7.689470 6.183305 7.402095 39 H 8.698084 6.868164 9.566559 7.931476 9.229649 40 H 11.132544 10.166389 12.354938 11.488465 12.522100 41 H 11.131425 9.359364 12.045105 10.421785 11.726093 42 H 9.227420 8.454237 10.345867 9.660426 10.545996 43 H 2.935386 4.308806 4.267098 5.311010 5.297209 44 H 9.726325 8.140518 10.438785 8.973546 10.097070 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238351 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255810 4.713275 0.000000 36 H 9.946411 2.506725 4.733745 4.533272 1.776454 37 H 9.063132 2.488745 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629359 3.472624 40 H 13.870787 4.519249 6.127352 4.671393 6.490540 41 H 12.856727 5.778099 6.575076 6.176302 5.531634 42 H 11.823681 4.719346 3.650929 2.549126 6.701418 43 H 6.632339 5.176371 4.580330 5.216317 5.924741 44 H 11.079104 6.855831 4.775705 5.182992 7.043039 45 H 4.584759 6.848537 5.916315 7.000684 6.630308 46 H 4.602419 5.546956 4.307036 5.827676 3.809123 47 H 2.670549 8.961731 7.669006 9.029414 8.124976 48 H 2.672845 8.031255 6.531286 8.177496 6.058505 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810607 0.000000 39 H 3.081172 4.634549 2.417973 0.000000 40 H 5.014506 6.217108 6.009883 4.953523 0.000000 41 H 4.478885 6.250603 4.754096 2.505922 4.300761 42 H 6.201182 7.013102 4.499983 5.239775 4.198410 43 H 6.851320 5.681496 6.554657 8.256397 9.349852 44 H 7.084250 8.241198 3.660989 4.503365 6.693390 45 H 7.965601 6.714152 7.399064 9.219554 11.192513 46 H 5.501271 4.985510 4.180592 5.836421 9.387930 47 H 9.694022 8.522915 8.729810 10.630684 13.272395 48 H 7.810882 7.253046 6.257799 7.893422 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425159 7.546603 0.000000 44 H 5.448613 4.162932 9.269413 0.000000 45 H 11.588274 9.300188 2.293904 10.228374 0.000000 46 H 8.327652 7.851275 4.769582 7.336089 4.296034 47 H 13.103419 11.190503 4.728494 11.396115 2.463272 48 H 10.347330 10.043449 6.330138 8.910707 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489713 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839235466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295626146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3352 2942. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000000417 -0.000000342 2 9 0.000000103 -0.000000041 0.000000154 3 9 -0.000000219 0.000000868 0.000000504 4 8 -0.000000015 0.000000308 0.000000125 5 7 0.000000221 0.000000039 0.000000642 6 7 -0.000000151 -0.000000046 -0.000000308 7 7 0.000000143 0.000000079 0.000000502 8 7 0.000000242 -0.000000000 0.000000894 9 7 -0.000000088 -0.000000434 -0.000000597 10 6 -0.000000014 0.000000108 0.000000115 11 6 -0.000000101 0.000000007 -0.000000231 12 6 0.000000185 -0.000000088 0.000000289 13 6 -0.000000108 0.000000332 0.000000205 14 6 -0.000000298 0.000000216 -0.000000415 15 6 0.000000051 -0.000000315 -0.000000357 16 6 -0.000000021 0.000000239 0.000000254 17 6 -0.000000195 0.000000625 0.000000288 18 6 -0.000000033 -0.000000370 -0.000000448 19 6 -0.000000055 0.000000414 0.000000345 20 6 -0.000000242 0.000000803 0.000000407 21 6 0.000000432 0.000000083 0.000000869 22 6 0.000000205 -0.000000886 -0.000000443 23 6 -0.000000127 0.000000708 0.000000375 24 6 0.000000065 -0.000000456 -0.000000444 25 6 0.000000444 0.000000539 0.000001143 26 6 0.000000067 -0.000000622 -0.000000569 27 6 -0.000000096 -0.000000291 -0.000000432 28 6 0.000000025 -0.000000693 -0.000000621 29 6 -0.000000049 -0.000000200 -0.000000413 30 6 -0.000000007 -0.000000427 -0.000000550 31 6 -0.000000037 -0.000000453 -0.000000603 32 1 -0.000000081 -0.000000074 -0.000000219 33 1 0.000000228 -0.000000197 0.000000248 34 1 0.000000229 -0.000000260 0.000000247 35 1 -0.000000338 0.000000309 -0.000000374 36 1 -0.000000351 0.000000405 -0.000000331 37 1 -0.000000360 0.000000147 -0.000000613 38 1 0.000000005 0.000000323 0.000000355 39 1 -0.000000235 0.000000689 0.000000281 40 1 -0.000000004 0.000000327 0.000000351 41 1 -0.000000310 0.000001031 0.000000452 42 1 0.000000400 -0.000000100 0.000000737 43 1 0.000000221 -0.000000932 -0.000000521 44 1 0.000000277 0.000000455 0.000001093 45 1 0.000000119 -0.000000859 -0.000000673 46 1 -0.000000130 -0.000000016 -0.000000277 47 1 0.000000100 -0.000000865 -0.000000739 48 1 -0.000000160 -0.000000015 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000032 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.55D-12 DEPred=-2.78D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.35054257D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84075 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 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0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.405123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671840 2.621703 2 9 0 -3.554165 -0.958776 1.771965 3 9 0 -6.963783 -0.889611 -1.441934 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745708 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372870 8 7 0 -3.686369 3.488527 0.624294 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934682 0.187750 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218924 2.462671 1.314822 22 6 0 2.395878 -1.261434 2.404870 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579438 -0.398367 26 6 0 5.127237 -0.656730 1.224545 27 6 0 3.959581 -0.086137 -0.813465 28 6 0 6.326034 -0.253734 0.657983 29 6 0 5.153749 0.318087 -1.390306 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293427 1.048732 1.149663 34 1 0 -1.717346 0.385031 1.985323 35 1 0 -0.124128 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356499 37 1 0 -0.434535 -3.527913 -0.590891 38 1 0 -0.965735 1.199988 -1.302736 39 1 0 -2.690567 0.027784 -2.526458 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104449 -0.247451 -3.140511 42 1 0 -3.640790 2.041820 2.216533 43 1 0 3.077525 -1.238519 3.243617 44 1 0 -2.874533 4.321621 -1.181314 45 1 0 5.129656 -1.051899 2.235743 46 1 0 3.029805 -0.028420 -1.369674 47 1 0 7.251783 -0.321582 1.220405 48 1 0 5.173445 0.698054 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998682 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881574 4.569560 6.350370 2.794802 1.350379 8 N 7.089612 4.594902 5.846266 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012356 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021849 5.085919 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710967 27 C 4.964234 7.993893 10.970890 4.760774 6.592028 28 C 6.083332 9.967767 13.469715 7.361036 8.720207 29 C 6.283836 9.351904 12.177676 5.927718 7.744676 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360955 9.972915 32 H 2.800027 2.384946 6.071040 3.308501 4.055945 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993952 6.957211 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893431 4.681414 7.093377 3.842265 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746299 4.830504 2.129497 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968115 6.088213 6.629240 4.586617 3.127186 45 H 4.444326 8.696695 12.641318 6.965179 7.982942 46 H 4.883532 7.354191 10.030886 3.813617 5.903885 47 H 6.790837 10.838762 14.473874 8.407999 9.645165 48 H 7.106844 9.817264 12.278600 6.077105 8.032518 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066798 2.545157 15 C 1.295822 4.891480 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071055 2.543257 18 C 1.375043 5.963229 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778790 4.599147 4.873437 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414438 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672720 8.631297 5.392573 5.466034 25 C 6.412106 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880300 9.758234 4.832391 6.767384 27 C 2.822388 6.432219 8.561888 4.835151 5.497386 28 C 4.866614 8.728537 10.688960 3.509380 7.856291 29 C 4.206435 7.441886 9.605103 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766430 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330949 2.162198 34 H 3.973511 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828251 10.151659 3.496611 38 H 3.737459 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784935 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516984 5.197801 5.490195 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886830 3.901786 43 H 3.356844 7.249095 8.657718 7.743194 5.761916 44 H 7.130102 2.102444 2.147869 11.945232 4.873144 45 H 4.091340 8.317773 10.046618 5.636957 7.075442 46 H 2.442577 5.653325 7.839121 5.658783 4.695882 47 H 5.834823 9.696357 11.598080 3.486759 8.845921 48 H 4.840881 7.556616 9.770917 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132154 26 C 6.151219 6.637887 8.276400 6.579997 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339022 7.754973 9.366532 7.651556 5.968499 29 C 6.549915 6.958979 8.211052 6.628837 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412244 2.710994 3.772949 3.728032 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339374 6.839624 8.562703 6.878874 4.850325 46 H 4.528520 5.065648 6.081795 4.610907 3.695187 47 H 8.283089 8.673887 10.361677 8.624003 6.869062 48 H 7.013772 7.379138 8.447630 6.965326 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802413 4.128210 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257717 5.179116 4.750255 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405853 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332202 5.546784 5.559260 38 H 3.984458 2.885442 4.844999 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064409 3.955762 5.098710 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461507 4.629231 7.980417 5.938692 5.163161 45 H 9.233676 9.480848 2.741200 10.605511 10.828769 46 H 7.242456 6.469282 2.659850 8.498603 7.836130 47 H 11.216981 11.087230 4.657331 12.584793 12.469892 48 H 9.665549 8.670945 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231829 7.962363 0.000000 26 C 8.910513 3.036307 11.050021 1.402751 9.138029 27 C 7.909296 3.766187 9.655551 1.402996 7.705316 28 C 9.945679 4.417375 12.136946 2.424393 9.959403 29 C 9.056413 4.950162 10.877014 2.424381 8.658306 30 C 10.014960 5.216380 12.062681 2.800119 9.744618 31 C 11.244030 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568849 3.887184 34 H 2.649698 4.450334 5.155368 5.915379 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677341 5.577219 5.089500 5.509241 3.140627 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903388 41 H 5.545264 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799566 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473986 5.779871 8.548407 1.081036 45 H 9.104894 2.747008 11.315087 2.163252 9.557761 46 H 7.242836 4.021115 8.730740 2.146168 6.928790 47 H 10.834976 5.085872 13.139140 3.409993 10.907915 48 H 9.348610 5.891266 11.011172 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683116 4.819738 6.764276 6.054503 6.927088 34 H 6.965082 6.346866 8.177152 7.655802 8.485122 35 H 6.172735 4.650597 7.109581 5.830330 6.966607 36 H 7.656125 6.331359 8.708012 7.563902 8.671660 37 H 6.517116 5.586019 7.614803 6.830791 7.755655 38 H 6.852654 5.113926 7.689448 6.183325 7.402093 39 H 8.698083 6.868172 9.566557 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131426 9.359370 12.045104 10.421789 11.726095 42 H 9.227379 8.454273 10.345832 9.660459 10.545995 43 H 2.935379 4.308819 4.267097 5.311024 5.297217 44 H 9.726277 8.140562 10.438741 8.973587 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547378 3.469928 3.467152 39 H 10.368894 4.279434 4.505828 4.629358 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778100 6.575076 6.176299 5.531642 42 H 11.823682 4.719348 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580336 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848551 5.916253 7.000637 6.630349 46 H 4.602419 5.546944 4.307109 5.827726 3.809060 47 H 2.670549 8.961739 7.668961 9.029379 8.125003 48 H 2.672845 8.031245 6.531338 8.177535 6.058459 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634552 2.417976 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754099 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198415 43 H 6.851317 5.681491 6.554662 8.256402 9.349851 44 H 7.084251 8.241199 3.660989 4.503365 6.693396 45 H 7.965641 6.714218 7.399028 9.219553 11.192502 46 H 5.501222 4.985440 4.180647 5.836434 9.387943 47 H 9.694048 8.522959 8.729778 10.630680 13.272384 48 H 7.810842 7.252992 6.257836 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269421 0.000000 45 H 11.588276 9.300118 2.293879 10.228295 0.000000 46 H 8.327661 7.851345 4.769599 7.336180 4.296035 47 H 13.103418 11.190447 4.728487 11.396046 2.463270 48 H 10.347335 10.043506 6.330155 8.910785 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837424646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293815775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2519 2058. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000162 -0.000000787 -0.000000422 2 9 0.000000095 -0.000000029 0.000000173 3 9 -0.000000202 0.000000870 0.000000491 4 8 -0.000000189 0.000000290 0.000000123 5 7 0.000000323 -0.000000037 0.000000484 6 7 0.000000110 -0.000000329 -0.000000331 7 7 0.000000310 0.000000393 0.000000972 8 7 0.000000543 0.000000501 0.000001167 9 7 -0.000000021 -0.000000450 -0.000000657 10 6 -0.000000040 0.000000216 0.000000149 11 6 -0.000000057 -0.000000039 -0.000000178 12 6 0.000000173 -0.000000080 0.000000280 13 6 -0.000000013 0.000000324 0.000000268 14 6 -0.000000324 0.000000264 -0.000000359 15 6 -0.000000223 -0.000000061 -0.000000208 16 6 0.000000014 0.000000245 0.000000222 17 6 -0.000000147 0.000000626 0.000000280 18 6 0.000000172 -0.000000509 -0.000000357 19 6 -0.000000065 0.000000416 0.000000304 20 6 -0.000000219 0.000000811 0.000000342 21 6 0.000000270 -0.000000056 0.000000646 22 6 0.000000052 -0.000000470 -0.000000587 23 6 -0.000000178 0.000000686 0.000000495 24 6 -0.000000123 -0.000000480 -0.000000545 25 6 0.000000067 -0.000000032 0.000000731 26 6 0.000000045 -0.000000692 -0.000000634 27 6 0.000000018 -0.000000179 -0.000000312 28 6 0.000000109 -0.000000699 -0.000000699 29 6 -0.000000180 -0.000000197 -0.000000397 30 6 -0.000000105 -0.000000485 -0.000000536 31 6 -0.000000075 -0.000000389 -0.000000518 32 1 -0.000000045 -0.000000097 -0.000000236 33 1 0.000000172 -0.000000209 0.000000234 34 1 0.000000233 -0.000000209 0.000000239 35 1 -0.000000315 0.000000321 -0.000000409 36 1 -0.000000356 0.000000395 -0.000000334 37 1 -0.000000341 0.000000116 -0.000000630 38 1 -0.000000009 0.000000310 0.000000296 39 1 -0.000000212 0.000000724 0.000000250 40 1 0.000000010 0.000000333 0.000000351 41 1 -0.000000303 0.000001031 0.000000437 42 1 0.000000386 -0.000000144 0.000000777 43 1 0.000000210 -0.000000869 -0.000000512 44 1 0.000000271 0.000000469 0.000001131 45 1 0.000000149 -0.000000922 -0.000000638 46 1 -0.000000099 0.000000006 -0.000000284 47 1 0.000000096 -0.000000900 -0.000000731 48 1 -0.000000148 0.000000004 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.41D-11 DEPred=-2.41D-11 R=-5.86D-01 Trust test=-5.86D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.94038919D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.023984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621710 2 9 0 -3.554166 -0.958762 1.771971 3 9 0 -6.963782 -0.889624 -1.441929 4 8 0 -0.771348 0.245912 -1.229452 5 7 0 -2.101969 1.983031 0.745695 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827008 2.687796 -0.372887 8 7 0 -3.686372 3.488529 0.624269 9 7 0 8.584636 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548626 -0.906780 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236799 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391416 -2.121647 21 6 0 -3.218928 2.462678 1.314803 22 6 0 2.395880 -1.261423 2.404874 23 6 0 -5.668769 -0.737686 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579433 -0.398393 26 6 0 5.127248 -0.656796 1.224523 27 6 0 3.959572 -0.086074 -0.813441 28 6 0 6.326045 -0.253797 0.657962 29 6 0 5.153740 0.318154 -1.390280 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022938 1.050775 33 1 0 -0.293427 1.048742 1.149655 34 1 0 -1.717346 0.385045 1.985320 35 1 0 -0.124130 -2.144604 -1.658510 36 1 0 -1.791735 -2.677205 -1.356484 37 1 0 -0.434533 -3.527914 -0.590873 38 1 0 -0.965738 1.199981 -1.302745 39 1 0 -2.690566 0.027766 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104448 -0.247475 -3.140511 42 1 0 -3.640794 2.041832 2.216516 43 1 0 3.077528 -1.238498 3.243620 44 1 0 -2.874536 4.321611 -1.181344 45 1 0 5.129673 -1.052021 2.235699 46 1 0 3.029789 -0.028309 -1.369633 47 1 0 7.251801 -0.321696 1.220366 48 1 0 5.173428 0.698171 -2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790870 7 N 5.881580 4.569559 6.350373 2.794802 1.350379 8 N 7.089620 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398598 11.012353 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813389 12 C 3.595800 2.905839 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235590 9.933946 4.302825 5.604728 19 C 6.536343 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138258 4.575354 21 C 5.875437 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599004 11.068319 5.074723 6.554351 25 C 7.021856 5.085916 6.193114 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452155 7.711001 27 C 4.964231 7.993884 10.970886 4.760764 6.591994 28 C 6.083331 9.967775 13.469718 7.361047 8.720236 29 C 6.283833 9.351896 12.177674 5.927710 7.744645 30 C 6.763163 10.262517 13.379633 7.139474 8.738383 31 C 8.188649 11.647218 14.626435 8.360958 9.972912 32 H 2.800027 2.384950 6.071039 3.308502 4.055947 33 H 3.263177 3.879402 7.413987 2.555992 2.075308 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957206 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121837 37 H 3.893429 4.681419 7.093375 3.842264 5.910777 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609745 5.840172 5.030387 41 H 8.334068 5.200172 2.598972 4.761443 5.393759 42 H 5.761697 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968122 6.088210 6.629239 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965195 7.983000 46 H 4.883529 7.354174 10.030880 3.813592 5.903816 47 H 6.790837 10.838775 14.473879 8.408015 9.645211 48 H 7.106841 9.817250 12.278596 6.077091 8.032463 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179293 2.946704 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821286 10.016627 1.556886 12 C 3.535547 2.417334 3.596275 10.313187 1.549554 13 C 4.624163 3.312941 4.119678 11.709762 1.531702 14 C 3.005867 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138801 4.269161 12.831146 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963234 7.761829 6.860034 4.371309 19 C 6.824709 5.032821 4.720265 14.123172 3.861224 20 C 6.778789 4.599150 4.873436 13.423852 3.838359 21 C 6.033229 2.199185 1.322011 12.276196 3.504230 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986714 14.370200 4.327774 24 C 2.446590 6.672724 8.631302 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754726 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767394 27 C 2.822394 6.432181 8.561849 4.835151 5.497376 28 C 4.866611 8.728567 10.688996 3.509380 7.856300 29 C 4.206440 7.441850 9.605065 3.512157 6.788260 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455179 9.663375 11.766427 1.163035 9.183522 32 H 3.327501 4.929216 5.928087 10.926735 2.142094 33 H 2.953560 2.712287 4.211968 9.330945 2.162198 34 H 3.973514 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045058 9.256723 2.813202 36 H 4.037639 5.454534 6.747542 11.012164 2.760225 37 H 3.260153 6.373504 7.828251 10.151663 3.496611 38 H 3.737463 1.954486 4.043846 9.561803 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569076 5.850882 5.236980 14.979462 4.725561 41 H 7.516982 5.197804 5.490194 13.818170 4.710258 42 H 6.364530 3.226778 2.151805 12.886827 3.901784 43 H 3.356844 7.249095 8.657722 7.743186 5.761916 44 H 7.130105 2.102444 2.147869 11.945228 4.873142 45 H 4.091330 8.317833 10.046689 5.636959 7.075458 46 H 2.442589 5.653247 7.839045 5.658782 4.695861 47 H 5.834818 9.696405 11.598137 3.486759 8.845935 48 H 4.840888 7.556553 9.770850 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637913 8.276407 6.579977 4.721816 27 C 5.188905 5.691294 6.947877 5.362873 4.108238 28 C 7.339018 7.754994 9.366538 7.651542 5.968497 29 C 6.549920 6.958955 8.211046 6.628858 5.493889 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887423 9.217867 10.634233 8.980400 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959782 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979218 45 H 6.339363 6.839669 8.562713 6.878837 4.850317 46 H 4.528531 5.065596 6.081781 4.610953 3.695193 47 H 8.283083 8.673921 10.361687 8.623979 6.869058 48 H 7.013781 7.379098 8.447620 6.965362 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802419 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579966 4.102867 7.257723 5.179113 4.750252 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570092 5.448029 5.721976 34 H 2.914797 4.173433 4.657473 4.199276 5.170901 35 H 4.579857 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581054 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885440 4.845004 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064416 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980422 5.938690 5.163159 45 H 9.233687 9.480853 2.741198 10.605519 10.828772 46 H 7.242442 6.469272 2.659850 8.498592 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807851 2.538195 9.735807 0.000000 25 C 2.086456 7.638334 5.231826 7.962368 0.000000 26 C 8.910551 3.036309 11.050025 1.402751 9.138070 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945711 4.417375 12.136950 2.424392 9.959439 29 C 9.056380 4.950156 10.877011 2.424381 8.658268 30 C 10.014960 5.216376 12.062682 2.800118 9.744617 31 C 11.244027 6.622179 13.321775 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568853 3.887184 34 H 2.649698 4.450338 5.155369 5.915381 4.131559 35 H 6.296460 4.862258 5.744740 4.853031 6.445231 36 H 5.965824 5.804168 4.341030 6.371066 6.410204 37 H 6.875438 4.703480 5.955918 5.380498 7.494786 38 H 3.677339 5.577223 5.089498 5.509246 3.140624 39 H 4.578565 7.200832 3.377344 7.303193 4.141999 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883924 4.799562 8.189712 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779869 8.548412 1.081036 45 H 9.104959 2.747015 11.315091 2.163251 9.557830 46 H 7.242767 4.021108 8.730732 2.146168 6.928709 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348551 5.891259 11.011167 3.410030 8.717509 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683149 4.819705 6.764302 6.054474 6.927086 34 H 6.965107 6.346842 8.177171 7.655780 8.485120 35 H 6.172716 4.650625 7.109567 5.830355 6.966612 36 H 7.656107 6.331381 8.707999 7.563924 8.671664 37 H 6.517085 5.586050 7.614778 6.830819 7.755656 38 H 6.852676 5.113905 7.689469 6.183307 7.402095 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132543 10.166390 12.354937 11.488465 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227416 8.454241 10.345863 9.660428 10.545995 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726319 8.140520 10.438778 8.973547 10.097067 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857328 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467149 39 H 10.368896 4.279432 4.505827 4.629358 3.472625 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823680 4.719348 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916308 7.000679 6.630313 46 H 4.602419 5.546954 4.307043 5.827681 3.809115 47 H 2.670549 8.961732 7.669001 9.029410 8.124979 48 H 2.672845 8.031254 6.531289 8.177499 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417974 0.000000 40 H 5.014508 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754097 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241196 3.660986 4.503363 6.693393 45 H 7.965606 6.714160 7.399062 9.219557 11.192511 46 H 5.501265 4.985502 4.180599 5.836425 9.387932 47 H 9.694026 8.522920 8.729807 10.630686 13.272393 48 H 7.810878 7.253040 6.257803 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425161 7.546613 0.000000 44 H 5.448613 4.162932 9.269423 0.000000 45 H 11.588276 9.300182 2.293900 10.228365 0.000000 46 H 8.327656 7.851282 4.769585 7.336097 4.296035 47 H 13.103421 11.190497 4.728493 11.396105 2.463272 48 H 10.347334 10.043453 6.330140 8.910711 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837221325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293612209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2381 717. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000060 -0.000000289 -0.000000327 2 9 0.000000105 -0.000000046 0.000000139 3 9 -0.000000190 0.000000874 0.000000516 4 8 0.000000058 0.000000289 0.000000162 5 7 0.000000190 0.000000116 0.000000652 6 7 -0.000000235 -0.000000003 -0.000000361 7 7 0.000000059 -0.000000006 0.000000358 8 7 0.000000146 -0.000000198 0.000000843 9 7 -0.000000109 -0.000000419 -0.000000567 10 6 -0.000000010 0.000000089 0.000000057 11 6 -0.000000152 0.000000093 -0.000000230 12 6 0.000000214 -0.000000138 0.000000307 13 6 -0.000000141 0.000000343 0.000000198 14 6 -0.000000268 0.000000194 -0.000000448 15 6 0.000000177 -0.000000489 -0.000000407 16 6 -0.000000039 0.000000236 0.000000269 17 6 -0.000000223 0.000000619 0.000000282 18 6 -0.000000125 -0.000000373 -0.000000481 19 6 -0.000000027 0.000000411 0.000000359 20 6 -0.000000219 0.000000808 0.000000430 21 6 0.000000429 0.000000142 0.000000979 22 6 0.000000205 -0.000000951 -0.000000326 23 6 -0.000000168 0.000000703 0.000000333 24 6 0.000000134 -0.000000413 -0.000000389 25 6 0.000000610 0.000000706 0.000001258 26 6 0.000000096 -0.000000702 -0.000000562 27 6 -0.000000153 -0.000000225 -0.000000449 28 6 0.000000002 -0.000000675 -0.000000579 29 6 -0.000000007 -0.000000203 -0.000000449 30 6 0.000000042 -0.000000398 -0.000000546 31 6 -0.000000026 -0.000000493 -0.000000649 32 1 -0.000000087 -0.000000045 -0.000000213 33 1 0.000000250 -0.000000211 0.000000244 34 1 0.000000234 -0.000000268 0.000000252 35 1 -0.000000352 0.000000303 -0.000000357 36 1 -0.000000348 0.000000407 -0.000000321 37 1 -0.000000364 0.000000153 -0.000000601 38 1 -0.000000013 0.000000337 0.000000365 39 1 -0.000000243 0.000000685 0.000000290 40 1 -0.000000017 0.000000327 0.000000348 41 1 -0.000000312 0.000001030 0.000000458 42 1 0.000000419 -0.000000090 0.000000710 43 1 0.000000206 -0.000000929 -0.000000518 44 1 0.000000282 0.000000457 0.000001075 45 1 0.000000117 -0.000000844 -0.000000717 46 1 -0.000000146 -0.000000038 -0.000000279 47 1 0.000000101 -0.000000860 -0.000000742 48 1 -0.000000161 -0.000000015 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000054 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.27D-12 DEPred=-2.02D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.92614106D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.296525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671838 2.621703 2 9 0 -3.554165 -0.958776 1.771964 3 9 0 -6.963783 -0.889610 -1.441933 4 8 0 -0.771345 0.245918 -1.229450 5 7 0 -2.101968 1.983026 0.745708 6 7 0 1.547138 -1.082994 0.259973 7 7 0 -1.827009 2.687796 -0.372871 8 7 0 -3.686369 3.488526 0.624294 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548623 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423574 -0.236787 -1.772293 18 6 0 2.643291 -0.980272 1.083769 19 6 0 -5.275576 -0.934682 0.187751 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218924 2.462671 1.314822 22 6 0 2.395877 -1.261434 2.404870 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574165 0.501536 25 6 0 -2.805266 3.579438 -0.398367 26 6 0 5.127237 -0.656730 1.224545 27 6 0 3.959580 -0.086137 -0.813465 28 6 0 6.326034 -0.253734 0.657983 29 6 0 5.153749 0.318088 -1.390306 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385031 1.985322 35 1 0 -0.124128 -2.144599 -1.658520 36 1 0 -1.791735 -2.677199 -1.356499 37 1 0 -0.434536 -3.527913 -0.590890 38 1 0 -0.965734 1.199988 -1.302736 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104450 -0.247451 -3.140511 42 1 0 -3.640789 2.041820 2.216534 43 1 0 3.077524 -1.238519 3.243617 44 1 0 -2.874533 4.321621 -1.181314 45 1 0 5.129655 -1.051899 2.235743 46 1 0 3.029805 -0.028419 -1.369674 47 1 0 7.251783 -0.321582 1.220405 48 1 0 5.173445 0.698054 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440683 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998681 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059372 4.790865 7 N 5.881573 4.569559 6.350369 2.794802 1.350379 8 N 7.089610 4.594901 5.846265 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398595 11.012356 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124261 6.366441 2.394038 3.813387 12 C 3.595792 2.905840 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155612 6.402101 2.813291 4.995240 15 C 1.751119 4.152742 7.824661 2.990880 4.283513 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235586 9.933946 4.302821 5.604721 19 C 6.536339 2.339566 2.346901 4.867276 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575353 21 C 5.875426 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788777 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068319 5.074719 6.554346 25 C 7.021847 5.085919 6.193116 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452143 7.710966 27 C 4.964234 7.993892 10.970890 4.760773 6.592027 28 C 6.083332 9.967766 13.469715 7.361036 8.720206 29 C 6.283836 9.351903 12.177676 5.927717 7.744676 30 C 6.763166 10.262516 13.379632 7.139471 8.738383 31 C 8.188652 11.647218 14.626433 8.360955 9.972914 32 H 2.800027 2.384945 6.071040 3.308501 4.055945 33 H 3.263168 3.879402 7.413987 2.555991 2.075309 34 H 3.271462 2.285879 6.394990 3.353957 2.058681 35 H 4.393231 4.993951 6.957211 2.513477 5.170053 36 H 4.824479 3.980756 5.472920 3.098701 5.121837 37 H 3.893432 4.681414 7.093376 3.842266 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326634 3.857006 40 H 6.952593 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761686 3.034587 5.746299 4.830504 2.129497 43 H 2.451892 6.798773 11.086207 6.084874 6.591285 44 H 7.968114 6.088213 6.629240 4.586618 3.127186 45 H 4.444326 8.696694 12.641317 6.965178 7.982941 46 H 4.883532 7.354190 10.030886 3.813616 5.903883 47 H 6.790837 10.838761 14.473874 8.407998 9.645165 48 H 7.106844 9.817263 12.278600 6.077105 8.032517 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179291 2.946702 4.380059 10.275987 0.000000 11 C 2.480918 4.441429 5.821286 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119678 11.709761 1.531703 14 C 3.005869 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613943 4.437414 12.071056 2.543257 18 C 1.375044 5.963229 7.761822 6.860035 4.371306 19 C 6.824708 5.032818 4.720266 14.123171 3.861225 20 C 6.778790 4.599146 4.873436 13.423851 3.838360 21 C 6.033224 2.199186 1.322011 12.276198 3.504231 22 C 2.313607 6.414438 7.919993 7.772185 4.748263 23 C 7.356620 5.202483 4.986715 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466034 25 C 6.412106 1.323881 1.352939 11.754729 4.038002 26 C 3.732186 7.880300 9.758233 4.832391 6.767383 27 C 2.822388 6.432219 8.561887 4.835151 5.497385 28 C 4.866614 8.728537 10.688960 3.509380 7.856291 29 C 4.206435 7.441886 9.605102 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869071 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327502 4.929213 5.928085 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330948 2.162198 34 H 3.973509 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747543 11.012159 2.760225 37 H 3.260157 6.373504 7.828251 10.151660 3.496611 38 H 3.737459 1.954486 4.043848 9.561801 1.929021 39 H 5.191934 3.529779 4.784935 11.344979 2.702397 40 H 7.569074 5.850880 5.236981 14.979462 4.725561 41 H 7.516984 5.197800 5.490194 13.818168 4.710259 42 H 6.364525 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249095 8.657717 7.743194 5.761916 44 H 7.130101 2.102444 2.147869 11.945232 4.873144 45 H 4.091340 8.317774 10.046617 5.636957 7.075442 46 H 2.442577 5.653324 7.839120 5.658783 4.695881 47 H 5.834823 9.696357 11.598079 3.486759 8.845921 48 H 4.840881 7.556616 9.770916 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798990 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132154 26 C 6.151219 6.637886 8.276400 6.579997 4.721820 27 C 5.188900 5.691319 6.947884 5.362851 4.108234 28 C 7.339022 7.754972 9.366532 7.651557 5.968499 29 C 6.549915 6.958978 8.211052 6.628838 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710994 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959781 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339374 6.839623 8.562703 6.878874 4.850325 46 H 4.528520 5.065647 6.081795 4.610907 3.695187 47 H 8.283089 8.673887 10.361677 8.624003 6.869062 48 H 7.013772 7.379137 8.447630 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802412 4.128210 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257717 5.179116 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026737 7.446678 2.476205 9.327946 8.824140 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170900 35 H 4.579858 3.813008 4.066254 5.604465 4.979494 36 H 3.405853 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546783 5.559261 38 H 3.984458 2.885442 4.844998 5.035187 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064408 3.955762 5.098710 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461507 4.629231 7.980416 5.938692 5.163161 45 H 9.233675 9.480848 2.741200 10.605511 10.828769 46 H 7.242456 6.469282 2.659850 8.498602 7.836130 47 H 11.216981 11.087230 4.657331 12.584792 12.469892 48 H 9.665548 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231829 7.962362 0.000000 26 C 8.910511 3.036307 11.050021 1.402751 9.138028 27 C 7.909295 3.766187 9.655550 1.402996 7.705315 28 C 9.945678 4.417375 12.136946 2.424393 9.959403 29 C 9.056412 4.950162 10.877014 2.424381 8.658306 30 C 10.014959 5.216380 12.062681 2.800119 9.744617 31 C 11.244029 6.622183 13.321774 4.229540 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568847 3.887184 34 H 2.649698 4.450333 5.155368 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445237 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494789 38 H 3.677342 5.577219 5.089500 5.509241 3.140627 39 H 4.578567 7.200833 3.377343 7.303193 4.142002 40 H 4.608507 8.508618 2.163202 9.947129 5.903387 41 H 5.545265 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883915 4.799566 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779871 8.548407 1.081036 45 H 9.104893 2.747008 11.315086 2.163252 9.557760 46 H 7.242835 4.021115 8.730740 2.146168 6.928789 47 H 10.834975 5.085872 13.139139 3.409993 10.907915 48 H 9.348609 5.891266 11.011172 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683115 4.819736 6.764275 6.054502 6.927087 34 H 6.965081 6.346865 8.177151 7.655801 8.485121 35 H 6.172735 4.650598 7.109582 5.830331 6.966608 36 H 7.656125 6.331359 8.708012 7.563903 8.671661 37 H 6.517117 5.586020 7.614803 6.830792 7.755656 38 H 6.852653 5.113925 7.689448 6.183324 7.402092 39 H 8.698083 6.868172 9.566557 7.931483 9.229650 40 H 11.132536 10.166395 12.354930 11.488470 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227377 8.454271 10.345830 9.660458 10.545994 43 H 2.935380 4.308819 4.267097 5.311024 5.297217 44 H 9.726277 8.140562 10.438741 8.973587 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318472 0.000000 34 H 9.845520 2.588692 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857324 1.774752 38 H 8.563014 4.032641 2.547378 3.469928 3.467152 39 H 10.368894 4.279434 4.505828 4.629358 3.472632 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823681 4.719347 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580336 5.216320 5.924737 44 H 11.079102 6.855831 4.775705 5.182992 7.043043 45 H 4.584758 6.848551 5.916252 7.000635 6.630349 46 H 4.602419 5.546944 4.307107 5.827725 3.809061 47 H 2.670549 8.961739 7.668960 9.029378 8.125003 48 H 2.672845 8.031246 6.531336 8.177534 6.058460 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081174 4.634553 2.417976 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478890 6.250608 4.754099 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198415 43 H 6.851317 5.681491 6.554662 8.256402 9.349850 44 H 7.084251 8.241199 3.660990 4.503365 6.693395 45 H 7.965641 6.714218 7.399027 9.219553 11.192501 46 H 5.501223 4.985441 4.180646 5.836434 9.387943 47 H 9.694048 8.522960 8.729777 10.630681 13.272383 48 H 7.810843 7.252994 6.257835 7.893431 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588277 9.300116 2.293879 10.228295 0.000000 46 H 8.327661 7.851343 4.769599 7.336179 4.296035 47 H 13.103418 11.190445 4.728488 11.396046 2.463270 48 H 10.347336 10.043505 6.330155 8.910785 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838609400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295000452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2599 193. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000191 -0.000000962 -0.000000437 2 9 0.000000078 -0.000000030 0.000000211 3 9 -0.000000210 0.000000868 0.000000491 4 8 -0.000000258 0.000000277 0.000000102 5 7 0.000000338 -0.000000079 0.000000509 6 7 0.000000134 -0.000000447 -0.000000326 7 7 0.000000396 0.000000514 0.000001135 8 7 0.000000686 0.000000685 0.000001262 9 7 -0.000000022 -0.000000452 -0.000000660 10 6 -0.000000024 0.000000191 0.000000155 11 6 -0.000000050 -0.000000085 -0.000000197 12 6 0.000000130 -0.000000024 0.000000269 13 6 0.000000021 0.000000328 0.000000214 14 6 -0.000000321 0.000000266 -0.000000335 15 6 -0.000000253 0.000000130 -0.000000198 16 6 0.000000019 0.000000244 0.000000190 17 6 -0.000000122 0.000000628 0.000000308 18 6 0.000000191 -0.000000542 -0.000000372 19 6 -0.000000078 0.000000416 0.000000306 20 6 -0.000000225 0.000000807 0.000000347 21 6 0.000000250 -0.000000139 0.000000541 22 6 0.000000043 -0.000000341 -0.000000576 23 6 -0.000000158 0.000000693 0.000000488 24 6 -0.000000117 -0.000000500 -0.000000554 25 6 -0.000000144 -0.000000184 0.000000559 26 6 0.000000037 -0.000000682 -0.000000637 27 6 0.000000007 -0.000000185 -0.000000309 28 6 0.000000101 -0.000000709 -0.000000686 29 6 -0.000000191 -0.000000193 -0.000000385 30 6 -0.000000106 -0.000000488 -0.000000542 31 6 -0.000000058 -0.000000378 -0.000000521 32 1 -0.000000042 -0.000000113 -0.000000240 33 1 0.000000180 -0.000000200 0.000000236 34 1 0.000000230 -0.000000210 0.000000251 35 1 -0.000000315 0.000000327 -0.000000411 36 1 -0.000000355 0.000000399 -0.000000332 37 1 -0.000000345 0.000000126 -0.000000637 38 1 -0.000000010 0.000000299 0.000000290 39 1 -0.000000204 0.000000725 0.000000254 40 1 0.000000010 0.000000332 0.000000354 41 1 -0.000000303 0.000001032 0.000000440 42 1 0.000000379 -0.000000146 0.000000784 43 1 0.000000212 -0.000000860 -0.000000511 44 1 0.000000274 0.000000474 0.000001142 45 1 0.000000147 -0.000000924 -0.000000632 46 1 -0.000000095 0.000000005 -0.000000283 47 1 0.000000099 -0.000000896 -0.000000731 48 1 -0.000000149 0.000000002 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000065 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.59D-11 DEPred=-2.30D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.02836830D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11968 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00001 -0.00001 3.00336 D9 0.01533 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.667924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671834 2.621709 2 9 0 -3.554166 -0.958761 1.771971 3 9 0 -6.963782 -0.889624 -1.441930 4 8 0 -0.771348 0.245912 -1.229452 5 7 0 -2.101969 1.983032 0.745696 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827008 2.687796 -0.372886 8 7 0 -3.686371 3.488531 0.624270 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548625 -0.906780 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931950 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980272 1.083772 19 6 0 -5.275577 -0.934681 0.187756 20 6 0 -4.761709 -0.391416 -2.121647 21 6 0 -3.218927 2.462678 1.314803 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579433 -0.398393 26 6 0 5.127248 -0.656794 1.224523 27 6 0 3.959572 -0.086077 -0.813441 28 6 0 6.326044 -0.253795 0.657963 29 6 0 5.153740 0.318152 -1.390280 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653820 -1.243924 32 1 0 -1.545338 -2.022939 1.050775 33 1 0 -0.293427 1.048741 1.149655 34 1 0 -1.717346 0.385045 1.985321 35 1 0 -0.124130 -2.144604 -1.658510 36 1 0 -1.791735 -2.677205 -1.356484 37 1 0 -0.434533 -3.527914 -0.590874 38 1 0 -0.965738 1.199981 -1.302745 39 1 0 -2.690566 0.027766 -2.526459 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104448 -0.247476 -3.140511 42 1 0 -3.640794 2.041833 2.216517 43 1 0 3.077528 -1.238500 3.243620 44 1 0 -2.874536 4.321611 -1.181344 45 1 0 5.129672 -1.052017 2.235700 46 1 0 3.029789 -0.028313 -1.369634 47 1 0 7.251801 -0.321692 1.220367 48 1 0 5.173428 0.698168 -2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440691 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561881 4.266598 6.299272 0.000000 5 N 4.998693 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322112 8.681570 3.059376 4.790870 7 N 5.881583 4.569559 6.350373 2.794802 1.350379 8 N 7.089623 4.594899 5.846267 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398598 11.012352 10 C 3.820458 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366440 2.394038 3.813389 12 C 3.595803 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155616 6.402098 2.813289 4.995240 15 C 1.751119 4.152745 7.824661 2.990882 4.283516 16 C 5.221351 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235591 9.933946 4.302826 5.604728 19 C 6.536344 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875440 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991262 10.126175 5.050913 5.788783 23 C 7.489452 3.597265 1.340750 4.996212 4.862263 24 C 3.978295 7.599004 11.068319 5.074723 6.554351 25 C 7.021859 5.085915 6.193114 3.992474 2.086161 26 C 4.709569 8.703898 12.383747 6.452155 7.711001 27 C 4.964232 7.993885 10.970886 4.760765 6.591995 28 C 6.083331 9.967776 13.469718 7.361048 8.720235 29 C 6.283833 9.351897 12.177673 5.927711 7.744645 30 C 6.763164 10.262517 13.379633 7.139475 8.738383 31 C 8.188649 11.647219 14.626434 8.360958 9.972911 32 H 2.800027 2.384951 6.071039 3.308502 4.055948 33 H 3.263181 3.879402 7.413987 2.555992 2.075308 34 H 3.271474 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993954 6.957206 2.513474 5.170051 36 H 4.824477 3.980760 5.472917 3.098700 5.121837 37 H 3.893427 4.681420 7.093374 3.842264 5.910777 38 H 5.155369 4.562237 6.353137 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326630 3.857007 40 H 6.952598 2.578492 2.609745 5.840171 5.030387 41 H 8.334068 5.200172 2.598972 4.761442 5.393760 42 H 5.761700 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798778 11.086208 6.084875 6.591289 44 H 7.968125 6.088210 6.629239 4.586615 3.127187 45 H 4.444326 8.696712 12.641320 6.965195 7.982999 46 H 4.883529 7.354175 10.030880 3.813594 5.903818 47 H 6.790836 10.838775 14.473879 8.408015 9.645210 48 H 7.106841 9.817251 12.278596 6.077091 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179294 2.946704 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821287 10.016627 1.556886 12 C 3.535547 2.417334 3.596275 10.313187 1.549554 13 C 4.624163 3.312942 4.119679 11.709762 1.531702 14 C 3.005867 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452983 8.858219 2.527076 16 C 5.492513 4.138801 4.269162 12.831146 2.571201 17 C 5.436372 3.613947 4.437415 12.071056 2.543256 18 C 1.375043 5.963235 7.761829 6.860034 4.371309 19 C 6.824710 5.032821 4.720267 14.123172 3.861224 20 C 6.778789 4.599150 4.873438 13.423852 3.838359 21 C 6.033229 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414443 7.920000 7.772181 4.748265 23 C 7.356620 5.202488 4.986716 14.370199 4.327774 24 C 2.446590 6.672724 8.631302 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754725 4.038000 26 C 3.732181 7.880334 9.758273 4.832391 6.767394 27 C 2.822394 6.432182 8.561850 4.835151 5.497376 28 C 4.866611 8.728566 10.688994 3.509380 7.856300 29 C 4.206440 7.441851 9.605065 3.512157 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327501 4.929216 5.928088 10.926735 2.142094 33 H 2.953560 2.712287 4.211968 9.330945 2.162198 34 H 3.973515 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045059 9.256723 2.813201 36 H 4.037639 5.454535 6.747542 11.012164 2.760225 37 H 3.260153 6.373504 7.828251 10.151663 3.496611 38 H 3.737464 1.954486 4.043846 9.561804 1.929022 39 H 5.191932 3.529783 4.784936 11.344979 2.702396 40 H 7.569076 5.850882 5.236981 14.979462 4.725561 41 H 7.516982 5.197805 5.490197 13.818169 4.710258 42 H 6.364531 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657722 7.743186 5.761917 44 H 7.130105 2.102444 2.147869 11.945227 4.873142 45 H 4.091331 8.317832 10.046686 5.636959 7.075457 46 H 2.442589 5.653250 7.839047 5.658782 4.695861 47 H 5.834818 9.696403 11.598135 3.486759 8.845934 48 H 4.840888 7.556554 9.770851 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878556 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663322 4.366462 5.851268 4.278190 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668650 6.142818 21 C 4.798991 2.525110 3.396479 5.990204 5.385981 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132156 26 C 6.151214 6.637913 8.276407 6.579978 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754994 9.366538 7.651542 5.968497 29 C 6.549920 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887423 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608768 34 H 2.741323 1.088989 2.867492 4.219675 3.047596 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704180 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728035 39 H 3.724197 3.888081 2.128570 3.580767 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608803 5.716213 3.426368 5.364920 6.998277 42 H 4.959782 2.864006 3.700772 6.235152 5.545712 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180837 6.979218 45 H 6.339364 6.839668 8.562713 6.878838 4.850318 46 H 4.528530 5.065597 6.081781 4.610951 3.695193 47 H 8.283083 8.673920 10.361687 8.623980 6.869058 48 H 7.013781 7.379099 8.447620 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802420 4.128207 4.726016 22 C 6.631156 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257724 5.179113 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443119 27 C 8.026731 7.446672 2.476205 9.327941 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340702 8.603731 3.756219 10.622167 9.967673 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697012 13.031871 12.416595 32 H 2.753926 3.832462 4.316581 3.980426 4.803246 33 H 4.122447 4.470816 3.570093 5.448030 5.721976 34 H 2.914798 4.173433 4.657473 4.199276 5.170901 35 H 4.579857 3.813002 4.066253 5.604463 4.979488 36 H 3.405854 2.965024 5.338905 4.190253 3.825055 37 H 4.581054 4.600167 4.332198 5.546785 5.559256 38 H 3.984456 2.885440 4.845005 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598907 7.064416 3.955758 5.098707 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980423 5.938690 5.163160 45 H 9.233687 9.480853 2.741198 10.605520 10.828771 46 H 7.242443 6.469272 2.659850 8.498592 7.836122 47 H 11.216992 11.087236 4.657330 12.584801 12.469897 48 H 9.665538 8.670939 4.626316 10.889426 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807851 2.538195 9.735807 0.000000 25 C 2.086456 7.638335 5.231826 7.962368 0.000000 26 C 8.910550 3.036309 11.050025 1.402751 9.138069 27 C 7.909262 3.766182 9.655546 1.402996 7.705277 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056381 4.950156 10.877011 2.424381 8.658269 30 C 10.014959 5.216376 12.062682 2.800118 9.744617 31 C 11.244027 6.622179 13.321775 4.229539 10.822222 32 H 4.794932 4.236353 4.838303 5.688421 5.922338 33 H 3.253466 3.760959 6.105836 4.568853 3.887185 34 H 2.649698 4.450339 5.155369 5.915381 4.131559 35 H 6.296460 4.862257 5.744740 4.853031 6.445230 36 H 5.965824 5.804168 4.341030 6.371066 6.410203 37 H 6.875438 4.703480 5.955918 5.380498 7.494786 38 H 3.677339 5.577224 5.089497 5.509247 3.140624 39 H 4.578565 7.200832 3.377344 7.303192 4.141999 40 H 4.608504 8.508621 2.163202 9.947131 5.903384 41 H 5.545264 9.382659 2.145225 9.744563 5.239338 42 H 1.080819 6.883924 4.799563 8.189712 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548413 1.081036 45 H 9.104958 2.747015 11.315091 2.163251 9.557828 46 H 7.242769 4.021108 8.730731 2.146168 6.928712 47 H 10.835026 5.085875 13.139146 3.409993 10.907970 48 H 9.348552 5.891259 11.011167 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683148 4.819705 6.764301 6.054475 6.927086 34 H 6.965106 6.346843 8.177171 7.655781 8.485120 35 H 6.172717 4.650623 7.109568 5.830354 6.966612 36 H 7.656108 6.331380 8.707999 7.563923 8.671664 37 H 6.517086 5.586049 7.614779 6.830818 7.755656 38 H 6.852677 5.113907 7.689469 6.183308 7.402096 39 H 8.698086 6.868167 9.566560 7.931479 9.229650 40 H 11.132543 10.166390 12.354937 11.488465 12.522099 41 H 11.131426 9.359367 12.045106 10.421787 11.726095 42 H 9.227415 8.454241 10.345862 9.660429 10.545995 43 H 2.935385 4.308808 4.267098 5.311012 5.297210 44 H 9.726318 8.140522 10.438777 8.973547 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588697 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506725 4.733745 4.533274 1.776454 37 H 9.063132 2.488744 4.898482 4.857328 1.774752 38 H 8.563017 4.032642 2.547380 3.469929 3.467149 39 H 10.368895 4.279432 4.505827 4.629358 3.472624 40 H 13.870787 4.519249 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531635 42 H 11.823679 4.719349 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216324 5.924738 44 H 11.079099 6.855833 4.775705 5.182992 7.043036 45 H 4.584759 6.848540 5.916307 7.000678 6.630314 46 H 4.602419 5.546954 4.307045 5.827682 3.809113 47 H 2.670549 8.961733 7.669000 9.029409 8.124980 48 H 2.672845 8.031254 6.531290 8.177499 6.058499 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081169 4.634547 2.417973 0.000000 40 H 5.014509 6.217110 6.009883 4.953523 0.000000 41 H 4.478884 6.250602 4.754096 2.505922 4.300761 42 H 6.201183 7.013104 4.499982 5.239773 4.198410 43 H 6.851318 5.681491 6.554665 8.256400 9.349853 44 H 7.084247 8.241196 3.660986 4.503364 6.693393 45 H 7.965608 6.714162 7.399062 9.219556 11.192511 46 H 5.501263 4.985499 4.180601 5.836424 9.387932 47 H 9.694026 8.522921 8.729807 10.630686 13.272393 48 H 7.810877 7.253039 6.257804 7.893425 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425161 7.546613 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588276 9.300180 2.293899 10.228364 0.000000 46 H 8.327655 7.851284 4.769585 7.336099 4.296035 47 H 13.103421 11.190495 4.728493 11.396104 2.463272 48 H 10.347333 10.043454 6.330141 8.910713 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835879493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292270496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2196 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2599 193. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000003 -0.000000064 -0.000000304 2 9 0.000000124 -0.000000047 0.000000096 3 9 -0.000000198 0.000000873 0.000000514 4 8 0.000000140 0.000000320 0.000000168 5 7 0.000000174 0.000000163 0.000000662 6 7 -0.000000266 0.000000138 -0.000000347 7 7 -0.000000036 -0.000000171 0.000000137 8 7 -0.000000040 -0.000000438 0.000000708 9 7 -0.000000108 -0.000000420 -0.000000567 10 6 -0.000000021 0.000000098 0.000000060 11 6 -0.000000153 0.000000116 -0.000000217 12 6 0.000000244 -0.000000190 0.000000316 13 6 -0.000000182 0.000000340 0.000000245 14 6 -0.000000280 0.000000189 -0.000000467 15 6 0.000000219 -0.000000706 -0.000000423 16 6 -0.000000039 0.000000235 0.000000309 17 6 -0.000000247 0.000000619 0.000000254 18 6 -0.000000140 -0.000000328 -0.000000473 19 6 -0.000000025 0.000000411 0.000000360 20 6 -0.000000224 0.000000808 0.000000427 21 6 0.000000474 0.000000237 0.000001101 22 6 0.000000233 -0.000001110 -0.000000352 23 6 -0.000000167 0.000000702 0.000000330 24 6 0.000000133 -0.000000390 -0.000000383 25 6 0.000000862 0.000000926 0.000001482 26 6 0.000000103 -0.000000708 -0.000000562 27 6 -0.000000149 -0.000000219 -0.000000452 28 6 0.000000007 -0.000000665 -0.000000597 29 6 0.000000015 -0.000000207 -0.000000448 30 6 0.000000046 -0.000000397 -0.000000545 31 6 -0.000000051 -0.000000500 -0.000000637 32 1 -0.000000101 -0.000000030 -0.000000206 33 1 0.000000243 -0.000000211 0.000000239 34 1 0.000000238 -0.000000270 0.000000241 35 1 -0.000000351 0.000000300 -0.000000358 36 1 -0.000000350 0.000000403 -0.000000326 37 1 -0.000000361 0.000000148 -0.000000596 38 1 -0.000000001 0.000000346 0.000000380 39 1 -0.000000254 0.000000678 0.000000290 40 1 -0.000000016 0.000000328 0.000000346 41 1 -0.000000313 0.000001031 0.000000457 42 1 0.000000425 -0.000000082 0.000000701 43 1 0.000000212 -0.000000945 -0.000000522 44 1 0.000000277 0.000000449 0.000001062 45 1 0.000000114 -0.000000849 -0.000000717 46 1 -0.000000149 -0.000000038 -0.000000280 47 1 0.000000097 -0.000000860 -0.000000744 48 1 -0.000000162 -0.000000017 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000080 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -4.55D-13 DEPred=-2.67D-11 R= 1.70D-02 Trust test= 1.70D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.61815074D-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= 1.87245823D-03 Quartic linear search produced a step of -0.47865. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 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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=-2.337365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671831 2.621708 2 9 0 -3.554165 -0.958767 1.771968 3 9 0 -6.963783 -0.889619 -1.441931 4 8 0 -0.771346 0.245915 -1.229451 5 7 0 -2.101968 1.983029 0.745700 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687795 -0.372881 8 7 0 -3.686371 3.488527 0.624279 9 7 0 8.584636 0.992325 -1.721470 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349060 0.787613 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548625 -0.906785 15 6 0 0.480110 -1.430931 0.907699 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761709 -0.391410 -2.121648 21 6 0 -3.218926 2.462675 1.314811 22 6 0 2.395879 -1.261426 2.404872 23 6 0 -5.668769 -0.737682 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398383 26 6 0 5.127244 -0.656772 1.224531 27 6 0 3.959575 -0.086097 -0.813450 28 6 0 6.326040 -0.253774 0.657970 29 6 0 5.153743 0.318130 -1.390289 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653816 -1.243926 32 1 0 -1.545338 -2.022940 1.050771 33 1 0 -0.293426 1.048738 1.149657 34 1 0 -1.717345 0.385039 1.985321 35 1 0 -0.124130 -2.144603 -1.658514 36 1 0 -1.791735 -2.677204 -1.356489 37 1 0 -0.434535 -3.527914 -0.590879 38 1 0 -0.965736 1.199984 -1.302742 39 1 0 -2.690566 0.027773 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104449 -0.247466 -3.140511 42 1 0 -3.640792 2.041827 2.216523 43 1 0 3.077526 -1.238504 3.243619 44 1 0 -2.874535 4.321615 -1.181332 45 1 0 5.129666 -1.051977 2.235715 46 1 0 3.029795 -0.028349 -1.369648 47 1 0 7.251795 -0.321655 1.220380 48 1 0 5.173434 0.698128 -2.406811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790868 7 N 5.881575 4.569559 6.350371 2.794802 1.350379 8 N 7.089613 4.594899 5.846265 4.737956 2.188973 9 N 9.349291 12.781290 15.664392 9.398596 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402099 2.813291 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468089 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554348 25 C 7.021850 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452150 7.710988 27 C 4.964232 7.993887 10.970887 4.760767 6.592005 28 C 6.083332 9.967771 13.469717 7.361042 8.720225 29 C 6.283834 9.351898 12.177674 5.927712 7.744656 30 C 6.763164 10.262516 13.379633 7.139473 8.738383 31 C 8.188650 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263172 3.879402 7.413987 2.555991 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980757 5.472918 3.098702 5.121837 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761690 3.034584 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968117 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965188 7.982978 46 H 4.883530 7.354179 10.030882 3.813600 5.903840 47 H 6.790837 10.838770 14.473877 8.408008 9.645194 48 H 7.106842 9.817254 12.278598 6.077095 8.032483 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531703 14 C 3.005868 5.362143 6.863082 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371307 19 C 6.824709 5.032819 4.720265 14.123171 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276196 3.504230 22 C 2.313607 6.414440 7.919996 7.772182 4.748264 23 C 7.356620 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732183 7.880322 9.758259 4.832391 6.767390 27 C 2.822392 6.432194 8.561863 4.835151 5.497379 28 C 4.866612 8.728556 10.688982 3.509380 7.856296 29 C 4.206438 7.441863 9.605078 3.512157 6.788262 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327502 4.929214 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330946 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045060 9.256721 2.813202 36 H 4.037640 5.454534 6.747542 11.012163 2.760225 37 H 3.260155 6.373504 7.828250 10.151662 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516983 5.197802 5.490194 13.818169 4.710258 42 H 6.364527 3.226779 2.151805 12.886827 3.901785 43 H 3.356844 7.249094 8.657718 7.743189 5.761915 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091334 8.317811 10.046662 5.636958 7.075452 46 H 2.442585 5.653275 7.839072 5.658782 4.695868 47 H 5.834820 9.696388 11.598116 3.486759 8.845929 48 H 4.840886 7.556576 9.770874 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003258 6.466713 6.132154 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188903 5.691302 6.947879 5.362866 4.108236 28 C 7.339019 7.754986 9.366536 7.651547 5.968498 29 C 6.549918 6.958963 8.211048 6.628851 5.493889 30 C 7.514188 7.898430 9.341686 7.676713 6.294983 31 C 8.887422 9.217868 10.634233 8.980399 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235152 5.545710 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839652 8.562709 6.878850 4.850320 46 H 4.528527 5.065614 6.081786 4.610937 3.695191 47 H 8.283085 8.673908 10.361684 8.623988 6.869059 48 H 7.013778 7.379112 8.447623 6.965350 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.105998 6.802415 4.128207 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070490 2.508880 10.458050 10.443118 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064412 3.955759 5.098708 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233682 9.480851 2.741199 10.605516 10.828770 46 H 7.242447 6.469275 2.659850 8.498595 7.836125 47 H 11.216988 11.087234 4.657331 12.584798 12.469895 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638330 5.231827 7.962365 0.000000 26 C 8.910536 3.036308 11.050023 1.402751 9.138054 27 C 7.909273 3.766184 9.655548 1.402996 7.705290 28 C 9.945698 4.417375 12.136948 2.424393 9.959426 29 C 9.056391 4.950158 10.877012 2.424381 8.658282 30 C 10.014959 5.216378 12.062681 2.800118 9.744617 31 C 11.244028 6.622181 13.321775 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568850 3.887184 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296462 4.862258 5.744742 4.853032 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410206 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577220 5.089499 5.509243 3.140626 39 H 4.578566 7.200832 3.377344 7.303193 4.142001 40 H 4.608504 8.508619 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799564 8.189709 3.146438 43 H 7.554094 1.081048 9.791565 2.946809 8.431132 44 H 3.131292 8.473987 5.779869 8.548410 1.081036 45 H 9.104934 2.747012 11.315089 2.163252 9.557804 46 H 7.242791 4.021111 8.730734 2.146168 6.928738 47 H 10.835008 5.085874 13.139143 3.409993 10.907951 48 H 9.348572 5.891262 11.011169 3.410030 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683136 4.819715 6.764291 6.054484 6.927086 34 H 6.965097 6.346850 8.177163 7.655787 8.485120 35 H 6.172723 4.650615 7.109573 5.830346 6.966611 36 H 7.656114 6.331373 8.708004 7.563916 8.671663 37 H 6.517097 5.586040 7.614788 6.830809 7.755656 38 H 6.852667 5.113912 7.689460 6.183313 7.402094 39 H 8.698085 6.868169 9.566559 7.931480 9.229651 40 H 11.132540 10.166392 12.354934 11.488467 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227401 8.454251 10.345850 9.660438 10.545994 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726303 8.140535 10.438764 8.973561 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856729 5.778099 6.575076 6.176300 5.531638 42 H 11.823680 4.719347 3.650929 2.549126 6.701419 43 H 6.632343 5.176369 4.580336 5.216321 5.924738 44 H 11.079100 6.855831 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916287 7.000663 6.630326 46 H 4.602419 5.546951 4.307065 5.827696 3.809096 47 H 2.670549 8.961735 7.668985 9.029398 8.124988 48 H 2.672845 8.031251 6.531306 8.177511 6.058486 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239774 4.198411 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693393 45 H 7.965619 6.714181 7.399049 9.219555 11.192507 46 H 5.501250 4.985481 4.180615 5.836428 9.387936 47 H 9.694034 8.522935 8.729796 10.630684 13.272389 48 H 7.810866 7.253024 6.257814 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300157 2.293892 10.228339 0.000000 46 H 8.327658 7.851304 4.769590 7.336126 4.296035 47 H 13.103420 11.190477 4.728491 11.396084 2.463271 48 H 10.347335 10.043471 6.330145 8.910738 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838705804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295096678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000667 -0.000000402 2 9 0.000000085 -0.000000038 0.000000183 3 9 -0.000000199 0.000000872 0.000000504 4 8 -0.000000120 0.000000279 0.000000118 5 7 0.000000295 -0.000000001 0.000000560 6 7 -0.000000005 -0.000000224 -0.000000340 7 7 0.000000233 0.000000286 0.000000807 8 7 0.000000456 0.000000323 0.000001042 9 7 -0.000000027 -0.000000417 -0.000000629 10 6 -0.000000007 0.000000133 0.000000119 11 6 -0.000000099 0.000000009 -0.000000212 12 6 0.000000166 -0.000000054 0.000000294 13 6 -0.000000049 0.000000337 0.000000187 14 6 -0.000000292 0.000000227 -0.000000387 15 6 -0.000000092 -0.000000167 -0.000000267 16 6 -0.000000023 0.000000236 0.000000225 17 6 -0.000000166 0.000000628 0.000000302 18 6 0.000000072 -0.000000462 -0.000000412 19 6 -0.000000050 0.000000416 0.000000334 20 6 -0.000000232 0.000000805 0.000000392 21 6 0.000000343 -0.000000033 0.000000738 22 6 0.000000126 -0.000000616 -0.000000486 23 6 -0.000000157 0.000000698 0.000000409 24 6 -0.000000039 -0.000000462 -0.000000505 25 6 0.000000168 0.000000216 0.000000879 26 6 0.000000058 -0.000000679 -0.000000597 27 6 -0.000000043 -0.000000221 -0.000000377 28 6 0.000000076 -0.000000685 -0.000000663 29 6 -0.000000094 -0.000000198 -0.000000385 30 6 -0.000000018 -0.000000427 -0.000000568 31 6 -0.000000135 -0.000000477 -0.000000544 32 1 -0.000000055 -0.000000082 -0.000000233 33 1 0.000000207 -0.000000208 0.000000241 34 1 0.000000231 -0.000000241 0.000000249 35 1 -0.000000330 0.000000317 -0.000000388 36 1 -0.000000351 0.000000407 -0.000000325 37 1 -0.000000355 0.000000140 -0.000000618 38 1 -0.000000011 0.000000313 0.000000326 39 1 -0.000000217 0.000000705 0.000000271 40 1 -0.000000002 0.000000330 0.000000350 41 1 -0.000000307 0.000001030 0.000000448 42 1 0.000000388 -0.000000124 0.000000765 43 1 0.000000206 -0.000000895 -0.000000513 44 1 0.000000281 0.000000462 0.000001114 45 1 0.000000135 -0.000000890 -0.000000666 46 1 -0.000000113 -0.000000009 -0.000000273 47 1 0.000000093 -0.000000885 -0.000000738 48 1 -0.000000159 -0.000000006 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.96D-11 DEPred=-2.34D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.74710248D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.803715D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671836 2.621708 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889619 -1.441929 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745697 6 7 0 1.547138 -1.082996 0.259976 7 7 0 -1.827006 2.687795 -0.372884 8 7 0 -3.686369 3.488529 0.624274 9 7 0 8.584634 0.992331 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906783 15 6 0 0.480110 -1.430932 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391412 -2.121647 21 6 0 -3.218925 2.462677 1.314807 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737683 -1.129734 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398388 26 6 0 5.127245 -0.656778 1.224529 27 6 0 3.959573 -0.086090 -0.813446 28 6 0 6.326041 -0.253779 0.657968 29 6 0 5.153741 0.318138 -1.390286 30 6 0 6.345015 0.238217 -0.655517 31 6 0 7.579640 0.653820 -1.243925 32 1 0 -1.545339 -2.022940 1.050772 33 1 0 -0.293426 1.048738 1.149656 34 1 0 -1.717344 0.385041 1.985320 35 1 0 -0.124130 -2.144605 -1.658513 36 1 0 -1.791736 -2.677205 -1.356488 37 1 0 -0.434535 -3.527915 -0.590877 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104449 -0.247469 -3.140510 42 1 0 -3.640791 2.041830 2.216520 43 1 0 3.077527 -1.238508 3.243619 44 1 0 -2.874532 4.321613 -1.181338 45 1 0 5.129668 -1.051989 2.235710 46 1 0 3.029792 -0.028337 -1.369643 47 1 0 7.251796 -0.321664 1.220376 48 1 0 5.173431 0.698143 -2.406805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594900 5.846266 4.737955 2.188973 9 N 9.349290 12.781288 15.664391 9.398596 11.012349 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021856 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710990 27 C 4.964232 7.993885 10.970887 4.760766 6.591999 28 C 6.083331 9.967772 13.469717 7.361044 8.720225 29 C 6.283834 9.351897 12.177674 5.927711 7.744649 30 C 6.763164 10.262515 13.379632 7.139473 8.738379 31 C 8.188650 11.647217 14.626434 8.360956 9.972908 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263177 3.879402 7.413987 2.555992 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098700 5.121837 37 H 3.893428 4.681418 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761696 3.034583 5.746296 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968122 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696706 12.641319 6.965191 7.982983 46 H 4.883530 7.354177 10.030881 3.813597 5.903830 47 H 6.790837 10.838770 14.473877 8.408010 9.645196 48 H 7.106841 9.817252 12.278597 6.077093 8.032473 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119678 11.709761 1.531702 14 C 3.005868 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269162 12.831145 2.571201 17 C 5.436372 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824709 5.032820 4.720266 14.123171 3.861225 20 C 6.778789 4.599149 4.873436 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276192 3.504230 22 C 2.313607 6.414442 7.919999 7.772182 4.748265 23 C 7.356620 5.202487 4.986715 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038001 26 C 3.732182 7.880324 9.758261 4.832391 6.767390 27 C 2.822393 6.432187 8.561856 4.835151 5.497377 28 C 4.866612 8.728556 10.688983 3.509380 7.856297 29 C 4.206439 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535938 10.622196 2.592457 7.869071 31 C 6.455178 9.663372 11.766422 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330942 2.162198 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828251 10.151664 3.496611 38 H 3.737461 1.954486 4.043846 9.561800 1.929021 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236980 14.979461 4.725561 41 H 7.516983 5.197804 5.490195 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886823 3.901784 43 H 3.356844 7.249097 8.657722 7.743188 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873143 45 H 4.091333 8.317816 10.046668 5.636958 7.075453 46 H 2.442586 5.653264 7.839061 5.658782 4.695865 47 H 5.834819 9.696389 11.598119 3.486759 8.845930 48 H 4.840886 7.556565 9.770862 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003258 6.466712 6.132155 26 C 6.151215 6.637904 8.276405 6.579983 4.721817 27 C 5.188904 5.691298 6.947878 5.362868 4.108237 28 C 7.339019 7.754986 9.366536 7.651546 5.968498 29 C 6.549918 6.958958 8.211046 6.628854 5.493889 30 C 7.514188 7.898427 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235152 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339366 6.839656 8.562710 6.878847 4.850319 46 H 4.528528 5.065606 6.081784 4.610942 3.695192 47 H 8.283084 8.673909 10.361684 8.623986 6.869059 48 H 7.013778 7.379105 8.447621 6.965354 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802416 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824136 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579858 3.813004 4.066254 5.604465 4.979490 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316700 4.598906 7.064412 3.955758 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242445 6.469274 2.659850 8.498594 7.836124 47 H 11.216988 11.087235 4.657331 12.584798 12.469896 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910538 3.036309 11.050023 1.402751 9.138056 27 C 7.909267 3.766183 9.655547 1.402996 7.705283 28 C 9.945699 4.417375 12.136948 2.424393 9.959426 29 C 9.056384 4.950157 10.877011 2.424381 8.658274 30 C 10.014956 5.216377 12.062681 2.800118 9.744613 31 C 11.244023 6.622180 13.321774 4.229539 10.822218 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577223 5.089499 5.509243 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947129 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883922 4.799563 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946809 8.431135 44 H 3.131292 8.473990 5.779870 8.548408 1.081036 45 H 9.104940 2.747013 11.315089 2.163252 9.557810 46 H 7.242781 4.021110 8.730733 2.146168 6.928727 47 H 10.835011 5.085874 13.139144 3.409993 10.907954 48 H 9.348562 5.891261 11.011168 3.410030 8.717521 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683138 4.819710 6.764292 6.054478 6.927083 34 H 6.965098 6.346846 8.177164 7.655783 8.485117 35 H 6.172722 4.650619 7.109572 5.830349 6.966612 36 H 7.656112 6.331376 8.708003 7.563919 8.671664 37 H 6.517095 5.586044 7.614786 6.830814 7.755658 38 H 6.852669 5.113909 7.689462 6.183309 7.402093 39 H 8.698085 6.868168 9.566559 7.931480 9.229650 40 H 11.132540 10.166390 12.354934 11.488466 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227404 8.454246 10.345851 9.660432 10.545991 43 H 2.935383 4.308811 4.267098 5.311015 5.297212 44 H 9.726305 8.140528 10.438765 8.973553 10.097062 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629358 3.472627 40 H 13.870785 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823676 4.719348 3.650929 2.549127 6.701419 43 H 6.632343 5.176369 4.580339 5.216323 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848543 5.916292 7.000666 6.630323 46 H 4.602419 5.546952 4.307056 5.827690 3.809102 47 H 2.670549 8.961734 7.668987 9.029399 8.124986 48 H 2.672845 8.031252 6.531298 8.177505 6.058491 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239773 4.198410 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965616 6.714177 7.399052 9.219556 11.192508 46 H 5.501254 4.985487 4.180609 5.836427 9.387934 47 H 9.694032 8.522932 8.729798 10.630685 13.272390 48 H 7.810870 7.253030 6.257808 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300163 2.293894 10.228345 0.000000 46 H 8.327657 7.851295 4.769589 7.336115 4.296035 47 H 13.103420 11.190480 4.728491 11.396086 2.463271 48 H 10.347334 10.043462 6.330144 8.910725 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837953502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294344453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2745 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 2 cycles NFock= 2 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 0.000000068 -0.000000460 -0.000000366 2 9 0.000000113 -0.000000055 0.000000184 3 9 -0.000000187 0.000000873 0.000000507 4 8 -0.000000029 0.000000327 0.000000137 5 7 0.000000376 0.000000042 0.000000437 6 7 0.000000065 -0.000000088 -0.000000314 7 7 0.000000062 0.000000093 0.000000692 8 7 0.000000241 0.000000177 0.000000824 9 7 0.000000002 -0.000000409 -0.000000643 10 6 -0.000000023 0.000000146 0.000000080 11 6 -0.000000105 0.000000035 -0.000000221 12 6 0.000000163 -0.000000032 0.000000300 13 6 -0.000000082 0.000000326 0.000000238 14 6 -0.000000294 0.000000204 -0.000000407 15 6 -0.000000109 -0.000000385 -0.000000266 16 6 -0.000000052 0.000000245 0.000000202 17 6 -0.000000190 0.000000625 0.000000283 18 6 0.000000115 -0.000000405 -0.000000388 19 6 -0.000000038 0.000000412 0.000000332 20 6 -0.000000243 0.000000807 0.000000402 21 6 0.000000437 0.000000008 0.000000895 22 6 0.000000179 -0.000000737 -0.000000588 23 6 -0.000000167 0.000000696 0.000000398 24 6 -0.000000105 -0.000000431 -0.000000536 25 6 0.000000440 0.000000422 0.000001114 26 6 -0.000000082 -0.000000711 -0.000000602 27 6 -0.000000054 -0.000000251 -0.000000272 28 6 0.000000094 -0.000000721 -0.000000492 29 6 -0.000000276 -0.000000227 -0.000000460 30 6 -0.000000082 -0.000000433 -0.000000581 31 6 0.000000055 -0.000000418 -0.000000629 32 1 -0.000000074 -0.000000062 -0.000000221 33 1 0.000000214 -0.000000222 0.000000242 34 1 0.000000231 -0.000000263 0.000000265 35 1 -0.000000332 0.000000318 -0.000000385 36 1 -0.000000351 0.000000405 -0.000000327 37 1 -0.000000356 0.000000143 -0.000000611 38 1 -0.000000006 0.000000305 0.000000345 39 1 -0.000000230 0.000000700 0.000000275 40 1 -0.000000005 0.000000328 0.000000347 41 1 -0.000000307 0.000001033 0.000000451 42 1 0.000000365 -0.000000136 0.000000802 43 1 0.000000190 -0.000000910 -0.000000525 44 1 0.000000274 0.000000454 0.000001109 45 1 0.000000151 -0.000000868 -0.000000669 46 1 -0.000000076 -0.000000025 -0.000000275 47 1 0.000000146 -0.000000864 -0.000000722 48 1 -0.000000126 -0.000000011 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000038 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.15697487D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 -0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 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0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.599277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671834 2.621705 2 9 0 -3.554166 -0.958778 1.771964 3 9 0 -6.963782 -0.889616 -1.441936 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101970 1.983027 0.745708 6 7 0 1.547139 -1.082994 0.259974 7 7 0 -1.827010 2.687797 -0.372871 8 7 0 -3.686372 3.488528 0.624292 9 7 0 8.584638 0.992315 -1.721476 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290945 12 6 0 -1.349062 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906791 15 6 0 0.480110 -1.430931 0.907696 16 6 0 -3.931949 -0.771253 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980270 1.083770 19 6 0 -5.275576 -0.934685 0.187749 20 6 0 -4.761709 -0.391401 -2.121649 21 6 0 -3.218927 2.462672 1.314820 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737680 -1.129739 24 6 0 3.928009 -0.574165 0.501536 25 6 0 -2.805268 3.579438 -0.398369 26 6 0 5.127239 -0.656739 1.224542 27 6 0 3.959580 -0.086130 -0.813462 28 6 0 6.326036 -0.253744 0.657979 29 6 0 5.153749 0.318093 -1.390304 30 6 0 6.345017 0.238209 -0.655522 31 6 0 7.579643 0.653808 -1.243931 32 1 0 -1.545338 -2.022942 1.050766 33 1 0 -0.293429 1.048734 1.149664 34 1 0 -1.717349 0.385033 1.985323 35 1 0 -0.124128 -2.144597 -1.658519 36 1 0 -1.791733 -2.677198 -1.356497 37 1 0 -0.434533 -3.527911 -0.590888 38 1 0 -0.965736 1.199990 -1.302735 39 1 0 -2.690566 0.027785 -2.526458 40 1 0 -5.988685 -1.203355 0.958380 41 1 0 -5.104448 -0.247453 -3.140512 42 1 0 -3.640793 2.041822 2.216532 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874535 4.321621 -1.181316 45 1 0 5.129658 -1.051914 2.235737 46 1 0 3.029804 -0.028405 -1.369669 47 1 0 7.251787 -0.321599 1.220399 48 1 0 5.173444 0.698066 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561875 4.266598 6.299274 0.000000 5 N 4.998681 3.437483 6.055995 2.947769 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790868 7 N 5.881573 4.569561 6.350371 2.794801 1.350378 8 N 7.089611 4.594906 5.846269 4.737957 2.188973 9 N 9.349292 12.781292 15.664392 9.398597 11.012361 10 C 3.820454 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366441 2.394038 3.813388 12 C 3.595793 2.905841 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155611 6.402100 2.813291 4.995241 15 C 1.751119 4.152742 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224928 3.619403 3.615024 2.749908 3.607566 18 C 2.538546 6.235588 9.933946 4.302822 5.604724 19 C 6.536340 2.339566 2.346901 4.867275 4.346969 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875428 3.468096 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050909 5.788778 23 C 7.489450 3.597265 1.340750 4.996215 4.862263 24 C 3.978296 7.599003 11.068319 5.074720 6.554350 25 C 7.021848 5.085921 6.193118 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710974 27 C 4.964233 7.993893 10.970889 4.760774 6.592027 28 C 6.083332 9.967769 13.469716 7.361038 8.720214 29 C 6.283835 9.351904 12.177676 5.927717 7.744676 30 C 6.763165 10.262518 13.379633 7.139473 8.738388 31 C 8.188651 11.647221 14.626434 8.360957 9.972919 32 H 2.800027 2.384945 6.071040 3.308501 4.055945 33 H 3.263168 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394989 3.353958 2.058681 35 H 4.393231 4.993950 6.957209 2.513477 5.170053 36 H 4.824479 3.980754 5.472919 3.098702 5.121837 37 H 3.893432 4.681412 7.093375 3.842266 5.910776 38 H 5.155361 4.562238 6.353139 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326633 3.857005 40 H 6.952594 2.578492 2.609744 5.840173 5.030389 41 H 8.334067 5.200171 2.598972 4.761445 5.393757 42 H 5.761689 3.034591 5.746301 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084872 6.591285 44 H 7.968114 6.088216 6.629242 4.586616 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982951 46 H 4.883531 7.354190 10.030886 3.813615 5.903879 47 H 6.790837 10.838765 14.473875 8.408002 9.645175 48 H 7.106843 9.817263 12.278600 6.077104 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275989 0.000000 11 C 2.480919 4.441429 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313195 1.549554 13 C 4.624163 3.312940 4.119680 11.709763 1.531703 14 C 3.005868 5.362142 6.863084 10.066797 2.545157 15 C 1.295822 4.891480 6.452981 8.858219 2.527075 16 C 5.492512 4.138801 4.269166 12.831148 2.571201 17 C 5.436373 3.613943 4.437415 12.071056 2.543257 18 C 1.375043 5.963231 7.761825 6.860035 4.371308 19 C 6.824709 5.032820 4.720271 14.123173 3.861225 20 C 6.778790 4.599146 4.873438 13.423852 3.838360 21 C 6.033227 2.199185 1.322011 12.276204 3.504232 22 C 2.313607 6.414438 7.919994 7.772184 4.748263 23 C 7.356621 5.202485 4.986718 14.370200 4.327774 24 C 2.446589 6.672723 8.631300 5.392573 5.466035 25 C 6.412108 1.323881 1.352939 11.754734 4.038002 26 C 3.732185 7.880307 9.758241 4.832391 6.767386 27 C 2.822389 6.432217 8.561886 4.835152 5.497386 28 C 4.866613 8.728544 10.688969 3.509381 7.856293 29 C 4.206435 7.441886 9.605102 3.512157 6.788268 30 C 5.059975 8.535948 10.622206 2.592457 7.869073 31 C 6.455178 9.663383 11.766434 1.163035 9.183524 32 H 3.327502 4.929214 5.928087 10.926734 2.142093 33 H 2.953558 2.712289 4.211967 9.330954 2.162198 34 H 3.973514 3.297852 3.919329 10.965404 2.202718 35 H 2.756945 5.282493 7.045062 9.256715 2.813203 36 H 4.037640 5.454534 6.747544 11.012158 2.760225 37 H 3.260155 6.373504 7.828252 10.151656 3.496611 38 H 3.737461 1.954485 4.043847 9.561805 1.929021 39 H 5.191934 3.529778 4.784934 11.344979 2.702396 40 H 7.569075 5.850883 5.236986 14.979464 4.725561 41 H 7.516984 5.197800 5.490195 13.818168 4.710258 42 H 6.364529 3.226779 2.151805 12.886836 3.901786 43 H 3.356843 7.249093 8.657717 7.743193 5.761915 44 H 7.130103 2.102444 2.147869 11.945237 4.873143 45 H 4.091339 8.317783 10.046629 5.636958 7.075445 46 H 2.442578 5.653318 7.839114 5.658782 4.695880 47 H 5.834822 9.696367 11.598091 3.486760 8.845924 48 H 4.840881 7.556613 9.770913 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857398 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366459 5.851268 4.278192 2.216632 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728292 4.801093 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462954 4.003260 6.466714 6.132154 26 C 6.151218 6.637893 8.276401 6.579993 4.721819 27 C 5.188900 5.691320 6.947884 5.362852 4.108234 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549915 6.958979 8.211052 6.628838 5.493887 30 C 7.514187 7.898435 9.341687 7.676709 6.294983 31 C 8.887421 9.217874 10.634234 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867491 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772950 3.728032 39 H 3.724200 3.888080 2.128570 3.580774 4.896372 40 H 5.168283 5.049473 3.426655 5.672214 6.472995 41 H 5.608806 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545711 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180841 6.979217 45 H 6.339373 6.839632 8.562704 6.878868 4.850324 46 H 4.528521 5.065645 6.081794 4.610911 3.695187 47 H 8.283088 8.673895 10.361680 8.623998 6.869061 48 H 7.013773 7.379137 8.447630 6.965329 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414276 4.105999 6.802415 4.128212 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579971 4.102869 7.257719 5.179118 4.750255 26 C 9.090144 9.070489 2.508880 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272508 10.047955 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031872 12.416595 32 H 2.753924 3.832464 4.316582 3.980424 4.803248 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914796 4.173432 4.657472 4.199274 5.170899 35 H 4.579856 3.813007 4.066254 5.604464 4.979493 36 H 3.405852 2.965029 5.338906 4.190252 3.825060 37 H 4.581051 4.600171 4.332201 5.546782 5.559260 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598909 7.064412 3.955764 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461509 4.629230 7.980418 5.938695 5.163161 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231830 7.962365 0.000000 26 C 8.910520 3.036307 11.050022 1.402751 9.138036 27 C 7.909295 3.766186 9.655550 1.402996 7.705314 28 C 9.945687 4.417375 12.136947 2.424393 9.959411 29 C 9.056413 4.950160 10.877014 2.424381 8.658305 30 C 10.014964 5.216379 12.062682 2.800119 9.744622 31 C 11.244035 6.622183 13.321775 4.229540 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568852 3.887185 34 H 2.649698 4.450336 5.155367 5.915382 4.131559 35 H 6.296464 4.862257 5.744743 4.853030 6.445236 36 H 5.965827 5.804169 4.341031 6.371066 6.410207 37 H 6.875439 4.703482 5.955919 5.380499 7.494789 38 H 3.677341 5.577219 5.089499 5.509243 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.141999 40 H 4.608510 8.508619 2.163202 9.947130 5.903390 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799567 8.189710 3.146438 43 H 7.554093 1.081048 9.791565 2.946810 8.431130 44 H 3.131292 8.473984 5.779872 8.548410 1.081036 45 H 9.104904 2.747009 11.315087 2.163252 9.557771 46 H 7.242830 4.021114 8.730739 2.146167 6.928782 47 H 10.834986 5.085873 13.139141 3.409993 10.907926 48 H 9.348606 5.891265 11.011172 3.410030 8.717573 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386427 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453384 1.429423 32 H 6.813222 6.126231 8.077306 7.504467 8.383432 33 H 5.683123 4.819738 6.764283 6.054504 6.927093 34 H 6.965089 6.346867 8.177159 7.655803 8.485126 35 H 6.172731 4.650600 7.109578 5.830331 6.966606 36 H 7.656121 6.331361 8.708009 7.563903 8.671659 37 H 6.517110 5.586021 7.614797 6.830791 7.755652 38 H 6.852658 5.113926 7.689453 6.183325 7.402096 39 H 8.698084 6.868172 9.566558 7.931482 9.229651 40 H 11.132538 10.166395 12.354933 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227387 8.454272 10.345840 9.660459 10.546000 43 H 2.935380 4.308817 4.267097 5.311022 5.297216 44 H 9.726284 8.140559 10.438749 8.973586 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150823 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238357 3.318472 0.000000 34 H 9.845526 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255810 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533271 1.776454 37 H 9.063126 2.488744 4.898481 4.857325 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467152 39 H 10.368895 4.279435 4.505828 4.629357 3.472631 40 H 13.870788 4.519247 6.127351 4.671391 6.490541 41 H 12.856728 5.778100 6.575076 6.176299 5.531641 42 H 11.823687 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580335 5.216322 5.924738 44 H 11.079106 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848549 5.916262 7.000645 6.630343 46 H 4.602419 5.546945 4.307104 5.827724 3.809066 47 H 2.670549 8.961738 7.668970 9.029387 8.124998 48 H 2.672845 8.031246 6.531336 8.177534 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081176 4.634554 2.417974 0.000000 40 H 5.014506 6.217105 6.009885 4.953523 0.000000 41 H 4.478890 6.250608 4.754098 2.505922 4.300761 42 H 6.201186 7.013105 4.499984 5.239774 4.198418 43 H 6.851318 5.681491 6.554661 8.256401 9.349851 44 H 7.084251 8.241199 3.660988 4.503363 6.693399 45 H 7.965636 6.714209 7.399033 9.219554 11.192503 46 H 5.501227 4.985446 4.180643 5.836433 9.387942 47 H 9.694044 8.522952 8.729784 10.630682 13.272386 48 H 7.810845 7.252996 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269419 0.000000 45 H 11.588277 9.300128 2.293882 10.228305 0.000000 46 H 8.327660 7.851340 4.769597 7.336172 4.296035 47 H 13.103419 11.190457 4.728489 11.396057 2.463270 48 H 10.347335 10.043504 6.330153 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836463610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292854768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3666 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3426 3150. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000198 -0.000000718 -0.000000359 2 9 0.000000075 -0.000000014 0.000000145 3 9 -0.000000236 0.000000865 0.000000490 4 8 -0.000000190 0.000000211 0.000000144 5 7 0.000000028 0.000000083 0.000000802 6 7 -0.000000325 -0.000000392 -0.000000410 7 7 0.000000462 0.000000365 0.000000674 8 7 0.000000580 0.000000148 0.000001365 9 7 -0.000000250 -0.000000522 -0.000000536 10 6 -0.000000020 0.000000132 0.000000121 11 6 -0.000000083 -0.000000051 -0.000000185 12 6 0.000000186 -0.000000179 0.000000268 13 6 -0.000000049 0.000000351 0.000000193 14 6 -0.000000312 0.000000293 -0.000000382 15 6 0.000000174 0.000000034 -0.000000411 16 6 0.000000082 0.000000240 0.000000274 17 6 -0.000000156 0.000000621 0.000000310 18 6 -0.000000199 -0.000000512 -0.000000491 19 6 -0.000000073 0.000000411 0.000000349 20 6 -0.000000175 0.000000814 0.000000357 21 6 0.000000190 0.000000014 0.000000673 22 6 0.000000050 -0.000000629 -0.000000191 23 6 -0.000000165 0.000000706 0.000000416 24 6 0.000000239 -0.000000489 -0.000000325 25 6 0.000000091 0.000000156 0.000000726 26 6 0.000000353 -0.000000650 -0.000000604 27 6 -0.000000128 -0.000000123 -0.000000565 28 6 -0.000000048 -0.000000662 -0.000000820 29 6 0.000000188 -0.000000150 -0.000000398 30 6 0.000000018 -0.000000499 -0.000000428 31 6 -0.000000047 -0.000000382 -0.000000572 32 1 -0.000000057 -0.000000107 -0.000000233 33 1 0.000000219 -0.000000172 0.000000236 34 1 0.000000233 -0.000000200 0.000000220 35 1 -0.000000338 0.000000307 -0.000000379 36 1 -0.000000350 0.000000396 -0.000000331 37 1 -0.000000346 0.000000132 -0.000000631 38 1 0.000000001 0.000000355 0.000000305 39 1 -0.000000224 0.000000709 0.000000267 40 1 -0.000000002 0.000000329 0.000000360 41 1 -0.000000311 0.000001030 0.000000443 42 1 0.000000472 -0.000000064 0.000000620 43 1 0.000000245 -0.000000879 -0.000000484 44 1 0.000000281 0.000000488 0.000001090 45 1 0.000000100 -0.000000903 -0.000000691 46 1 -0.000000212 -0.000000007 -0.000000309 47 1 0.000000021 -0.000000890 -0.000000768 48 1 -0.000000189 0.000000004 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.77D-11 DEPred=-7.60D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.13950363D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 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 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.116885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671833 2.621709 2 9 0 -3.554166 -0.958761 1.771970 3 9 0 -6.963782 -0.889621 -1.441931 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547138 -1.082996 0.259976 7 7 0 -1.827008 2.687796 -0.372884 8 7 0 -3.686372 3.488528 0.624274 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931950 -0.771247 0.483799 17 6 0 -3.423572 -0.236798 -1.772292 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275577 -0.934680 0.187755 20 6 0 -4.761709 -0.391414 -2.121648 21 6 0 -3.218927 2.462676 1.314807 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129735 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579433 -0.398389 26 6 0 5.127246 -0.656785 1.224526 27 6 0 3.959573 -0.086085 -0.813445 28 6 0 6.326043 -0.253786 0.657965 29 6 0 5.153741 0.318143 -1.390284 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985321 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677204 -1.356486 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965737 1.199982 -1.302744 39 1 0 -2.690565 0.027767 -2.526459 40 1 0 -5.988686 -1.203342 0.958388 41 1 0 -5.104447 -0.247473 -3.140512 42 1 0 -3.640793 2.041829 2.216520 43 1 0 3.077528 -1.238504 3.243620 44 1 0 -2.874537 4.321613 -1.181339 45 1 0 5.129670 -1.052000 2.235706 46 1 0 3.029791 -0.028328 -1.369640 47 1 0 7.251798 -0.321676 1.220372 48 1 0 5.173431 0.698152 -2.406802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998689 3.437478 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881580 4.569558 6.350371 2.794803 1.350379 8 N 7.089619 4.594896 5.846265 4.737956 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012353 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813289 4.995240 15 C 1.751119 4.152745 7.824661 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235590 9.933946 4.302824 5.604727 19 C 6.536343 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138258 4.575355 21 C 5.875436 3.468086 5.732490 4.168686 1.342215 22 C 1.714180 5.991262 10.126175 5.050912 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862262 24 C 3.978296 7.599004 11.068319 5.074722 6.554350 25 C 7.021856 5.085914 6.193113 3.992476 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.710996 27 C 4.964232 7.993886 10.970887 4.760766 6.591999 28 C 6.083331 9.967774 13.469718 7.361045 8.720231 29 C 6.283834 9.351898 12.177674 5.927711 7.744650 30 C 6.763164 10.262517 13.379633 7.139474 8.738383 31 C 8.188650 11.647219 14.626434 8.360957 9.972912 32 H 2.800027 2.384951 6.071040 3.308501 4.055947 33 H 3.263178 3.879402 7.413987 2.555992 2.075308 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993954 6.957207 2.513474 5.170051 36 H 4.824478 3.980760 5.472917 3.098700 5.121837 37 H 3.893429 4.681420 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353137 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326631 3.857008 40 H 6.952597 2.578492 2.609745 5.840172 5.030385 41 H 8.334068 5.200172 2.598972 4.761442 5.393760 42 H 5.761696 3.034580 5.746296 4.830503 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968122 6.088208 6.629238 4.586616 3.127186 45 H 4.444326 8.696709 12.641320 6.965192 7.982990 46 H 4.883530 7.354177 10.030880 3.813596 5.903827 47 H 6.790836 10.838773 14.473878 8.408012 9.645203 48 H 7.106842 9.817253 12.278597 6.077093 8.032472 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179293 2.946704 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821286 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119678 11.709762 1.531702 14 C 3.005867 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138799 4.269160 12.831146 2.571201 17 C 5.436371 3.613946 4.437415 12.071056 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371308 19 C 6.824709 5.032819 4.720264 14.123172 3.861224 20 C 6.778788 4.599149 4.873437 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276195 3.504230 22 C 2.313608 6.414443 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370199 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754726 4.038001 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822394 6.432187 8.561855 4.835151 5.497377 28 C 4.866612 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441856 9.605071 3.512157 6.788261 30 C 5.059976 8.535942 10.622200 2.592457 7.869072 31 C 6.455179 9.663376 11.766427 1.163035 9.183522 32 H 3.327501 4.929216 5.928086 10.926735 2.142094 33 H 2.953559 2.712288 4.211967 9.330944 2.162198 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282492 7.045059 9.256722 2.813202 36 H 4.037639 5.454534 6.747542 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737462 1.954487 4.043847 9.561803 1.929022 39 H 5.191931 3.529783 4.784937 11.344979 2.702396 40 H 7.569076 5.850880 5.236977 14.979462 4.725561 41 H 7.516981 5.197804 5.490196 13.818168 4.710258 42 H 6.364529 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130105 2.102444 2.147869 11.945229 4.873143 45 H 4.091332 8.317824 10.046677 5.636958 7.075455 46 H 2.442588 5.653260 7.839057 5.658782 4.695864 47 H 5.834819 9.696397 11.598127 3.486759 8.845932 48 H 4.840888 7.556563 9.770861 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437300 23 C 5.069866 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151215 6.637908 8.276406 6.579981 4.721817 27 C 5.188905 5.691298 6.947878 5.362870 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958959 8.211047 6.628855 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724197 3.888081 2.128570 3.580767 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420092 4.445600 4.796293 7.180839 6.979218 45 H 6.339365 6.839661 8.562711 6.878843 4.850319 46 H 4.528529 5.065604 6.081783 4.610945 3.695193 47 H 8.283084 8.673914 10.361685 8.623983 6.869059 48 H 7.013780 7.379104 8.447621 6.965357 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105998 6.802418 4.128205 4.726016 22 C 6.631156 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579965 4.102869 7.257723 5.179112 4.750253 26 C 9.090149 9.070491 2.508880 10.458052 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622168 9.967673 30 C 10.389084 9.843685 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753926 3.832462 4.316581 3.980426 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813002 4.066253 5.604464 4.979488 36 H 3.405854 2.965024 5.338905 4.190253 3.825056 37 H 4.581054 4.600167 4.332199 5.546785 5.559257 38 H 3.984456 2.885440 4.845003 5.035184 4.196730 39 H 3.352777 1.084464 6.519198 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598907 7.064414 3.955757 5.098708 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461504 4.629230 7.980422 5.938688 5.163160 45 H 9.233685 9.480852 2.741199 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665540 8.670940 4.626317 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231825 7.962367 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909267 3.766183 9.655547 1.402996 7.705283 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056385 4.950157 10.877011 2.424381 8.658275 30 C 10.014959 5.216377 12.062681 2.800118 9.744618 31 C 11.244027 6.622180 13.321775 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155370 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380499 7.494787 38 H 3.677341 5.577223 5.089498 5.509245 3.140625 39 H 4.578567 7.200832 3.377344 7.303192 4.142001 40 H 4.608502 8.508621 2.163202 9.947131 5.903383 41 H 5.545264 9.382659 2.145225 9.744563 5.239339 42 H 1.080819 6.883922 4.799563 8.189711 3.146438 43 H 7.554098 1.081048 9.791566 2.946808 8.431135 44 H 3.131292 8.473991 5.779868 8.548412 1.081036 45 H 9.104948 2.747014 11.315090 2.163251 9.557818 46 H 7.242778 4.021110 8.730732 2.146168 6.928723 47 H 10.835018 5.085874 13.139144 3.409993 10.907963 48 H 9.348560 5.891261 11.011168 3.410030 8.717520 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126236 8.077304 7.504472 8.383432 33 H 5.683143 4.819709 6.764297 6.054478 6.927086 34 H 6.965102 6.346845 8.177167 7.655783 8.485119 35 H 6.172719 4.650620 7.109570 5.830351 6.966611 36 H 7.656110 6.331377 8.708001 7.563920 8.671664 37 H 6.517091 5.586046 7.614783 6.830815 7.755657 38 H 6.852673 5.113908 7.689465 6.183310 7.402095 39 H 8.698085 6.868167 9.566559 7.931479 9.229650 40 H 11.132542 10.166391 12.354936 11.488466 12.522099 41 H 11.131426 9.359367 12.045105 10.421787 11.726095 42 H 9.227409 8.454245 10.345857 9.660432 10.545994 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726313 8.140528 10.438773 8.973554 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318475 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467149 39 H 10.368894 4.279432 4.505827 4.629359 3.472624 40 H 13.870787 4.519249 6.127351 4.671393 6.490543 41 H 12.856728 5.778098 6.575076 6.176301 5.531635 42 H 11.823679 4.719347 3.650929 2.549126 6.701418 43 H 6.632342 5.176370 4.580339 5.216323 5.924738 44 H 11.079100 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916299 7.000671 6.630319 46 H 4.602419 5.546953 4.307053 5.827687 3.809107 47 H 2.670549 8.961734 7.668993 9.029403 8.124983 48 H 2.672845 8.031253 6.531296 8.177504 6.058494 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081169 4.634547 2.417974 0.000000 40 H 5.014510 6.217110 6.009883 4.953523 0.000000 41 H 4.478884 6.250602 4.754097 2.505922 4.300761 42 H 6.201182 7.013103 4.499983 5.239774 4.198409 43 H 6.851318 5.681491 6.554664 8.256401 9.349853 44 H 7.084248 8.241197 3.660988 4.503366 6.693391 45 H 7.965612 6.714170 7.399056 9.219555 11.192510 46 H 5.501258 4.985492 4.180606 5.836425 9.387934 47 H 9.694029 8.522927 8.729802 10.630684 13.272392 48 H 7.810873 7.253034 6.257808 7.893425 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300170 2.293896 10.228354 0.000000 46 H 8.327656 7.851292 4.769588 7.336111 4.296035 47 H 13.103420 11.190487 4.728492 11.396096 2.463271 48 H 10.347333 10.043461 6.330143 8.910724 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837257763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293648673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2124 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2444 917. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 -0.000000387 -0.000000369 2 9 0.000000124 -0.000000062 0.000000167 3 9 -0.000000168 0.000000877 0.000000517 4 8 0.000000061 0.000000392 0.000000126 5 7 0.000000426 -0.000000009 0.000000424 6 7 0.000000158 0.000000039 -0.000000258 7 7 -0.000000038 0.000000064 0.000000618 8 7 0.000000094 0.000000128 0.000000743 9 7 0.000000172 -0.000000327 -0.000000716 10 6 -0.000000030 0.000000162 0.000000106 11 6 -0.000000141 0.000000086 -0.000000238 12 6 0.000000209 -0.000000076 0.000000307 13 6 -0.000000104 0.000000326 0.000000253 14 6 -0.000000287 0.000000164 -0.000000427 15 6 -0.000000151 -0.000000522 -0.000000239 16 6 -0.000000103 0.000000234 0.000000236 17 6 -0.000000225 0.000000628 0.000000240 18 6 0.000000220 -0.000000385 -0.000000381 19 6 -0.000000051 0.000000417 0.000000302 20 6 -0.000000269 0.000000800 0.000000427 21 6 0.000000507 0.000000088 0.000000906 22 6 0.000000205 -0.000000774 -0.000000687 23 6 -0.000000144 0.000000690 0.000000405 24 6 -0.000000116 -0.000000392 -0.000000606 25 6 0.000000597 0.000000494 0.000001191 26 6 -0.000000193 -0.000000735 -0.000000597 27 6 -0.000000001 -0.000000266 -0.000000228 28 6 0.000000132 -0.000000649 -0.000000623 29 6 -0.000000179 -0.000000255 -0.000000348 30 6 0.000000064 -0.000000324 -0.000000763 31 6 -0.000000448 -0.000000634 -0.000000404 32 1 -0.000000085 -0.000000046 -0.000000211 33 1 0.000000196 -0.000000236 0.000000236 34 1 0.000000236 -0.000000279 0.000000271 35 1 -0.000000332 0.000000316 -0.000000383 36 1 -0.000000350 0.000000405 -0.000000324 37 1 -0.000000358 0.000000141 -0.000000605 38 1 -0.000000008 0.000000284 0.000000371 39 1 -0.000000238 0.000000694 0.000000281 40 1 0.000000001 0.000000330 0.000000340 41 1 -0.000000304 0.000001033 0.000000458 42 1 0.000000347 -0.000000152 0.000000838 43 1 0.000000174 -0.000000918 -0.000000564 44 1 0.000000263 0.000000448 0.000001116 45 1 0.000000148 -0.000000854 -0.000000661 46 1 -0.000000028 -0.000000045 -0.000000247 47 1 0.000000141 -0.000000861 -0.000000693 48 1 -0.000000152 -0.000000054 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000066 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 2.91D-11 DEPred=-1.12D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.91043108D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 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2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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-0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? 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=-2.709322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745736 -1.671840 2.621700 2 9 0 -3.554164 -0.958785 1.771961 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245924 -1.229449 5 7 0 -2.101970 1.983025 0.745713 6 7 0 1.547139 -1.082994 0.259972 7 7 0 -1.827010 2.687798 -0.372864 8 7 0 -3.686370 3.488527 0.624303 9 7 0 8.584638 0.992311 -1.721477 10 6 0 -1.491789 -0.228670 -0.118118 11 6 0 -0.879068 -1.600216 0.290939 12 6 0 -1.349062 0.787607 1.042885 13 6 0 -2.971509 -0.419820 -0.464535 14 6 0 -0.803570 -2.548619 -0.906799 15 6 0 0.480110 -1.430934 0.907692 16 6 0 -3.931949 -0.771255 0.483793 17 6 0 -3.423574 -0.236780 -1.772293 18 6 0 2.643292 -0.980270 1.083769 19 6 0 -5.275576 -0.934686 0.187748 20 6 0 -4.761711 -0.391393 -2.121649 21 6 0 -3.218925 2.462669 1.314829 22 6 0 2.395876 -1.261433 2.404868 23 6 0 -5.668770 -0.737676 -1.129739 24 6 0 3.928008 -0.574165 0.501536 25 6 0 -2.805267 3.579440 -0.398358 26 6 0 5.127234 -0.656708 1.224553 27 6 0 3.959585 -0.086160 -0.813474 28 6 0 6.326031 -0.253714 0.657990 29 6 0 5.153754 0.318062 -1.390315 30 6 0 6.345017 0.238207 -0.655522 31 6 0 7.579643 0.653805 -1.243932 32 1 0 -1.545338 -2.022945 1.050759 33 1 0 -0.293428 1.048730 1.149667 34 1 0 -1.717348 0.385026 1.985324 35 1 0 -0.124127 -2.144593 -1.658525 36 1 0 -1.791733 -2.677194 -1.356506 37 1 0 -0.434533 -3.527910 -0.590898 38 1 0 -0.965736 1.199993 -1.302732 39 1 0 -2.690568 0.027794 -2.526458 40 1 0 -5.988684 -1.203358 0.958379 41 1 0 -5.104451 -0.247441 -3.140511 42 1 0 -3.640791 2.041817 2.216539 43 1 0 3.077523 -1.238520 3.243617 44 1 0 -2.874534 4.321624 -1.181303 45 1 0 5.129650 -1.051856 2.235759 46 1 0 3.029813 -0.028458 -1.369689 47 1 0 7.251778 -0.321545 1.220419 48 1 0 5.173453 0.698009 -2.406856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440681 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561875 4.266598 6.299275 0.000000 5 N 4.998679 3.437484 6.055994 2.947769 0.000000 6 N 2.562566 5.322108 8.681571 3.059374 4.790867 7 N 5.881571 4.569562 6.350370 2.794801 1.350378 8 N 7.089608 4.594908 5.846268 4.737957 2.188973 9 N 9.349293 12.781292 15.664392 9.398597 11.012363 10 C 3.820453 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124260 6.366441 2.394038 3.813387 12 C 3.595791 2.905841 6.364942 2.406382 1.443678 13 C 4.991023 2.373160 4.136940 2.422606 2.827448 14 C 3.952139 4.155610 6.402101 2.813291 4.995241 15 C 1.751119 4.152740 7.824662 2.990880 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317150 17 C 6.224927 3.619403 3.615024 2.749909 3.607565 18 C 2.538547 6.235586 9.933946 4.302822 5.604722 19 C 6.536338 2.339566 2.346901 4.867276 4.346969 20 C 7.380439 4.115860 2.357828 4.138261 4.575352 21 C 5.875425 3.468098 5.732494 4.168687 1.342215 22 C 1.714180 5.991256 10.126173 5.050909 5.788775 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068320 5.074720 6.554348 25 C 7.021845 5.085923 6.193118 3.992477 2.086161 26 C 4.709569 8.703883 12.383744 6.452141 7.710958 27 C 4.964235 7.993896 10.970892 4.760780 6.592044 28 C 6.083332 9.967764 13.469715 7.361035 8.720201 29 C 6.283836 9.351908 12.177678 5.927723 7.744692 30 C 6.763166 10.262517 13.379634 7.139473 8.738389 31 C 8.188652 11.647220 14.626434 8.360957 9.972920 32 H 2.800027 2.384943 6.071040 3.308501 4.055945 33 H 3.263165 3.879403 7.413987 2.555992 2.075309 34 H 3.271461 2.285879 6.394989 3.353957 2.058681 35 H 4.393232 4.993950 6.957212 2.513477 5.170053 36 H 4.824480 3.980754 5.472921 3.098701 5.121837 37 H 3.893433 4.681410 7.093377 3.842266 5.910776 38 H 5.155359 4.562239 6.353140 0.976425 2.469877 39 H 6.418759 4.493945 4.503130 2.326634 3.857004 40 H 6.952592 2.578492 2.609744 5.840173 5.030389 41 H 8.334067 5.200171 2.598972 4.761446 5.393756 42 H 5.761685 3.034594 5.746301 4.830505 2.129497 43 H 2.451892 6.798771 11.086206 6.084873 6.591283 44 H 7.968112 6.088217 6.629242 4.586617 3.127186 45 H 4.444326 8.696689 12.641317 6.965174 7.982923 46 H 4.883533 7.354198 10.030891 3.813628 5.903912 47 H 6.790837 10.838757 14.473873 8.407996 9.645153 48 H 7.106844 9.817269 12.278604 6.077113 8.032542 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634654 12.740150 0.000000 10 C 3.179293 2.946702 4.380060 10.275989 0.000000 11 C 2.480919 4.441429 5.821287 10.016624 1.556885 12 C 3.535544 2.417335 3.596275 10.313195 1.549554 13 C 4.624163 3.312939 4.119681 11.709763 1.531703 14 C 3.005869 5.362142 6.863085 10.066794 2.545157 15 C 1.295822 4.891480 6.452981 8.858218 2.527075 16 C 5.492511 4.138801 4.269167 12.831147 2.571201 17 C 5.436374 3.613942 4.437414 12.071057 2.543257 18 C 1.375043 5.963229 7.761822 6.860035 4.371307 19 C 6.824709 5.032820 4.720272 14.123173 3.861225 20 C 6.778791 4.599145 4.873437 13.423852 3.838360 21 C 6.033226 2.199185 1.322011 12.276205 3.504232 22 C 2.313607 6.414436 7.919991 7.772185 4.748263 23 C 7.356621 5.202484 4.986718 14.370200 4.327774 24 C 2.446589 6.672722 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754736 4.038002 26 C 3.732187 7.880290 9.758222 4.832391 6.767381 27 C 2.822386 6.432237 8.561906 4.835151 5.497391 28 C 4.866615 8.728530 10.688952 3.509380 7.856290 29 C 4.206433 7.441904 9.605121 3.512157 6.788273 30 C 5.059974 8.535949 10.622207 2.592457 7.869073 31 C 6.455177 9.663385 11.766436 1.163035 9.183523 32 H 3.327502 4.929213 5.928086 10.926733 2.142093 33 H 2.953556 2.712290 4.211967 9.330955 2.162197 34 H 3.973512 3.297852 3.919329 10.965405 2.202718 35 H 2.756946 5.282493 7.045063 9.256712 2.813203 36 H 4.037640 5.454533 6.747545 11.012155 2.760225 37 H 3.260156 6.373503 7.828252 10.151653 3.496611 38 H 3.737461 1.954485 4.043847 9.561806 1.929021 39 H 5.191936 3.529776 4.784933 11.344980 2.702397 40 H 7.569074 5.850883 5.236988 14.979463 4.725561 41 H 7.516986 5.197798 5.490194 13.818169 4.710259 42 H 6.364527 3.226779 2.151805 12.886836 3.901787 43 H 3.356843 7.249093 8.657715 7.743196 5.761915 44 H 7.130102 2.102444 2.147869 11.945240 4.873144 45 H 4.091343 8.317755 10.046596 5.636957 7.075438 46 H 2.442573 5.653356 7.839152 5.658782 4.695892 47 H 5.834824 9.696344 11.598064 3.486759 8.845918 48 H 4.840878 7.556644 9.770946 3.491783 7.107919 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068215 1.394733 3.857398 4.481198 17 C 3.548295 3.643926 1.395742 3.599735 4.883347 18 C 3.663322 4.366457 5.851268 4.278193 2.216632 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728292 4.801093 2.439602 4.668657 6.142820 21 C 4.798992 2.525110 3.396483 5.990207 5.385979 22 C 3.912637 4.480861 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003260 6.466715 6.132154 26 C 6.151220 6.637880 8.276398 6.580002 4.721821 27 C 5.188898 5.691333 6.947888 5.362841 4.108233 28 C 7.339023 7.754969 9.366531 7.651560 5.968500 29 C 6.549912 6.958991 8.211056 6.628828 5.493885 30 C 7.514187 7.898435 9.341688 7.676708 6.294983 31 C 8.887420 9.217874 10.634234 8.980392 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845576 1.092680 3.454620 4.174951 2.608764 34 H 2.741321 1.088989 2.867491 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710995 3.772950 3.728032 39 H 3.724201 3.888080 2.128570 3.580776 4.896374 40 H 5.168283 5.049473 3.426655 5.672215 6.472995 41 H 5.608806 5.716211 3.426368 5.364929 6.998280 42 H 4.959783 2.864006 3.700778 6.235155 5.545710 43 H 4.950125 5.342570 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796296 7.180841 6.979217 45 H 6.339378 6.839611 8.562700 6.878886 4.850328 46 H 4.528516 5.065670 6.081803 4.610890 3.695184 47 H 8.283090 8.673879 10.361675 8.624010 6.869063 48 H 7.013769 7.379155 8.447636 6.965312 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746609 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090460 2.427455 0.000000 21 C 3.414277 4.105999 6.802412 4.128213 4.726017 22 C 6.631152 7.236338 1.373161 7.992094 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702590 1.467792 9.215986 9.078861 25 C 4.579972 4.102869 7.257717 5.179119 4.750254 26 C 9.090140 9.070488 2.508881 10.458045 10.443117 27 C 8.026741 7.446682 2.476205 9.327950 8.824143 28 C 10.272505 10.047954 3.777796 11.631085 11.431683 29 C 9.340712 8.603739 3.756219 10.622175 9.967679 30 C 10.389085 9.843687 4.267622 11.710037 11.220755 31 C 11.727429 11.051837 5.697013 13.031871 12.416596 32 H 2.753923 3.832464 4.316582 3.980424 4.803248 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914796 4.173431 4.657469 4.199274 5.170899 35 H 4.579857 3.813010 4.066254 5.604465 4.979496 36 H 3.405852 2.965030 5.338907 4.190253 3.825062 37 H 4.581050 4.600173 4.332203 5.546782 5.559262 38 H 3.984459 2.885442 4.844999 5.035187 4.196732 39 H 3.352777 1.084464 6.519202 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854891 3.402778 1.084561 42 H 3.316708 4.598909 7.064409 3.955766 5.098711 43 H 7.547692 8.272067 2.218151 8.899714 9.537153 44 H 5.461510 4.629230 7.980416 5.938695 5.163160 45 H 9.233672 9.480848 2.741201 10.605508 10.828769 46 H 7.242463 6.469289 2.659849 8.498608 7.836135 47 H 11.216978 11.087229 4.657331 12.584790 12.469892 48 H 9.665554 8.670950 4.626316 10.889438 9.998781 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713794 8.820787 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638326 5.231830 7.962364 0.000000 26 C 8.910502 3.036306 11.050020 1.402751 9.138018 27 C 7.909312 3.766189 9.655554 1.402996 7.705334 28 C 9.945671 4.417375 12.136946 2.424393 9.959395 29 C 9.056429 4.950163 10.877017 2.424381 8.658325 30 C 10.014965 5.216381 12.062683 2.800119 9.744623 31 C 11.244035 6.622184 13.321775 4.229540 10.822232 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760950 6.105836 4.568850 3.887185 34 H 2.649698 4.450333 5.155367 5.915381 4.131559 35 H 6.296465 4.862258 5.744745 4.853030 6.445237 36 H 5.965828 5.804169 4.341033 6.371066 6.410208 37 H 6.875440 4.703483 5.955920 5.380501 7.494789 38 H 3.677341 5.577217 5.089500 5.509243 3.140626 39 H 4.578565 7.200833 3.377343 7.303195 4.141999 40 H 4.608512 8.508617 2.163202 9.947129 5.903392 41 H 5.545264 9.382660 2.145224 9.744566 5.239338 42 H 1.080819 6.883914 4.799568 8.189708 3.146438 43 H 7.554090 1.081048 9.791563 2.946812 8.431129 44 H 3.131292 8.473982 5.779872 8.548409 1.081036 45 H 9.104873 2.747005 11.315085 2.163252 9.557740 46 H 7.242864 4.021117 8.730745 2.146167 6.928821 47 H 10.834961 5.085871 13.139138 3.409993 10.907900 48 H 9.348635 5.891268 11.011176 3.410030 8.717607 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386427 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813225 6.126229 8.077308 7.504465 8.383431 33 H 5.683108 4.819753 6.764271 6.054518 6.927093 34 H 6.965077 6.346878 8.177149 7.655813 8.485126 35 H 6.172741 4.650587 7.109585 5.830320 6.966604 36 H 7.656130 6.331350 8.708016 7.563894 8.671658 37 H 6.517125 5.586006 7.614809 6.830778 7.755651 38 H 6.852649 5.113937 7.689445 6.183335 7.402096 39 H 8.698084 6.868176 9.566558 7.931486 9.229652 40 H 11.132534 10.166399 12.354929 11.488473 12.522100 41 H 11.131427 9.359373 12.045106 10.421792 11.726097 42 H 9.227369 8.454288 10.345824 9.660474 10.546000 43 H 2.935377 4.308822 4.267097 5.311027 5.297219 44 H 9.726265 8.140581 10.438732 8.973607 10.097072 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238358 3.318471 0.000000 34 H 9.845526 2.588692 1.779431 0.000000 35 H 8.206764 3.061839 4.255810 4.713275 0.000000 36 H 9.946402 2.506726 4.733744 4.533271 1.776454 37 H 9.063124 2.488743 4.898481 4.857325 1.774752 38 H 8.563018 4.032641 2.547379 3.469928 3.467153 39 H 10.368896 4.279435 4.505828 4.629357 3.472635 40 H 13.870787 4.519246 6.127351 4.671391 6.490543 41 H 12.856729 5.778100 6.575076 6.176298 5.531645 42 H 11.823687 4.719349 3.650927 2.549126 6.701423 43 H 6.632351 5.176368 4.580333 5.216320 5.924738 44 H 11.079109 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848555 5.916235 7.000624 6.630361 46 H 4.602418 5.546941 4.307136 5.827745 3.809040 47 H 2.670549 8.961741 7.668950 9.029371 8.125010 48 H 2.672845 8.031242 6.531359 8.177551 6.058443 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081177 4.634556 2.417975 0.000000 40 H 5.014507 6.217105 6.009886 4.953523 0.000000 41 H 4.478892 6.250610 4.754099 2.505922 4.300761 42 H 6.201188 7.013105 4.499984 5.239774 4.198420 43 H 6.851318 5.681491 6.554660 8.256402 9.349848 44 H 7.084251 8.241199 3.660989 4.503362 6.693400 45 H 7.965653 6.714236 7.399018 9.219553 11.192498 46 H 5.501207 4.985416 4.180668 5.836441 9.387949 47 H 9.694055 8.522970 8.729771 10.630681 13.272381 48 H 7.810828 7.252972 6.257852 7.893435 11.812422 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588278 9.300097 2.293872 10.228273 0.000000 46 H 8.327665 7.851371 4.769603 7.336213 4.296035 47 H 13.103419 11.190433 4.728486 11.396030 2.463269 48 H 10.347339 10.043530 6.330159 8.910817 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836800774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293192058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2466 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000000810 -0.000000389 2 9 0.000000065 -0.000000012 0.000000192 3 9 -0.000000262 0.000000860 0.000000475 4 8 -0.000000293 0.000000183 0.000000139 5 7 0.000000085 0.000000052 0.000000782 6 7 -0.000000329 -0.000000529 -0.000000423 7 7 0.000000506 0.000000404 0.000000884 8 7 0.000000722 0.000000348 0.000001374 9 7 -0.000000352 -0.000000578 -0.000000497 10 6 -0.000000041 0.000000146 0.000000120 11 6 -0.000000018 -0.000000142 -0.000000155 12 6 0.000000129 -0.000000094 0.000000239 13 6 -0.000000024 0.000000337 0.000000179 14 6 -0.000000332 0.000000330 -0.000000344 15 6 0.000000076 0.000000169 -0.000000410 16 6 0.000000141 0.000000263 0.000000184 17 6 -0.000000092 0.000000617 0.000000381 18 6 -0.000000172 -0.000000514 -0.000000445 19 6 -0.000000081 0.000000407 0.000000356 20 6 -0.000000162 0.000000820 0.000000320 21 6 0.000000194 -0.000000067 0.000000541 22 6 0.000000014 -0.000000555 -0.000000203 23 6 -0.000000167 0.000000706 0.000000458 24 6 0.000000111 -0.000000532 -0.000000305 25 6 -0.000000118 0.000000025 0.000000641 26 6 0.000000496 -0.000000628 -0.000000585 27 6 -0.000000137 -0.000000090 -0.000000629 28 6 -0.000000031 -0.000000687 -0.000000803 29 6 0.000000113 -0.000000136 -0.000000446 30 6 -0.000000084 -0.000000589 -0.000000278 31 6 0.000000285 -0.000000226 -0.000000714 32 1 -0.000000032 -0.000000121 -0.000000245 33 1 0.000000225 -0.000000168 0.000000241 34 1 0.000000230 -0.000000180 0.000000229 35 1 -0.000000332 0.000000310 -0.000000393 36 1 -0.000000347 0.000000394 -0.000000335 37 1 -0.000000343 0.000000132 -0.000000643 38 1 0.000000002 0.000000350 0.000000268 39 1 -0.000000212 0.000000722 0.000000256 40 1 -0.000000003 0.000000328 0.000000368 41 1 -0.000000312 0.000001030 0.000000433 42 1 0.000000449 -0.000000089 0.000000666 43 1 0.000000277 -0.000000867 -0.000000450 44 1 0.000000286 0.000000482 0.000001108 45 1 0.000000095 -0.000000939 -0.000000657 46 1 -0.000000247 0.000000009 -0.000000327 47 1 -0.000000004 -0.000000902 -0.000000782 48 1 -0.000000187 0.000000028 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000081 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.32D-11 DEPred=-2.71D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.03341497D-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: 0.47089 0.52911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 -0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 -0.00000 0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 0.00000 -0.00000 2.15584 A42 2.13187 0.00000 -0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 0.00000 2.07233 A47 2.20930 -0.00000 -0.00000 0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 -0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 -0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.557649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621705 2 9 0 -3.554166 -0.958773 1.771966 3 9 0 -6.963782 -0.889616 -1.441935 4 8 0 -0.771347 0.245919 -1.229450 5 7 0 -2.101970 1.983028 0.745706 6 7 0 1.547139 -1.082995 0.259975 7 7 0 -1.827010 2.687797 -0.372873 8 7 0 -3.686372 3.488528 0.624288 9 7 0 8.584637 0.992319 -1.721474 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290946 12 6 0 -1.349061 0.787611 1.042882 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803571 -2.548622 -0.906790 15 6 0 0.480110 -1.430931 0.907697 16 6 0 -3.931950 -0.771251 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643293 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187751 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218927 2.462673 1.314817 22 6 0 2.395878 -1.261428 2.404871 23 6 0 -5.668769 -0.737680 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579436 -0.398373 26 6 0 5.127241 -0.656748 1.224539 27 6 0 3.959579 -0.086121 -0.813459 28 6 0 6.326038 -0.253752 0.657977 29 6 0 5.153748 0.318103 -1.390300 30 6 0 6.345017 0.238211 -0.655520 31 6 0 7.579642 0.653811 -1.243929 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293428 1.048736 1.149662 34 1 0 -1.717348 0.385035 1.985323 35 1 0 -0.124128 -2.144598 -1.658517 36 1 0 -1.791734 -2.677199 -1.356495 37 1 0 -0.434533 -3.527912 -0.590886 38 1 0 -0.965737 1.199988 -1.302737 39 1 0 -2.690566 0.027780 -2.526458 40 1 0 -5.988685 -1.203351 0.958382 41 1 0 -5.104448 -0.247457 -3.140512 42 1 0 -3.640793 2.041823 2.216529 43 1 0 3.077526 -1.238510 3.243618 44 1 0 -2.874536 4.321618 -1.181321 45 1 0 5.129661 -1.051931 2.235731 46 1 0 3.029802 -0.028390 -1.369663 47 1 0 7.251789 -0.321614 1.220394 48 1 0 5.173441 0.698083 -2.406829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881575 4.569560 6.350371 2.794802 1.350379 8 N 7.089614 4.594902 5.846267 4.737956 2.188973 9 N 9.349291 12.781292 15.664391 9.398597 11.012359 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607566 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875431 3.468092 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554350 25 C 7.021850 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710979 27 C 4.964233 7.993892 10.970889 4.760773 6.592022 28 C 6.083332 9.967771 13.469716 7.361040 8.720218 29 C 6.283835 9.351903 12.177675 5.927717 7.744671 30 C 6.763165 10.262518 13.379633 7.139474 8.738387 31 C 8.188651 11.647220 14.626434 8.360957 9.972917 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980756 5.472919 3.098701 5.121837 37 H 3.893431 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761443 5.393758 42 H 5.761691 3.034587 5.746299 4.830504 2.129496 43 H 2.451893 6.798776 11.086208 6.084873 6.591286 44 H 7.968116 6.088213 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965183 7.982959 46 H 4.883531 7.354188 10.030885 3.813612 5.903869 47 H 6.790836 10.838767 14.473876 8.408004 9.645181 48 H 7.106843 9.817262 12.278599 6.077103 8.032507 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634649 12.740146 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313192 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005867 5.362143 6.863083 10.066798 2.545156 15 C 1.295822 4.891481 6.452982 8.858218 2.527075 16 C 5.492512 4.138800 4.269164 12.831147 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032820 4.720268 14.123172 3.861225 20 C 6.778790 4.599147 4.873437 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276202 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754732 4.038001 26 C 3.732184 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432212 8.561881 4.835151 5.497384 28 C 4.866613 8.728548 10.688973 3.509380 7.856294 29 C 4.206437 7.441880 9.605096 3.512157 6.788267 30 C 5.059975 8.535946 10.622205 2.592457 7.869073 31 C 6.455178 9.663381 11.766433 1.163035 9.183523 32 H 3.327501 4.929215 5.928087 10.926734 2.142094 33 H 2.953559 2.712288 4.211967 9.330951 2.162198 34 H 3.973514 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282492 7.045061 9.256717 2.813202 36 H 4.037639 5.454534 6.747544 11.012159 2.760225 37 H 3.260154 6.373504 7.828252 10.151657 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784935 11.344978 2.702396 40 H 7.569076 5.850882 5.236983 14.979463 4.725561 41 H 7.516983 5.197801 5.490195 13.818168 4.710258 42 H 6.364529 3.226778 2.151805 12.886833 3.901785 43 H 3.356844 7.249094 8.657718 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945235 4.873143 45 H 4.091337 8.317791 10.046639 5.636957 7.075447 46 H 2.442581 5.653307 7.839104 5.658782 4.695877 47 H 5.834821 9.696372 11.598098 3.486759 8.845926 48 H 4.840883 7.556603 9.770903 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801093 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385980 22 C 3.912637 4.480865 6.144154 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579991 4.721819 27 C 5.188901 5.691316 6.947883 5.362856 4.108235 28 C 7.339021 7.754981 9.366534 7.651551 5.968499 29 C 6.549916 6.958975 8.211051 6.628842 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545711 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979217 45 H 6.339371 6.839638 8.562706 6.878863 4.850323 46 H 4.528523 5.065637 6.081792 4.610918 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869061 48 H 7.013774 7.379130 8.447628 6.965335 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105998 6.802416 4.128209 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579969 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458049 10.443118 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272509 10.047955 3.777796 11.631089 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199275 5.170900 35 H 4.579857 3.813005 4.066253 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598908 7.064413 3.955761 5.098709 43 H 7.547695 8.272066 2.218150 8.899716 9.537153 44 H 5.461507 4.629230 7.980420 5.938692 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242454 6.469280 2.659850 8.498601 7.836128 47 H 11.216985 11.087232 4.657331 12.584796 12.469894 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231828 7.962367 0.000000 26 C 8.910525 3.036308 11.050022 1.402751 9.138042 27 C 7.909290 3.766186 9.655550 1.402996 7.705308 28 C 9.945691 4.417375 12.136947 2.424393 9.959416 29 C 9.056408 4.950160 10.877014 2.424381 8.658300 30 C 10.014963 5.216379 12.062682 2.800118 9.744621 31 C 11.244033 6.622182 13.321775 4.229539 10.822229 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253466 3.760954 6.105836 4.568852 3.887184 34 H 2.649698 4.450336 5.155368 5.915382 4.131559 35 H 6.296463 4.862258 5.744742 4.853030 6.445234 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380499 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608507 8.508620 2.163202 9.947131 5.903387 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883919 4.799565 8.189711 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473986 5.779870 8.548411 1.081036 45 H 9.104913 2.747010 11.315088 2.163252 9.557781 46 H 7.242820 4.021113 8.730738 2.146168 6.928771 47 H 10.834993 5.085873 13.139141 3.409993 10.907933 48 H 9.348598 5.891264 11.011171 3.410030 8.717563 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819732 6.764286 6.054499 6.927091 34 H 6.965091 6.346863 8.177160 7.655799 8.485124 35 H 6.172729 4.650604 7.109577 5.830336 6.966608 36 H 7.656119 6.331364 8.708008 7.563907 8.671660 37 H 6.517106 5.586026 7.614794 6.830796 7.755653 38 H 6.852661 5.113923 7.689456 6.183322 7.402096 39 H 8.698084 6.868171 9.566558 7.931481 9.229650 40 H 11.132539 10.166395 12.354933 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421788 11.726095 42 H 9.227392 8.454267 10.345843 9.660454 10.545999 43 H 2.935381 4.308816 4.267097 5.311020 5.297215 44 H 9.726290 8.140554 10.438754 8.973580 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845523 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255810 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856728 5.778100 6.575076 6.176299 5.531639 42 H 11.823685 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216322 5.924738 44 H 11.079105 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848548 5.916269 7.000650 6.630339 46 H 4.602418 5.546947 4.307094 5.827717 3.809074 47 H 2.670549 8.961737 7.668974 9.029390 8.124996 48 H 2.672844 8.031248 6.531328 8.177528 6.058469 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499983 5.239774 4.198414 43 H 6.851318 5.681491 6.554662 8.256401 9.349851 44 H 7.084250 8.241198 3.660988 4.503364 6.693395 45 H 7.965631 6.714201 7.399038 9.219554 11.192505 46 H 5.501233 4.985455 4.180636 5.836432 9.387941 47 H 9.694041 8.522947 8.729787 10.630682 13.272387 48 H 7.810851 7.253003 6.257830 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300137 2.293885 10.228316 0.000000 46 H 8.327659 7.851331 4.769595 7.336161 4.296035 47 H 13.103419 11.190463 4.728489 11.396065 2.463270 48 H 10.347335 10.043496 6.330150 8.910770 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836645884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293036991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000000540 -0.000000387 2 9 0.000000105 -0.000000036 0.000000160 3 9 -0.000000190 0.000000872 0.000000503 4 8 -0.000000067 0.000000283 0.000000133 5 7 0.000000243 0.000000054 0.000000588 6 7 -0.000000064 -0.000000180 -0.000000365 7 7 0.000000210 0.000000232 0.000000622 8 7 0.000000350 0.000000138 0.000001034 9 7 -0.000000031 -0.000000427 -0.000000635 10 6 -0.000000027 0.000000152 0.000000119 11 6 -0.000000080 0.000000003 -0.000000223 12 6 0.000000177 -0.000000136 0.000000282 13 6 -0.000000061 0.000000338 0.000000244 14 6 -0.000000297 0.000000236 -0.000000400 15 6 -0.000000054 -0.000000257 -0.000000279 16 6 -0.000000035 0.000000234 0.000000253 17 6 -0.000000196 0.000000627 0.000000259 18 6 0.000000096 -0.000000433 -0.000000401 19 6 -0.000000059 0.000000416 0.000000309 20 6 -0.000000237 0.000000804 0.000000393 21 6 0.000000310 0.000000050 0.000000823 22 6 0.000000119 -0.000000701 -0.000000449 23 6 -0.000000153 0.000000696 0.000000431 24 6 0.000000026 -0.000000433 -0.000000510 25 6 0.000000360 0.000000299 0.000000980 26 6 -0.000000055 -0.000000715 -0.000000579 27 6 -0.000000066 -0.000000231 -0.000000318 28 6 0.000000052 -0.000000704 -0.000000571 29 6 -0.000000160 -0.000000215 -0.000000431 30 6 -0.000000033 -0.000000413 -0.000000626 31 6 -0.000000029 -0.000000432 -0.000000577 32 1 -0.000000074 -0.000000077 -0.000000221 33 1 0.000000220 -0.000000195 0.000000236 34 1 0.000000234 -0.000000238 0.000000247 35 1 -0.000000337 0.000000311 -0.000000380 36 1 -0.000000355 0.000000401 -0.000000329 37 1 -0.000000353 0.000000140 -0.000000618 38 1 -0.000000006 0.000000336 0.000000339 39 1 -0.000000226 0.000000702 0.000000268 40 1 0.000000006 0.000000331 0.000000347 41 1 -0.000000304 0.000001031 0.000000450 42 1 0.000000407 -0.000000111 0.000000737 43 1 0.000000201 -0.000000898 -0.000000535 44 1 0.000000274 0.000000464 0.000001105 45 1 0.000000144 -0.000000878 -0.000000684 46 1 -0.000000105 -0.000000015 -0.000000281 47 1 0.000000144 -0.000000878 -0.000000711 48 1 -0.000000148 -0.000000005 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000016 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -5.00D-12 DEPred=-2.56D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.27655777D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.247923D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671835 2.621704 2 9 0 -3.554165 -0.958776 1.771965 3 9 0 -6.963782 -0.889615 -1.441934 4 8 0 -0.771347 0.245920 -1.229450 5 7 0 -2.101971 1.983027 0.745708 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372871 8 7 0 -3.686373 3.488527 0.624293 9 7 0 8.584639 0.992315 -1.721474 10 6 0 -1.491789 -0.228670 -0.118117 11 6 0 -0.879068 -1.600215 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548620 -0.906793 15 6 0 0.480110 -1.430931 0.907696 16 6 0 -3.931949 -0.771252 0.483795 17 6 0 -3.423573 -0.236787 -1.772292 18 6 0 2.643293 -0.980270 1.083770 19 6 0 -5.275576 -0.934684 0.187751 20 6 0 -4.761710 -0.391402 -2.121649 21 6 0 -3.218928 2.462671 1.314821 22 6 0 2.395878 -1.261428 2.404870 23 6 0 -5.668769 -0.737679 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398369 26 6 0 5.127239 -0.656739 1.224542 27 6 0 3.959581 -0.086131 -0.813463 28 6 0 6.326036 -0.253744 0.657980 29 6 0 5.153750 0.318092 -1.390304 30 6 0 6.345018 0.238209 -0.655521 31 6 0 7.579643 0.653808 -1.243930 32 1 0 -1.545338 -2.022943 1.050765 33 1 0 -0.293428 1.048735 1.149663 34 1 0 -1.717347 0.385033 1.985323 35 1 0 -0.124128 -2.144595 -1.658520 36 1 0 -1.791733 -2.677197 -1.356498 37 1 0 -0.434533 -3.527910 -0.590890 38 1 0 -0.965737 1.199990 -1.302736 39 1 0 -2.690567 0.027783 -2.526458 40 1 0 -5.988685 -1.203353 0.958382 41 1 0 -5.104449 -0.247454 -3.140512 42 1 0 -3.640793 2.041821 2.216532 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874538 4.321620 -1.181316 45 1 0 5.129658 -1.051913 2.235738 46 1 0 3.029805 -0.028407 -1.369670 47 1 0 7.251786 -0.321598 1.220401 48 1 0 5.173445 0.698064 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998682 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059375 4.790869 7 N 5.881574 4.569560 6.350370 2.794802 1.350379 8 N 7.089611 4.594902 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664393 9.398599 11.012362 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595793 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607566 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536340 2.339566 2.346901 4.867275 4.346968 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875428 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074722 6.554351 25 C 7.021848 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452146 7.710974 27 C 4.964234 7.993893 10.970890 4.760776 6.592029 28 C 6.083332 9.967769 13.469716 7.361040 8.720215 29 C 6.283835 9.351905 12.177677 5.927719 7.744678 30 C 6.763165 10.262518 13.379634 7.139475 8.738389 31 C 8.188651 11.647220 14.626435 8.360958 9.972920 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263169 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394990 3.353958 2.058681 35 H 4.393232 4.993952 6.957209 2.513476 5.170052 36 H 4.824480 3.980757 5.472919 3.098701 5.121836 37 H 3.893432 4.681415 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761688 3.034588 5.746299 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084873 6.591285 44 H 7.968115 6.088213 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965182 7.982951 46 H 4.883532 7.354191 10.030887 3.813617 5.903881 47 H 6.790836 10.838764 14.473875 8.408003 9.645175 48 H 7.106843 9.817264 12.278601 6.077107 8.032517 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634653 12.740150 0.000000 10 C 3.179293 2.946703 4.380060 10.275989 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313194 1.549554 13 C 4.624163 3.312940 4.119679 11.709763 1.531703 14 C 3.005867 5.362142 6.863083 10.066797 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269164 12.831148 2.571201 17 C 5.436373 3.613943 4.437415 12.071057 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123173 3.861225 20 C 6.778790 4.599146 4.873437 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276205 3.504231 22 C 2.313607 6.414438 7.919994 7.772184 4.748263 23 C 7.356621 5.202484 4.986716 14.370200 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754736 4.038001 26 C 3.732185 7.880308 9.758242 4.832391 6.767386 27 C 2.822389 6.432220 8.561889 4.835151 5.497387 28 C 4.866613 8.728545 10.688969 3.509380 7.856294 29 C 4.206436 7.441888 9.605104 3.512157 6.788269 30 C 5.059975 8.535949 10.622207 2.592457 7.869074 31 C 6.455177 9.663385 11.766436 1.163035 9.183524 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330953 2.162198 34 H 3.973513 3.297852 3.919329 10.965402 2.202718 35 H 2.756945 5.282492 7.045061 9.256715 2.813202 36 H 4.037639 5.454533 6.747544 11.012158 2.760224 37 H 3.260154 6.373504 7.828252 10.151655 3.496611 38 H 3.737462 1.954486 4.043847 9.561807 1.929021 39 H 5.191934 3.529779 4.784935 11.344980 2.702396 40 H 7.569075 5.850881 5.236983 14.979464 4.725561 41 H 7.516984 5.197801 5.490195 13.818169 4.710258 42 H 6.364529 3.226779 2.151805 12.886835 3.901786 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130105 2.102444 2.147869 11.945240 4.873143 45 H 4.091339 8.317783 10.046629 5.636957 7.075445 46 H 2.442579 5.653321 7.839117 5.658782 4.695882 47 H 5.834822 9.696367 11.598091 3.486759 8.845924 48 H 4.840882 7.556616 9.770916 3.491782 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801093 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151218 6.637893 8.276402 6.579993 4.721819 27 C 5.188901 5.691321 6.947885 5.362852 4.108235 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549915 6.958980 8.211053 6.628838 5.493887 30 C 7.514187 7.898435 9.341688 7.676710 6.294983 31 C 8.887421 9.217873 10.634234 8.980394 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339373 6.839631 8.562704 6.878869 4.850324 46 H 4.528521 5.065646 6.081796 4.610911 3.695188 47 H 8.283088 8.673894 10.361680 8.623999 6.869061 48 H 7.013773 7.379137 8.447631 6.965329 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802416 4.128210 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078861 25 C 4.579969 4.102869 7.257720 5.179115 4.750253 26 C 9.090144 9.070489 2.508881 10.458048 10.443118 27 C 8.026738 7.446679 2.476205 9.327947 8.824140 28 C 10.272508 10.047955 3.777796 11.631088 11.431684 29 C 9.340709 8.603737 3.756219 10.622173 9.967677 30 C 10.389086 9.843687 4.267621 11.710038 11.220755 31 C 11.727429 11.051837 5.697013 13.031872 12.416596 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199275 5.170900 35 H 4.579857 3.813006 4.066254 5.604464 4.979492 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332201 5.546783 5.559260 38 H 3.984458 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064412 3.955762 5.098710 43 H 7.547693 8.272066 2.218150 8.899715 9.537152 44 H 5.461507 4.629230 7.980420 5.938692 5.163160 45 H 9.233678 9.480849 2.741200 10.605512 10.828770 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216983 11.087232 4.657331 12.584795 12.469894 48 H 9.665549 8.670947 4.626316 10.889435 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231828 7.962368 0.000000 26 C 8.910520 3.036307 11.050022 1.402751 9.138038 27 C 7.909297 3.766186 9.655551 1.402996 7.705317 28 C 9.945687 4.417375 12.136947 2.424393 9.959413 29 C 9.056415 4.950161 10.877016 2.424381 8.658309 30 C 10.014965 5.216379 12.062683 2.800119 9.744624 31 C 11.244035 6.622182 13.321776 4.229539 10.822232 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568852 3.887184 34 H 2.649698 4.450334 5.155368 5.915381 4.131559 35 H 6.296463 4.862258 5.744743 4.853030 6.445235 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380499 7.494788 38 H 3.677341 5.577219 5.089499 5.509245 3.140626 39 H 4.578566 7.200832 3.377343 7.303194 4.142000 40 H 4.608507 8.508618 2.163202 9.947130 5.903387 41 H 5.545264 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883917 4.799566 8.189711 3.146438 43 H 7.554093 1.081048 9.791564 2.946810 8.431131 44 H 3.131292 8.473986 5.779870 8.548412 1.081036 45 H 9.104904 2.747009 11.315087 2.163252 9.557772 46 H 7.242833 4.021114 8.730740 2.146167 6.928786 47 H 10.834986 5.085872 13.139141 3.409993 10.907927 48 H 9.348609 5.891265 11.011174 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683123 4.819738 6.764283 6.054504 6.927092 34 H 6.965087 6.346867 8.177157 7.655803 8.485125 35 H 6.172732 4.650599 7.109579 5.830331 6.966607 36 H 7.656122 6.331361 8.708010 7.563904 8.671659 37 H 6.517111 5.586020 7.614797 6.830791 7.755652 38 H 6.852659 5.113928 7.689454 6.183327 7.402097 39 H 8.698084 6.868173 9.566558 7.931484 9.229652 40 H 11.132538 10.166396 12.354933 11.488471 12.522101 41 H 11.131426 9.359371 12.045106 10.421790 11.726096 42 H 9.227386 8.454273 10.345839 9.660460 10.546000 43 H 2.935380 4.308817 4.267097 5.311022 5.297216 44 H 9.726286 8.140563 10.438751 8.973590 10.097074 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238356 3.318473 0.000000 34 H 9.845524 2.588694 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898482 4.857326 1.774752 38 H 8.563019 4.032641 2.547379 3.469929 3.467151 39 H 10.368896 4.279434 4.505828 4.629358 3.472630 40 H 13.870788 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778099 6.575076 6.176299 5.531640 42 H 11.823687 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580335 5.216320 5.924738 44 H 11.079109 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848549 5.916262 7.000643 6.630344 46 H 4.602419 5.546946 4.307105 5.827724 3.809065 47 H 2.670549 8.961738 7.668969 9.029385 8.124999 48 H 2.672845 8.031246 6.531337 8.177534 6.058462 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014508 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250606 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198415 43 H 6.851318 5.681492 6.554661 8.256401 9.349850 44 H 7.084250 8.241198 3.660989 4.503364 6.693395 45 H 7.965636 6.714209 7.399034 9.219554 11.192503 46 H 5.501226 4.985444 4.180646 5.836435 9.387944 47 H 9.694045 8.522952 8.729785 10.630682 13.272386 48 H 7.810845 7.252994 6.257837 7.893432 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448613 4.162932 9.269419 0.000000 45 H 11.588277 9.300127 2.293882 10.228307 0.000000 46 H 8.327662 7.851342 4.769597 7.336176 4.296035 47 H 13.103419 11.190456 4.728488 11.396059 2.463270 48 H 10.347337 10.043506 6.330152 8.910785 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836571351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292962481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2598 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000000597 -0.000000372 2 9 0.000000092 -0.000000032 0.000000172 3 9 -0.000000219 0.000000869 0.000000495 4 8 -0.000000110 0.000000281 0.000000134 5 7 0.000000240 0.000000012 0.000000637 6 7 -0.000000100 -0.000000245 -0.000000345 7 7 0.000000246 0.000000245 0.000000737 8 7 0.000000414 0.000000220 0.000001082 9 7 -0.000000132 -0.000000464 -0.000000584 10 6 -0.000000036 0.000000155 0.000000120 11 6 -0.000000078 -0.000000024 -0.000000204 12 6 0.000000174 -0.000000102 0.000000269 13 6 -0.000000067 0.000000333 0.000000215 14 6 -0.000000305 0.000000251 -0.000000390 15 6 -0.000000007 -0.000000171 -0.000000326 16 6 0.000000022 0.000000246 0.000000224 17 6 -0.000000162 0.000000623 0.000000305 18 6 0.000000006 -0.000000454 -0.000000427 19 6 -0.000000064 0.000000413 0.000000332 20 6 -0.000000212 0.000000809 0.000000374 21 6 0.000000338 0.000000022 0.000000715 22 6 0.000000108 -0.000000666 -0.000000433 23 6 -0.000000157 0.000000697 0.000000426 24 6 0.000000024 -0.000000465 -0.000000443 25 6 0.000000232 0.000000265 0.000000903 26 6 0.000000102 -0.000000689 -0.000000609 27 6 -0.000000097 -0.000000194 -0.000000384 28 6 0.000000030 -0.000000724 -0.000000592 29 6 -0.000000133 -0.000000183 -0.000000454 30 6 -0.000000084 -0.000000478 -0.000000480 31 6 0.000000139 -0.000000363 -0.000000666 32 1 -0.000000062 -0.000000087 -0.000000223 33 1 0.000000215 -0.000000201 0.000000238 34 1 0.000000234 -0.000000228 0.000000247 35 1 -0.000000334 0.000000311 -0.000000384 36 1 -0.000000349 0.000000399 -0.000000328 37 1 -0.000000350 0.000000135 -0.000000623 38 1 -0.000000003 0.000000323 0.000000317 39 1 -0.000000224 0.000000707 0.000000270 40 1 -0.000000003 0.000000330 0.000000356 41 1 -0.000000308 0.000001030 0.000000445 42 1 0.000000408 -0.000000114 0.000000735 43 1 0.000000222 -0.000000892 -0.000000506 44 1 0.000000273 0.000000470 0.000001106 45 1 0.000000137 -0.000000900 -0.000000675 46 1 -0.000000136 -0.000000002 -0.000000292 47 1 0.000000102 -0.000000886 -0.000000748 48 1 -0.000000150 0.000000015 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000021 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.73104327D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11968 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24069 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 D64 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23550 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 -2.23422 D66 0.92591 -0.00000 0.00000 -0.00000 -0.00000 0.92591 D67 -0.14628 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01385 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95724 0.00000 0.00000 0.00003 0.00003 -2.95721 D90 0.18734 0.00000 0.00000 0.00003 0.00003 0.18737 D91 0.20193 0.00000 0.00000 0.00004 0.00004 0.20197 D92 -2.93667 0.00000 0.00000 0.00004 0.00004 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.326604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621708 2 9 0 -3.554166 -0.958766 1.771969 3 9 0 -6.963782 -0.889620 -1.441932 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101970 1.983030 0.745700 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687796 -0.372881 8 7 0 -3.686373 3.488527 0.624277 9 7 0 8.584637 0.992323 -1.721470 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290949 12 6 0 -1.349061 0.787614 1.042880 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906785 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934682 0.187754 20 6 0 -4.761709 -0.391411 -2.121648 21 6 0 -3.218928 2.462675 1.314810 22 6 0 2.395879 -1.261424 2.404873 23 6 0 -5.668769 -0.737683 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805270 3.579434 -0.398384 26 6 0 5.127245 -0.656775 1.224530 27 6 0 3.959575 -0.086095 -0.813449 28 6 0 6.326042 -0.253778 0.657969 29 6 0 5.153744 0.318131 -1.390289 30 6 0 6.345017 0.238213 -0.655518 31 6 0 7.579642 0.653814 -1.243926 32 1 0 -1.545338 -2.022940 1.050772 33 1 0 -0.293428 1.048739 1.149658 34 1 0 -1.717346 0.385040 1.985321 35 1 0 -0.124130 -2.144601 -1.658513 36 1 0 -1.791734 -2.677203 -1.356489 37 1 0 -0.434533 -3.527913 -0.590879 38 1 0 -0.965737 1.199984 -1.302741 39 1 0 -2.690566 0.027772 -2.526459 40 1 0 -5.988685 -1.203347 0.958387 41 1 0 -5.104448 -0.247467 -3.140511 42 1 0 -3.640794 2.041826 2.216522 43 1 0 3.077527 -1.238503 3.243619 44 1 0 -2.874537 4.321614 -1.181333 45 1 0 5.129667 -1.051982 2.235713 46 1 0 3.029795 -0.028345 -1.369646 47 1 0 7.251796 -0.321660 1.220378 48 1 0 5.173434 0.698132 -2.406810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998685 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881576 4.569559 6.350371 2.794802 1.350379 8 N 7.089615 4.594899 5.846264 4.737955 2.188973 9 N 9.349291 12.781291 15.664393 9.398598 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074722 6.554351 25 C 7.021851 5.085916 6.193114 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452151 7.710991 27 C 4.964232 7.993888 10.970888 4.760768 6.592006 28 C 6.083331 9.967773 13.469718 7.361044 8.720228 29 C 6.283834 9.351899 12.177675 5.927713 7.744657 30 C 6.763164 10.262518 13.379633 7.139474 8.738385 31 C 8.188650 11.647219 14.626435 8.360958 9.972915 32 H 2.800027 2.384949 6.071040 3.308501 4.055946 33 H 3.263173 3.879402 7.413987 2.555992 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472918 3.098701 5.121836 37 H 3.893431 4.681418 7.093375 3.842264 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761692 3.034582 5.746295 4.830502 2.129496 43 H 2.451893 6.798776 11.086207 6.084874 6.591286 44 H 7.968118 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965190 7.982982 46 H 4.883530 7.354180 10.030882 3.813601 5.903840 47 H 6.790836 10.838771 14.473878 8.408010 9.645198 48 H 7.106842 9.817255 12.278598 6.077096 8.032483 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634646 12.740144 0.000000 10 C 3.179293 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119677 11.709763 1.531702 14 C 3.005867 5.362142 6.863082 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831147 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860035 4.371308 19 C 6.824709 5.032820 4.720265 14.123172 3.861224 20 C 6.778789 4.599148 4.873435 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276200 3.504230 22 C 2.313607 6.414440 7.919997 7.772182 4.748264 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672724 8.631302 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754730 4.038001 26 C 3.732183 7.880325 9.758263 4.832391 6.767391 27 C 2.822393 6.432195 8.561864 4.835151 5.497380 28 C 4.866612 8.728559 10.688987 3.509380 7.856298 29 C 4.206439 7.441864 9.605080 3.512157 6.788263 30 C 5.059976 8.535945 10.622204 2.592457 7.869073 31 C 6.455178 9.663379 11.766431 1.163035 9.183523 32 H 3.327501 4.929215 5.928086 10.926735 2.142094 33 H 2.953559 2.712288 4.211968 9.330948 2.162198 34 H 3.973513 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282491 7.045059 9.256720 2.813202 36 H 4.037639 5.454534 6.747542 11.012162 2.760225 37 H 3.260153 6.373504 7.828250 10.151660 3.496611 38 H 3.737462 1.954486 4.043846 9.561804 1.929022 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979463 4.725561 41 H 7.516983 5.197803 5.490194 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886831 3.901784 43 H 3.356844 7.249095 8.657720 7.743188 5.761916 44 H 7.130105 2.102444 2.147869 11.945233 4.873143 45 H 4.091333 8.317815 10.046667 5.636958 7.075453 46 H 2.442586 5.653274 7.839071 5.658782 4.695868 47 H 5.834819 9.696392 11.598121 3.486759 8.845931 48 H 4.840886 7.556576 9.770875 3.491782 7.107903 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637905 8.276405 6.579983 4.721817 27 C 5.188904 5.691304 6.947880 5.362866 4.108237 28 C 7.339019 7.754989 9.366537 7.651546 5.968498 29 C 6.549918 6.958964 8.211049 6.628851 5.493889 30 C 7.514188 7.898432 9.341687 7.676712 6.294983 31 C 8.887422 9.217870 10.634234 8.980398 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979218 45 H 6.339367 6.839655 8.562709 6.878848 4.850320 46 H 4.528528 5.065614 6.081786 4.610938 3.695192 47 H 8.283085 8.673911 10.361685 8.623986 6.869059 48 H 7.013778 7.379113 8.447624 6.965350 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257722 5.179113 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026733 7.446675 2.476205 9.327943 8.824137 28 C 10.272511 10.047957 3.777795 11.631091 11.431685 29 C 9.340705 8.603733 3.756219 10.622169 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727429 11.051837 5.697013 13.031872 12.416596 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272066 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163159 45 H 9.233683 9.480852 2.741199 10.605517 10.828771 46 H 7.242447 6.469276 2.659850 8.498596 7.836125 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665542 8.670942 4.626316 10.889429 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962368 0.000000 26 C 8.910540 3.036308 11.050024 1.402751 9.138058 27 C 7.909274 3.766183 9.655548 1.402996 7.705291 28 C 9.945703 4.417375 12.136949 2.424393 9.959430 29 C 9.056393 4.950158 10.877013 2.424381 8.658283 30 C 10.014962 5.216377 12.062682 2.800118 9.744620 31 C 11.244031 6.622180 13.321776 4.229539 10.822227 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568852 3.887184 34 H 2.649698 4.450336 5.155369 5.915381 4.131559 35 H 6.296461 4.862258 5.744741 4.853031 6.445232 36 H 5.965824 5.804169 4.341031 6.371066 6.410205 37 H 6.875438 4.703481 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509245 3.140625 39 H 4.578565 7.200832 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189712 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431133 44 H 3.131292 8.473988 5.779869 8.548412 1.081036 45 H 9.104939 2.747013 11.315089 2.163252 9.557809 46 H 7.242791 4.021110 8.730735 2.146168 6.928737 47 H 10.835013 5.085874 13.139144 3.409993 10.907956 48 H 9.348573 5.891261 11.011169 3.410030 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683139 4.819717 6.764295 6.054485 6.927089 34 H 6.965099 6.346851 8.177166 7.655788 8.485122 35 H 6.172722 4.650616 7.109572 5.830347 6.966610 36 H 7.656112 6.331374 8.708003 7.563917 8.671662 37 H 6.517094 5.586039 7.614785 6.830809 7.755655 38 H 6.852669 5.113913 7.689463 6.183314 7.402096 39 H 8.698085 6.868169 9.566560 7.931481 9.229651 40 H 11.132541 10.166392 12.354935 11.488468 12.522100 41 H 11.131426 9.359368 12.045106 10.421789 11.726096 42 H 9.227405 8.454253 10.345854 9.660440 10.545997 43 H 2.935383 4.308811 4.267097 5.311016 5.297212 44 H 9.726307 8.140536 10.438769 8.973563 10.097070 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588695 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533273 1.776454 37 H 9.063130 2.488744 4.898482 4.857327 1.774752 38 H 8.563017 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505827 4.629358 3.472626 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176300 5.531637 42 H 11.823683 4.719347 3.650929 2.549127 6.701418 43 H 6.632343 5.176370 4.580337 5.216322 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848543 5.916291 7.000666 6.630324 46 H 4.602419 5.546952 4.307065 5.827696 3.809098 47 H 2.670549 8.961734 7.668989 9.029400 8.124987 48 H 2.672845 8.031252 6.531307 8.177512 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499983 5.239772 4.198410 43 H 6.851318 5.681492 6.554662 8.256401 9.349852 44 H 7.084249 8.241197 3.660988 4.503364 6.693393 45 H 7.965617 6.714178 7.399051 9.219555 11.192508 46 H 5.501251 4.985481 4.180615 5.836428 9.387936 47 H 9.694032 8.522932 8.729798 10.630685 13.272390 48 H 7.810866 7.253024 6.257815 7.893428 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425161 7.546610 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588276 9.300162 2.293893 10.228344 0.000000 46 H 8.327658 7.851304 4.769589 7.336126 4.296035 47 H 13.103420 11.190482 4.728491 11.396089 2.463271 48 H 10.347335 10.043472 6.330145 8.910738 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837698303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294089200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2668 1889. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000000560 -0.000000374 2 9 0.000000094 -0.000000046 0.000000148 3 9 -0.000000198 0.000000873 0.000000510 4 8 -0.000000028 0.000000299 0.000000129 5 7 0.000000264 -0.000000002 0.000000598 6 7 -0.000000058 -0.000000130 -0.000000317 7 7 0.000000189 0.000000171 0.000000628 8 7 0.000000358 0.000000126 0.000000926 9 7 -0.000000049 -0.000000408 -0.000000603 10 6 -0.000000006 0.000000117 0.000000093 11 6 -0.000000143 0.000000068 -0.000000200 12 6 0.000000201 -0.000000080 0.000000300 13 6 -0.000000094 0.000000341 0.000000196 14 6 -0.000000285 0.000000199 -0.000000406 15 6 0.000000010 -0.000000288 -0.000000322 16 6 -0.000000027 0.000000233 0.000000264 17 6 -0.000000193 0.000000623 0.000000289 18 6 -0.000000022 -0.000000464 -0.000000460 19 6 -0.000000033 0.000000412 0.000000357 20 6 -0.000000228 0.000000809 0.000000404 21 6 0.000000384 0.000000067 0.000000820 22 6 0.000000149 -0.000000699 -0.000000455 23 6 -0.000000168 0.000000700 0.000000366 24 6 -0.000000018 -0.000000452 -0.000000448 25 6 0.000000274 0.000000432 0.000001061 26 6 0.000000213 -0.000000663 -0.000000604 27 6 -0.000000053 -0.000000182 -0.000000478 28 6 0.000000067 -0.000000607 -0.000000803 29 6 0.000000100 -0.000000206 -0.000000332 30 6 0.000000039 -0.000000423 -0.000000523 31 6 -0.000000320 -0.000000569 -0.000000497 32 1 -0.000000068 -0.000000060 -0.000000234 33 1 0.000000210 -0.000000215 0.000000240 34 1 0.000000232 -0.000000253 0.000000250 35 1 -0.000000330 0.000000317 -0.000000385 36 1 -0.000000351 0.000000407 -0.000000323 37 1 -0.000000357 0.000000140 -0.000000609 38 1 -0.000000019 0.000000310 0.000000349 39 1 -0.000000227 0.000000699 0.000000278 40 1 -0.000000011 0.000000327 0.000000348 41 1 -0.000000311 0.000001032 0.000000453 42 1 0.000000395 -0.000000120 0.000000757 43 1 0.000000218 -0.000000903 -0.000000498 44 1 0.000000291 0.000000447 0.000001105 45 1 0.000000107 -0.000000864 -0.000000656 46 1 -0.000000132 -0.000000047 -0.000000274 47 1 0.000000030 -0.000000859 -0.000000752 48 1 -0.000000178 -0.000000048 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000039 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.09D-11 DEPred=-5.33D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.63898163D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 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-0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.568727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671841 2.621701 2 9 0 -3.554166 -0.958781 1.771962 3 9 0 -6.963782 -0.889610 -1.441937 4 8 0 -0.771346 0.245923 -1.229448 5 7 0 -2.101970 1.983025 0.745713 6 7 0 1.547139 -1.082995 0.259972 7 7 0 -1.827011 2.687798 -0.372864 8 7 0 -3.686372 3.488526 0.624303 9 7 0 8.584638 0.992312 -1.721477 10 6 0 -1.491789 -0.228670 -0.118117 11 6 0 -0.879068 -1.600216 0.290941 12 6 0 -1.349062 0.787607 1.042886 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803571 -2.548619 -0.906798 15 6 0 0.480110 -1.430934 0.907693 16 6 0 -3.931950 -0.771253 0.483793 17 6 0 -3.423573 -0.236782 -1.772293 18 6 0 2.643292 -0.980271 1.083769 19 6 0 -5.275576 -0.934684 0.187748 20 6 0 -4.761709 -0.391395 -2.121650 21 6 0 -3.218927 2.462669 1.314828 22 6 0 2.395877 -1.261432 2.404869 23 6 0 -5.668769 -0.737675 -1.129741 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579439 -0.398359 26 6 0 5.127235 -0.656712 1.224551 27 6 0 3.959585 -0.086157 -0.813473 28 6 0 6.326032 -0.253718 0.657988 29 6 0 5.153754 0.318065 -1.390314 30 6 0 6.345017 0.238208 -0.655523 31 6 0 7.579643 0.653805 -1.243933 32 1 0 -1.545338 -2.022945 1.050761 33 1 0 -0.293429 1.048732 1.149667 34 1 0 -1.717348 0.385028 1.985324 35 1 0 -0.124127 -2.144593 -1.658524 36 1 0 -1.791733 -2.677194 -1.356504 37 1 0 -0.434533 -3.527910 -0.590897 38 1 0 -0.965736 1.199992 -1.302732 39 1 0 -2.690566 0.027791 -2.526458 40 1 0 -5.988685 -1.203355 0.958378 41 1 0 -5.104448 -0.247444 -3.140512 42 1 0 -3.640792 2.041816 2.216539 43 1 0 3.077523 -1.238518 3.243617 44 1 0 -2.874536 4.321623 -1.181304 45 1 0 5.129652 -1.051864 2.235756 46 1 0 3.029811 -0.028452 -1.369687 47 1 0 7.251779 -0.321551 1.220416 48 1 0 5.173451 0.698016 -2.406854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998681 3.437482 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790869 7 N 5.881573 4.569561 6.350369 2.794802 1.350379 8 N 7.089610 4.594905 5.846268 4.737957 2.188973 9 N 9.349293 12.781293 15.664391 9.398597 11.012363 10 C 3.820453 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595793 2.905841 6.364942 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155612 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224927 3.619403 3.615024 2.749908 3.607566 18 C 2.538547 6.235588 9.933946 4.302822 5.604723 19 C 6.536340 2.339566 2.346901 4.867275 4.346968 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875427 3.468095 5.732493 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050909 5.788776 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599003 11.068320 5.074720 6.554350 25 C 7.021848 5.085920 6.193116 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452141 7.710961 27 C 4.964235 7.993897 10.970891 4.760779 6.592043 28 C 6.083332 9.967766 13.469715 7.361035 8.720203 29 C 6.283837 9.351909 12.177677 5.927722 7.744691 30 C 6.763166 10.262519 13.379633 7.139473 8.738390 31 C 8.188652 11.647221 14.626433 8.360957 9.972921 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263168 3.879403 7.413987 2.555992 2.075309 34 H 3.271463 2.285879 6.394990 3.353958 2.058681 35 H 4.393231 4.993951 6.957210 2.513476 5.170053 36 H 4.824480 3.980755 5.472920 3.098701 5.121836 37 H 3.893432 4.681413 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857005 40 H 6.952594 2.578492 2.609744 5.840173 5.030388 41 H 8.334067 5.200171 2.598972 4.761444 5.393757 42 H 5.761687 3.034591 5.746301 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084873 6.591284 44 H 7.968114 6.088214 6.629240 4.586617 3.127186 45 H 4.444326 8.696692 12.641317 6.965175 7.982928 46 H 4.883533 7.354198 10.030889 3.813627 5.903909 47 H 6.790837 10.838760 14.473873 8.407996 9.645157 48 H 7.106845 9.817270 12.278602 6.077112 8.032540 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634654 12.740151 0.000000 10 C 3.179293 2.946703 4.380061 10.275989 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556886 12 C 3.535546 2.417335 3.596275 10.313195 1.549554 13 C 4.624163 3.312939 4.119681 11.709762 1.531703 14 C 3.005868 5.362143 6.863085 10.066795 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269166 12.831147 2.571201 17 C 5.436373 3.613943 4.437415 12.071056 2.543257 18 C 1.375044 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720270 14.123172 3.861225 20 C 6.778790 4.599145 4.873438 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276206 3.504232 22 C 2.313607 6.414437 7.919992 7.772185 4.748263 23 C 7.356621 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754737 4.038002 26 C 3.732187 7.880293 9.758226 4.832390 6.767382 27 C 2.822386 6.432235 8.561904 4.835151 5.497391 28 C 4.866615 8.728533 10.688955 3.509380 7.856290 29 C 4.206434 7.441902 9.605119 3.512157 6.788273 30 C 5.059975 8.535949 10.622207 2.592457 7.869073 31 C 6.455177 9.663385 11.766436 1.163035 9.183523 32 H 3.327501 4.929214 5.928087 10.926733 2.142094 33 H 2.953558 2.712289 4.211967 9.330955 2.162198 34 H 3.973513 3.297852 3.919329 10.965404 2.202718 35 H 2.756945 5.282493 7.045063 9.256712 2.813203 36 H 4.037639 5.454533 6.747545 11.012155 2.760224 37 H 3.260155 6.373504 7.828252 10.151653 3.496611 38 H 3.737462 1.954486 4.043848 9.561806 1.929021 39 H 5.191934 3.529778 4.784936 11.344978 2.702396 40 H 7.569075 5.850881 5.236985 14.979464 4.725561 41 H 7.516984 5.197799 5.490195 13.818167 4.710258 42 H 6.364528 3.226779 2.151805 12.886837 3.901787 43 H 3.356844 7.249093 8.657715 7.743196 5.761915 44 H 7.130104 2.102444 2.147869 11.945240 4.873144 45 H 4.091343 8.317759 10.046601 5.636956 7.075439 46 H 2.442574 5.653353 7.839149 5.658782 4.695890 47 H 5.834824 9.696347 11.598068 3.486759 8.845919 48 H 4.840879 7.556641 9.770943 3.491783 7.107918 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857399 4.481198 17 C 3.548294 3.643926 1.395742 3.599734 4.883346 18 C 3.663322 4.366458 5.851268 4.278192 2.216632 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728292 4.801093 2.439602 4.668655 6.142820 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151220 6.637883 8.276399 6.580001 4.721821 27 C 5.188898 5.691332 6.947887 5.362842 4.108233 28 C 7.339022 7.754971 9.366531 7.651559 5.968500 29 C 6.549913 6.958990 8.211055 6.628829 5.493886 30 C 7.514187 7.898436 9.341688 7.676708 6.294983 31 C 8.887420 9.217874 10.634233 8.980392 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728032 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608806 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339378 6.839614 8.562701 6.878884 4.850328 46 H 4.528517 5.065668 6.081801 4.610892 3.695185 47 H 8.283090 8.673881 10.361676 8.624008 6.869063 48 H 7.013769 7.379154 8.447634 6.965314 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.105999 6.802414 4.128211 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579970 4.102869 7.257718 5.179116 4.750254 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026741 7.446680 2.476205 9.327950 8.824141 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340712 8.603737 3.756219 10.622174 9.967677 30 C 10.389086 9.843686 4.267622 11.710038 11.220753 31 C 11.727429 11.051835 5.697013 13.031871 12.416594 32 H 2.753925 3.832464 4.316582 3.980425 4.803248 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173432 4.657470 4.199275 5.170900 35 H 4.579857 3.813008 4.066254 5.604465 4.979494 36 H 3.405853 2.965029 5.338907 4.190253 3.825060 37 H 4.581052 4.600171 4.332202 5.546783 5.559261 38 H 3.984458 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598910 7.064410 3.955764 5.098711 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461508 4.629230 7.980418 5.938692 5.163160 45 H 9.233674 9.480847 2.741201 10.605510 10.828768 46 H 7.242462 6.469286 2.659850 8.498607 7.836132 47 H 11.216980 11.087228 4.657331 12.584791 12.469891 48 H 9.665553 8.670948 4.626316 10.889438 9.998779 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638327 5.231828 7.962366 0.000000 26 C 8.910506 3.036306 11.050021 1.402751 9.138022 27 C 7.909311 3.766189 9.655553 1.402996 7.705333 28 C 9.945674 4.417375 12.136945 2.424393 9.959399 29 C 9.056428 4.950163 10.877016 2.424381 8.658324 30 C 10.014966 5.216381 12.062682 2.800119 9.744624 31 C 11.244036 6.622184 13.321774 4.229539 10.822233 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760951 6.105836 4.568852 3.887185 34 H 2.649698 4.450333 5.155368 5.915381 4.131559 35 H 6.296464 4.862258 5.744744 4.853030 6.445236 36 H 5.965827 5.804169 4.341033 6.371066 6.410207 37 H 6.875439 4.703483 5.955920 5.380500 7.494789 38 H 3.677342 5.577218 5.089499 5.509243 3.140627 39 H 4.578567 7.200832 3.377343 7.303193 4.142000 40 H 4.608509 8.508619 2.163202 9.947130 5.903388 41 H 5.545265 9.382660 2.145224 9.744565 5.239337 42 H 1.080819 6.883915 4.799568 8.189710 3.146438 43 H 7.554091 1.081048 9.791564 2.946812 8.431130 44 H 3.131292 8.473984 5.779870 8.548410 1.081036 45 H 9.104878 2.747006 11.315086 2.163252 9.557745 46 H 7.242861 4.021117 8.730743 2.146167 6.928818 47 H 10.834965 5.085872 13.139138 3.409993 10.907904 48 H 9.348632 5.891268 11.011175 3.410030 8.717605 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813225 6.126230 8.077308 7.504466 8.383431 33 H 5.683111 4.819752 6.764273 6.054517 6.927094 34 H 6.965079 6.346877 8.177150 7.655812 8.485126 35 H 6.172740 4.650588 7.109584 5.830321 6.966604 36 H 7.656129 6.331351 8.708015 7.563895 8.671658 37 H 6.517123 5.586007 7.614807 6.830779 7.755651 38 H 6.852651 5.113936 7.689446 6.183334 7.402096 39 H 8.698082 6.868174 9.566556 7.931484 9.229650 40 H 11.132536 10.166399 12.354931 11.488473 12.522101 41 H 11.131425 9.359371 12.045104 10.421790 11.726094 42 H 9.227372 8.454287 10.345827 9.660473 10.546001 43 H 2.935378 4.308822 4.267097 5.311027 5.297219 44 H 9.726269 8.140580 10.438736 8.973606 10.097074 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238358 3.318472 0.000000 34 H 9.845526 2.588693 1.779431 0.000000 35 H 8.206765 3.061839 4.255810 4.713275 0.000000 36 H 9.946402 2.506726 4.733744 4.533272 1.776454 37 H 9.063124 2.488743 4.898481 4.857325 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279434 4.505827 4.629357 3.472632 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856727 5.778100 6.575075 6.176299 5.531642 42 H 11.823688 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176369 4.580334 5.216320 5.924738 44 H 11.079109 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848555 5.916240 7.000627 6.630359 46 H 4.602418 5.546941 4.307133 5.827743 3.809042 47 H 2.670549 8.961740 7.668953 9.029373 8.125008 48 H 2.672844 8.031243 6.531357 8.177549 6.058445 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081175 4.634553 2.417974 0.000000 40 H 5.014508 6.217106 6.009885 4.953523 0.000000 41 H 4.478890 6.250608 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239775 4.198418 43 H 6.851318 5.681492 6.554661 8.256401 9.349850 44 H 7.084251 8.241199 3.660989 4.503363 6.693396 45 H 7.965651 6.714233 7.399021 9.219552 11.192500 46 H 5.501209 4.985418 4.180665 5.836438 9.387948 47 H 9.694054 8.522968 8.729773 10.630679 13.272383 48 H 7.810830 7.252974 6.257850 7.893433 11.812421 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588276 9.300103 2.293873 10.228279 0.000000 46 H 8.327662 7.851368 4.769603 7.336209 4.296035 47 H 13.103417 11.190436 4.728486 11.396034 2.463269 48 H 10.347336 10.043528 6.330158 8.910814 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836095984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292487266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 757. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000151 -0.000000592 -0.000000375 2 9 0.000000098 -0.000000030 0.000000189 3 9 -0.000000226 0.000000864 0.000000487 4 8 -0.000000167 0.000000298 0.000000129 5 7 0.000000256 0.000000096 0.000000536 6 7 -0.000000038 -0.000000294 -0.000000355 7 7 0.000000240 0.000000251 0.000000830 8 7 0.000000389 0.000000320 0.000001128 9 7 -0.000000068 -0.000000472 -0.000000640 10 6 -0.000000055 0.000000183 0.000000126 11 6 -0.000000038 -0.000000090 -0.000000203 12 6 0.000000145 -0.000000072 0.000000274 13 6 -0.000000048 0.000000321 0.000000240 14 6 -0.000000332 0.000000277 -0.000000371 15 6 -0.000000096 -0.000000139 -0.000000293 16 6 0.000000048 0.000000256 0.000000188 17 6 -0.000000141 0.000000622 0.000000311 18 6 0.000000095 -0.000000430 -0.000000348 19 6 -0.000000091 0.000000412 0.000000305 20 6 -0.000000211 0.000000809 0.000000354 21 6 0.000000344 -0.000000084 0.000000737 22 6 0.000000107 -0.000000641 -0.000000499 23 6 -0.000000142 0.000000699 0.000000479 24 6 0.000000007 -0.000000462 -0.000000481 25 6 0.000000301 0.000000131 0.000000825 26 6 -0.000000016 -0.000000715 -0.000000607 27 6 -0.000000077 -0.000000200 -0.000000302 28 6 0.000000035 -0.000000761 -0.000000533 29 6 -0.000000262 -0.000000187 -0.000000492 30 6 -0.000000086 -0.000000485 -0.000000538 31 6 0.000000156 -0.000000298 -0.000000626 32 1 -0.000000060 -0.000000099 -0.000000224 33 1 0.000000196 -0.000000195 0.000000235 34 1 0.000000237 -0.000000219 0.000000247 35 1 -0.000000330 0.000000313 -0.000000392 36 1 -0.000000351 0.000000393 -0.000000336 37 1 -0.000000344 0.000000132 -0.000000633 38 1 0.000000013 0.000000315 0.000000307 39 1 -0.000000230 0.000000709 0.000000262 40 1 0.000000006 0.000000331 0.000000358 41 1 -0.000000305 0.000001030 0.000000442 42 1 0.000000394 -0.000000115 0.000000749 43 1 0.000000208 -0.000000889 -0.000000538 44 1 0.000000258 0.000000484 0.000001107 45 1 0.000000141 -0.000000917 -0.000000682 46 1 -0.000000111 0.000000012 -0.000000288 47 1 0.000000142 -0.000000900 -0.000000721 48 1 -0.000000143 0.000000027 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001128 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000042 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.18D-11 DEPred=-1.57D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.43364384D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.153697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671826 2.621710 2 9 0 -3.554166 -0.958765 1.771970 3 9 0 -6.963782 -0.889623 -1.441932 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101971 1.983031 0.745698 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827010 2.687796 -0.372883 8 7 0 -3.686375 3.488527 0.624274 9 7 0 8.584637 0.992323 -1.721470 10 6 0 -1.491789 -0.228671 -0.118115 11 6 0 -0.879068 -1.600214 0.290951 12 6 0 -1.349061 0.787615 1.042879 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803571 -2.548624 -0.906782 15 6 0 0.480111 -1.430928 0.907701 16 6 0 -3.931949 -0.771249 0.483799 17 6 0 -3.423572 -0.236797 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934683 0.187754 20 6 0 -4.761708 -0.391413 -2.121648 21 6 0 -3.218930 2.462675 1.314807 22 6 0 2.395880 -1.261421 2.404873 23 6 0 -5.668768 -0.737686 -1.129736 24 6 0 3.928010 -0.574166 0.501537 25 6 0 -2.805271 3.579434 -0.398387 26 6 0 5.127247 -0.656786 1.224526 27 6 0 3.959574 -0.086085 -0.813445 28 6 0 6.326044 -0.253789 0.657965 29 6 0 5.153743 0.318141 -1.390285 30 6 0 6.345017 0.238213 -0.655518 31 6 0 7.579643 0.653814 -1.243926 32 1 0 -1.545337 -2.022939 1.050774 33 1 0 -0.293429 1.048741 1.149658 34 1 0 -1.717347 0.385043 1.985321 35 1 0 -0.124130 -2.144601 -1.658512 36 1 0 -1.791734 -2.677204 -1.356486 37 1 0 -0.434532 -3.527912 -0.590876 38 1 0 -0.965737 1.199984 -1.302742 39 1 0 -2.690566 0.027770 -2.526459 40 1 0 -5.988685 -1.203347 0.958387 41 1 0 -5.104447 -0.247471 -3.140512 42 1 0 -3.640796 2.041828 2.216519 43 1 0 3.077528 -1.238498 3.243620 44 1 0 -2.874538 4.321613 -1.181337 45 1 0 5.129670 -1.052002 2.235705 46 1 0 3.029792 -0.028327 -1.369640 47 1 0 7.251799 -0.321680 1.220371 48 1 0 5.173432 0.698150 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998685 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790871 7 N 5.881576 4.569559 6.350372 2.794802 1.350379 8 N 7.089615 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781291 15.664393 9.398599 11.012358 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235590 9.933946 4.302824 5.604728 19 C 6.536342 2.339567 2.346901 4.867274 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978295 7.599004 11.068320 5.074722 6.554352 25 C 7.021851 5.085916 6.193114 3.992475 2.086161 26 C 4.709568 8.703896 12.383747 6.452153 7.710998 27 C 4.964232 7.993887 10.970887 4.760767 6.592002 28 C 6.083331 9.967775 13.469718 7.361046 8.720234 29 C 6.283833 9.351899 12.177674 5.927712 7.744653 30 C 6.763164 10.262518 13.379633 7.139475 8.738387 31 C 8.188649 11.647220 14.626435 8.360958 9.972916 32 H 2.800028 2.384949 6.071040 3.308502 4.055947 33 H 3.263173 3.879402 7.413987 2.555992 2.075308 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393232 4.993952 6.957206 2.513474 5.170051 36 H 4.824479 3.980757 5.472917 3.098701 5.121836 37 H 3.893432 4.681418 7.093375 3.842264 5.910776 38 H 5.155363 4.562237 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761693 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084873 6.591287 44 H 7.968117 6.088211 6.629239 4.586615 3.127186 45 H 4.444325 8.696709 12.641320 6.965192 7.982993 46 H 4.883530 7.354178 10.030881 3.813597 5.903830 47 H 6.790836 10.838774 14.473878 8.408012 9.645207 48 H 7.106841 9.817254 12.278597 6.077094 8.032476 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634647 12.740145 0.000000 10 C 3.179294 2.946703 4.380058 10.275989 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535548 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312941 4.119677 11.709763 1.531702 14 C 3.005866 5.362142 6.863081 10.066801 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831147 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963234 7.761829 6.860034 4.371309 19 C 6.824709 5.032820 4.720264 14.123173 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033230 2.199185 1.322011 12.276201 3.504230 22 C 2.313608 6.414440 7.919998 7.772181 4.748264 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672725 8.631303 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754731 4.038000 26 C 3.732182 7.880332 9.758271 4.832391 6.767393 27 C 2.822394 6.432190 8.561859 4.835151 5.497379 28 C 4.866611 8.728565 10.688994 3.509380 7.856299 29 C 4.206440 7.441860 9.605075 3.512157 6.788263 30 C 5.059976 8.535946 10.622205 2.592457 7.869073 31 C 6.455178 9.663380 11.766432 1.163035 9.183523 32 H 3.327501 4.929215 5.928086 10.926735 2.142094 33 H 2.953561 2.712287 4.211968 9.330949 2.162198 34 H 3.973515 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282491 7.045058 9.256721 2.813201 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260152 6.373504 7.828250 10.151659 3.496611 38 H 3.737463 1.954486 4.043846 9.561805 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569076 5.850882 5.236979 14.979463 4.725561 41 H 7.516982 5.197803 5.490193 13.818169 4.710258 42 H 6.364531 3.226778 2.151805 12.886833 3.901784 43 H 3.356844 7.249094 8.657720 7.743186 5.761916 44 H 7.130105 2.102444 2.147869 11.945234 4.873143 45 H 4.091332 8.317825 10.046680 5.636958 7.075455 46 H 2.442588 5.653263 7.839060 5.658782 4.695865 47 H 5.834818 9.696400 11.598132 3.486759 8.845933 48 H 4.840887 7.556567 9.770865 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196089 6.514633 24 C 4.919869 5.476767 6.968533 5.316926 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637911 8.276406 6.579979 4.721816 27 C 5.188905 5.691301 6.947879 5.362869 4.108237 28 C 7.339019 7.754993 9.366538 7.651543 5.968497 29 C 6.549919 6.958962 8.211048 6.628854 5.493889 30 C 7.514188 7.898433 9.341688 7.676712 6.294983 31 C 8.887422 9.217871 10.634234 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536666 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235150 5.545711 43 H 4.950126 5.342573 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878842 4.850318 46 H 4.528530 5.065607 6.081784 4.610945 3.695193 47 H 8.283084 8.673917 10.361686 8.623982 6.869058 48 H 7.013780 7.379108 8.447623 6.965355 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802419 4.128206 4.726014 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257723 5.179114 4.750253 26 C 9.090149 9.070491 2.508880 10.458052 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272513 10.047957 3.777795 11.631092 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389085 9.843686 4.267621 11.710038 11.220754 31 C 11.727429 11.051837 5.697012 13.031872 12.416595 32 H 2.753925 3.832463 4.316581 3.980425 4.803247 33 H 4.122447 4.470816 3.570093 5.448029 5.721976 34 H 2.914797 4.173433 4.657473 4.199276 5.170901 35 H 4.579856 3.813002 4.066253 5.604462 4.979488 36 H 3.405853 2.965025 5.338905 4.190252 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598905 7.064416 3.955756 5.098706 43 H 7.547695 8.272066 2.218150 8.899717 9.537152 44 H 5.461505 4.629229 7.980422 5.938690 5.163159 45 H 9.233686 9.480852 2.741198 10.605518 10.828771 46 H 7.242445 6.469274 2.659850 8.498594 7.836124 47 H 11.216991 11.087236 4.657330 12.584801 12.469897 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807852 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962369 0.000000 26 C 8.910547 3.036309 11.050024 1.402751 9.138065 27 C 7.909270 3.766182 9.655547 1.402996 7.705285 28 C 9.945710 4.417375 12.136949 2.424392 9.959437 29 C 9.056389 4.950157 10.877012 2.424381 8.658278 30 C 10.014964 5.216377 12.062682 2.800118 9.744621 31 C 11.244032 6.622180 13.321776 4.229539 10.822228 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568854 3.887184 34 H 2.649698 4.450337 5.155369 5.915383 4.131559 35 H 6.296460 4.862258 5.744740 4.853031 6.445231 36 H 5.965823 5.804169 4.341030 6.371066 6.410204 37 H 6.875438 4.703481 5.955918 5.380497 7.494786 38 H 3.677340 5.577221 5.089499 5.509246 3.140624 39 H 4.578564 7.200832 3.377344 7.303192 4.141999 40 H 4.608503 8.508620 2.163202 9.947131 5.903385 41 H 5.545262 9.382659 2.145225 9.744564 5.239337 42 H 1.080819 6.883923 4.799561 8.189714 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473989 5.779869 8.548413 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557820 46 H 7.242781 4.021109 8.730733 2.146168 6.928725 47 H 10.835023 5.085874 13.139145 3.409993 10.907966 48 H 9.348565 5.891260 11.011168 3.410030 8.717524 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683146 4.819713 6.764300 6.054482 6.927090 34 H 6.965105 6.346849 8.177170 7.655786 8.485123 35 H 6.172719 4.650620 7.109569 5.830350 6.966610 36 H 7.656109 6.331377 8.708000 7.563920 8.671663 37 H 6.517088 5.586044 7.614780 6.830812 7.755654 38 H 6.852673 5.113910 7.689466 6.183312 7.402096 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166392 12.354936 11.488467 12.522100 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227413 8.454249 10.345861 9.660437 10.545999 43 H 2.935384 4.308809 4.267097 5.311014 5.297211 44 H 9.726314 8.140530 10.438775 8.973557 10.097071 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588695 1.779431 0.000000 35 H 8.206773 3.061839 4.255810 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533273 1.776454 37 H 9.063129 2.488745 4.898482 4.857327 1.774752 38 H 8.563018 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505827 4.629358 3.472625 40 H 13.870787 4.519248 6.127351 4.671392 6.490541 41 H 12.856729 5.778099 6.575076 6.176300 5.531635 42 H 11.823684 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580337 5.216323 5.924739 44 H 11.079104 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000674 6.630318 46 H 4.602419 5.546953 4.307056 5.827690 3.809106 47 H 2.670549 8.961733 7.668997 9.029407 8.124982 48 H 2.672845 8.031253 6.531301 8.177507 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810606 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014507 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198409 43 H 6.851318 5.681492 6.554662 8.256400 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714168 7.399057 9.219555 11.192510 46 H 5.501258 4.985491 4.180607 5.836426 9.387935 47 H 9.694028 8.522924 8.729803 10.630685 13.272392 48 H 7.810872 7.253031 6.257810 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425161 7.546612 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588276 9.300174 2.293896 10.228356 0.000000 46 H 8.327656 7.851295 4.769587 7.336113 4.296035 47 H 13.103421 11.190492 4.728492 11.396099 2.463271 48 H 10.347334 10.043465 6.330142 8.910728 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837670310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294061155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2291 1671. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000000531 -0.000000379 2 9 0.000000092 -0.000000043 0.000000133 3 9 -0.000000199 0.000000875 0.000000514 4 8 0.000000003 0.000000304 0.000000144 5 7 0.000000233 0.000000046 0.000000558 6 7 -0.000000091 -0.000000081 -0.000000344 7 7 0.000000124 0.000000140 0.000000623 8 7 0.000000244 0.000000088 0.000000942 9 7 -0.000000070 -0.000000398 -0.000000581 10 6 -0.000000011 0.000000105 0.000000098 11 6 -0.000000168 0.000000121 -0.000000228 12 6 0.000000186 -0.000000090 0.000000317 13 6 -0.000000117 0.000000344 0.000000171 14 6 -0.000000255 0.000000185 -0.000000434 15 6 0.000000040 -0.000000346 -0.000000312 16 6 -0.000000038 0.000000232 0.000000274 17 6 -0.000000192 0.000000625 0.000000306 18 6 -0.000000017 -0.000000467 -0.000000486 19 6 -0.000000014 0.000000411 0.000000378 20 6 -0.000000225 0.000000807 0.000000416 21 6 0.000000455 0.000000016 0.000000891 22 6 0.000000158 -0.000000731 -0.000000397 23 6 -0.000000174 0.000000696 0.000000338 24 6 0.000000035 -0.000000436 -0.000000447 25 6 0.000000424 0.000000469 0.000001033 26 6 0.000000080 -0.000000686 -0.000000580 27 6 -0.000000105 -0.000000236 -0.000000417 28 6 0.000000047 -0.000000661 -0.000000623 29 6 -0.000000019 -0.000000207 -0.000000398 30 6 -0.000000001 -0.000000398 -0.000000543 31 6 -0.000000089 -0.000000530 -0.000000627 32 1 -0.000000070 -0.000000055 -0.000000226 33 1 0.000000227 -0.000000221 0.000000243 34 1 0.000000240 -0.000000261 0.000000238 35 1 -0.000000344 0.000000308 -0.000000367 36 1 -0.000000348 0.000000411 -0.000000315 37 1 -0.000000361 0.000000145 -0.000000601 38 1 -0.000000015 0.000000308 0.000000354 39 1 -0.000000234 0.000000690 0.000000286 40 1 -0.000000017 0.000000327 0.000000344 41 1 -0.000000316 0.000001030 0.000000451 42 1 0.000000395 -0.000000097 0.000000735 43 1 0.000000197 -0.000000906 -0.000000512 44 1 0.000000278 0.000000466 0.000001091 45 1 0.000000129 -0.000000854 -0.000000694 46 1 -0.000000128 -0.000000032 -0.000000272 47 1 0.000000099 -0.000000864 -0.000000748 48 1 -0.000000157 -0.000000016 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001091 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000030 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 8.19D-12 DEPred=-2.15D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.05595873D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.168987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671837 2.621703 2 9 0 -3.554165 -0.958777 1.771964 3 9 0 -6.963783 -0.889613 -1.441935 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101970 1.983027 0.745709 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372870 8 7 0 -3.686371 3.488527 0.624294 9 7 0 8.584637 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290943 12 6 0 -1.349061 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430933 0.907695 16 6 0 -3.931949 -0.771252 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934684 0.187750 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218926 2.462671 1.314822 22 6 0 2.395877 -1.261430 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398368 26 6 0 5.127238 -0.656733 1.224544 27 6 0 3.959581 -0.086136 -0.813465 28 6 0 6.326035 -0.253737 0.657982 29 6 0 5.153750 0.318088 -1.390306 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653809 -1.243930 32 1 0 -1.545338 -2.022944 1.050764 33 1 0 -0.293428 1.048734 1.149664 34 1 0 -1.717347 0.385032 1.985323 35 1 0 -0.124128 -2.144596 -1.658520 36 1 0 -1.791734 -2.677197 -1.356499 37 1 0 -0.434534 -3.527911 -0.590891 38 1 0 -0.965736 1.199990 -1.302735 39 1 0 -2.690567 0.027785 -2.526458 40 1 0 -5.988685 -1.203353 0.958381 41 1 0 -5.104449 -0.247451 -3.140512 42 1 0 -3.640792 2.041820 2.216533 43 1 0 3.077524 -1.238514 3.243618 44 1 0 -2.874535 4.321621 -1.181314 45 1 0 5.129657 -1.051902 2.235742 46 1 0 3.029806 -0.028417 -1.369673 47 1 0 7.251784 -0.321587 1.220404 48 1 0 5.173445 0.698055 -2.406839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998682 3.437482 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790868 7 N 5.881574 4.569560 6.350370 2.794802 1.350378 8 N 7.089611 4.594903 5.846267 4.737957 2.188973 9 N 9.349292 12.781291 15.664392 9.398597 11.012360 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155612 6.402100 2.813291 4.995240 15 C 1.751119 4.152742 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317149 17 C 6.224928 3.619403 3.615024 2.749908 3.607566 18 C 2.538546 6.235587 9.933946 4.302822 5.604724 19 C 6.536340 2.339566 2.346901 4.867275 4.346968 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875428 3.468093 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788777 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068320 5.074720 6.554349 25 C 7.021848 5.085919 6.193116 3.992477 2.086161 26 C 4.709569 8.703888 12.383745 6.452144 7.710970 27 C 4.964234 7.993893 10.970890 4.760775 6.592030 28 C 6.083332 9.967768 13.469716 7.361037 8.720210 29 C 6.283836 9.351905 12.177676 5.927719 7.744678 30 C 6.763166 10.262518 13.379633 7.139473 8.738387 31 C 8.188651 11.647220 14.626434 8.360956 9.972918 32 H 2.800027 2.384946 6.071040 3.308501 4.055946 33 H 3.263169 3.879402 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394990 3.353957 2.058681 35 H 4.393231 4.993951 6.957210 2.513476 5.170052 36 H 4.824479 3.980756 5.472919 3.098701 5.121837 37 H 3.893432 4.681414 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030388 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761688 3.034589 5.746300 4.830504 2.129497 43 H 2.451892 6.798774 11.086207 6.084873 6.591285 44 H 7.968115 6.088214 6.629240 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965179 7.982945 46 H 4.883532 7.354191 10.030887 3.813617 5.903885 47 H 6.790837 10.838763 14.473875 8.408000 9.645169 48 H 7.106844 9.817264 12.278601 6.077106 8.032520 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634650 12.740147 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362142 6.863083 10.066797 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269164 12.831147 2.571201 17 C 5.436373 3.613943 4.437414 12.071056 2.543257 18 C 1.375044 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032820 4.720268 14.123172 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276202 3.504231 22 C 2.313607 6.414438 7.919993 7.772184 4.748263 23 C 7.356621 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754733 4.038001 26 C 3.732186 7.880303 9.758237 4.832391 6.767385 27 C 2.822388 6.432221 8.561890 4.835151 5.497387 28 C 4.866614 8.728540 10.688964 3.509380 7.856292 29 C 4.206435 7.441888 9.605105 3.512157 6.788269 30 C 5.059975 8.535947 10.622205 2.592457 7.869073 31 C 6.455177 9.663382 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330952 2.162198 34 H 3.973512 3.297852 3.919329 10.965402 2.202718 35 H 2.756946 5.282492 7.045062 9.256716 2.813203 36 H 4.037640 5.454534 6.747544 11.012158 2.760225 37 H 3.260155 6.373504 7.828252 10.151656 3.496611 38 H 3.737461 1.954486 4.043847 9.561804 1.929021 39 H 5.191934 3.529779 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236983 14.979463 4.725561 41 H 7.516984 5.197801 5.490195 13.818168 4.710258 42 H 6.364528 3.226779 2.151805 12.886833 3.901786 43 H 3.356844 7.249094 8.657717 7.743193 5.761915 44 H 7.130103 2.102444 2.147869 11.945236 4.873143 45 H 4.091340 8.317777 10.046622 5.636957 7.075444 46 H 2.442578 5.653325 7.839122 5.658782 4.695883 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556618 9.770919 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728292 4.801093 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003259 6.466713 6.132154 26 C 6.151219 6.637889 8.276401 6.579996 4.721820 27 C 5.188900 5.691322 6.947885 5.362850 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549915 6.958981 8.211052 6.628837 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412244 2.710994 3.772949 3.728032 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979217 45 H 6.339374 6.839627 8.562703 6.878872 4.850325 46 H 4.528520 5.065649 6.081796 4.610907 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869062 48 H 7.013772 7.379139 8.447631 6.965326 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.105999 6.802414 4.128210 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579969 4.102869 7.257719 5.179116 4.750254 26 C 9.090143 9.070489 2.508881 10.458047 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340709 8.603736 3.756219 10.622172 9.967676 30 C 10.389085 9.843686 4.267622 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753924 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170900 35 H 4.579857 3.813007 4.066254 5.604464 4.979493 36 H 3.405853 2.965028 5.338906 4.190253 3.825060 37 H 4.581052 4.600171 4.332201 5.546783 5.559260 38 H 3.984458 2.885442 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598909 7.064411 3.955763 5.098710 43 H 7.547694 8.272067 2.218150 8.899715 9.537153 44 H 5.461507 4.629230 7.980418 5.938693 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665549 8.670946 4.626316 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231828 7.962365 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138032 27 C 7.909298 3.766187 9.655551 1.402996 7.705318 28 C 9.945682 4.417375 12.136946 2.424393 9.959407 29 C 9.056415 4.950161 10.877015 2.424381 8.658309 30 C 10.014963 5.216380 12.062682 2.800119 9.744621 31 C 11.244033 6.622183 13.321775 4.229540 10.822229 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568851 3.887184 34 H 2.649698 4.450334 5.155368 5.915381 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577219 5.089500 5.509243 3.140626 39 H 4.578566 7.200832 3.377343 7.303193 4.142000 40 H 4.608508 8.508619 2.163202 9.947130 5.903388 41 H 5.545264 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883917 4.799566 8.189709 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779871 8.548410 1.081036 45 H 9.104897 2.747008 11.315087 2.163252 9.557765 46 H 7.242836 4.021115 8.730740 2.146168 6.928790 47 H 10.834980 5.085872 13.139140 3.409993 10.907920 48 H 9.348611 5.891266 11.011173 3.410030 8.717579 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819740 6.764279 6.054505 6.927091 34 H 6.965085 6.346868 8.177155 7.655804 8.485124 35 H 6.172734 4.650598 7.109580 5.830330 6.966607 36 H 7.656124 6.331359 8.708011 7.563902 8.671659 37 H 6.517114 5.586018 7.614801 6.830789 7.755653 38 H 6.852656 5.113927 7.689451 6.183326 7.402095 39 H 8.698084 6.868172 9.566557 7.931483 9.229651 40 H 11.132537 10.166396 12.354932 11.488471 12.522100 41 H 11.131426 9.359370 12.045105 10.421790 11.726095 42 H 9.227382 8.454274 10.345835 9.660461 10.545998 43 H 2.935380 4.308819 4.267097 5.311023 5.297217 44 H 9.726280 8.140564 10.438745 8.973590 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845524 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898481 4.857325 1.774752 38 H 8.563017 4.032641 2.547378 3.469929 3.467152 39 H 10.368895 4.279434 4.505828 4.629358 3.472630 40 H 13.870787 4.519247 6.127351 4.671392 6.490542 41 H 12.856728 5.778100 6.575076 6.176299 5.531641 42 H 11.823685 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580335 5.216321 5.924738 44 H 11.079106 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848551 5.916256 7.000639 6.630348 46 H 4.602419 5.546945 4.307109 5.827727 3.809061 47 H 2.670549 8.961738 7.668964 9.029382 8.125002 48 H 2.672845 8.031246 6.531339 8.177536 6.058459 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081174 4.634553 2.417975 0.000000 40 H 5.014508 6.217106 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754099 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198416 43 H 6.851318 5.681492 6.554661 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503364 6.693396 45 H 7.965640 6.714215 7.399030 9.219553 11.192502 46 H 5.501223 4.985440 4.180647 5.836435 9.387944 47 H 9.694047 8.522957 8.729780 10.630681 13.272385 48 H 7.810843 7.252992 6.257837 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269419 0.000000 45 H 11.588277 9.300121 2.293880 10.228299 0.000000 46 H 8.327661 7.851345 4.769598 7.336180 4.296035 47 H 13.103418 11.190450 4.728488 11.396050 2.463270 48 H 10.347336 10.043508 6.330154 8.910787 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837022268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293413406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000000665 -0.000000371 2 9 0.000000102 -0.000000039 0.000000238 3 9 -0.000000114 0.000000879 0.000000518 4 8 -0.000000145 0.000000185 0.000000099 5 7 0.000000355 -0.000000173 0.000000772 6 7 0.000000075 -0.000000302 -0.000000321 7 7 0.000000404 0.000000413 0.000000576 8 7 0.000000738 0.000000206 0.000001019 9 7 -0.000000036 -0.000000453 -0.000000650 10 6 0.000000063 0.000000149 0.000000105 11 6 -0.000000039 -0.000000066 -0.000000212 12 6 0.000000191 -0.000000174 0.000000237 13 6 0.000000074 0.000000364 0.000000294 14 6 -0.000000312 0.000000262 -0.000000356 15 6 -0.000000141 -0.000000100 -0.000000267 16 6 -0.000000132 0.000000217 0.000000276 17 6 -0.000000250 0.000000633 0.000000148 18 6 0.000000094 -0.000000432 -0.000000406 19 6 -0.000000085 0.000000428 0.000000248 20 6 -0.000000279 0.000000790 0.000000409 21 6 0.000000008 0.000000281 0.000000601 22 6 0.000000122 -0.000000587 -0.000000557 23 6 -0.000000176 0.000000695 0.000000455 24 6 -0.000000072 -0.000000468 -0.000000514 25 6 -0.000000159 0.000000227 0.000001047 26 6 -0.000000030 -0.000000713 -0.000000627 27 6 -0.000000049 -0.000000204 -0.000000279 28 6 0.000000077 -0.000000771 -0.000000507 29 6 -0.000000317 -0.000000188 -0.000000476 30 6 -0.000000133 -0.000000491 -0.000000527 31 6 0.000000165 -0.000000313 -0.000000636 32 1 -0.000000079 -0.000000097 -0.000000217 33 1 0.000000253 -0.000000175 0.000000235 34 1 0.000000204 -0.000000232 0.000000286 35 1 -0.000000317 0.000000329 -0.000000404 36 1 -0.000000378 0.000000397 -0.000000343 37 1 -0.000000349 0.000000133 -0.000000622 38 1 -0.000000041 0.000000386 0.000000326 39 1 -0.000000173 0.000000725 0.000000246 40 1 0.000000026 0.000000337 0.000000344 41 1 -0.000000287 0.000001030 0.000000458 42 1 0.000000428 -0.000000161 0.000000763 43 1 0.000000217 -0.000000889 -0.000000510 44 1 0.000000319 0.000000404 0.000001144 45 1 0.000000152 -0.000000925 -0.000000661 46 1 -0.000000100 0.000000017 -0.000000282 47 1 0.000000147 -0.000000901 -0.000000735 48 1 -0.000000131 0.000000034 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001144 RMS 0.000000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000058 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.36D-11 DEPred=-1.17D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.55153945D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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-0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.042348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671826 2.621713 2 9 0 -3.554165 -0.958755 1.771974 3 9 0 -6.963783 -0.889625 -1.441925 4 8 0 -0.771347 0.245908 -1.229454 5 7 0 -2.101968 1.983032 0.745690 6 7 0 1.547139 -1.082996 0.259978 7 7 0 -1.827007 2.687795 -0.372894 8 7 0 -3.686373 3.488527 0.624258 9 7 0 8.584635 0.992335 -1.721464 10 6 0 -1.491788 -0.228673 -0.118116 11 6 0 -0.879068 -1.600215 0.290954 12 6 0 -1.349058 0.787618 1.042874 13 6 0 -2.971508 -0.419825 -0.464531 14 6 0 -0.803573 -2.548629 -0.906775 15 6 0 0.480110 -1.430928 0.907704 16 6 0 -3.931949 -0.771244 0.483803 17 6 0 -3.423573 -0.236804 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934678 0.187760 20 6 0 -4.761710 -0.391421 -2.121645 21 6 0 -3.218928 2.462678 1.314795 22 6 0 2.395881 -1.261421 2.404875 23 6 0 -5.668769 -0.737687 -1.129731 24 6 0 3.928009 -0.574167 0.501538 25 6 0 -2.805269 3.579430 -0.398403 26 6 0 5.127251 -0.656819 1.224515 27 6 0 3.959568 -0.086051 -0.813431 28 6 0 6.326047 -0.253818 0.657955 29 6 0 5.153736 0.318179 -1.390270 30 6 0 6.345015 0.238219 -0.655514 31 6 0 7.579641 0.653824 -1.243921 32 1 0 -1.545338 -2.022937 1.050779 33 1 0 -0.293425 1.048744 1.149650 34 1 0 -1.717343 0.385049 1.985319 35 1 0 -0.124131 -2.144609 -1.658506 36 1 0 -1.791736 -2.677209 -1.356479 37 1 0 -0.434535 -3.527917 -0.590867 38 1 0 -0.965737 1.199977 -1.302749 39 1 0 -2.690566 0.027758 -2.526460 40 1 0 -5.988685 -1.203338 0.958394 41 1 0 -5.104449 -0.247484 -3.140510 42 1 0 -3.640794 2.041833 2.216509 43 1 0 3.077529 -1.238494 3.243621 44 1 0 -2.874536 4.321607 -1.181355 45 1 0 5.129678 -1.052064 2.235683 46 1 0 3.029782 -0.028269 -1.369618 47 1 0 7.251807 -0.321735 1.220352 48 1 0 5.173421 0.698215 -2.406778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998689 3.437477 6.055994 2.947769 0.000000 6 N 2.562567 5.322111 8.681569 3.059375 4.790869 7 N 5.881580 4.569558 6.350372 2.794802 1.350379 8 N 7.089619 4.594894 5.846259 4.737953 2.188973 9 N 9.349289 12.781288 15.664393 9.398597 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124265 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827447 14 C 3.952137 4.155617 6.402098 2.813290 4.995240 15 C 1.751119 4.152745 7.824660 2.990882 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317146 17 C 6.224928 3.619404 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933945 4.302825 5.604727 19 C 6.536342 2.339567 2.346901 4.867274 4.346966 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468083 5.732485 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978295 7.599003 11.068319 5.074722 6.554349 25 C 7.021856 5.085912 6.193112 3.992474 2.086161 26 C 4.709568 8.703899 12.383747 6.452158 7.711011 27 C 4.964230 7.993880 10.970885 4.760759 6.591978 28 C 6.083331 9.967777 13.469719 7.361050 8.720243 29 C 6.283832 9.351892 12.177673 5.927706 7.744630 30 C 6.763163 10.262515 13.379633 7.139474 8.738379 31 C 8.188648 11.647217 14.626435 8.360957 9.972908 32 H 2.800027 2.384951 6.071038 3.308502 4.055947 33 H 3.263178 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993954 6.957207 2.513474 5.170051 36 H 4.824478 3.980761 5.472917 3.098701 5.121836 37 H 3.893429 4.681421 7.093375 3.842264 5.910776 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030385 41 H 8.334067 5.200172 2.598972 4.761443 5.393760 42 H 5.761696 3.034575 5.746289 4.830500 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968122 6.088207 6.629236 4.586615 3.127186 45 H 4.444326 8.696715 12.641320 6.965200 7.983019 46 H 4.883528 7.354166 10.030877 3.813582 5.903788 47 H 6.790837 10.838778 14.473880 8.408019 9.645225 48 H 7.106839 9.817244 12.278595 6.077084 8.032440 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599965 10.634637 12.740135 0.000000 10 C 3.179293 2.946704 4.380057 10.275986 0.000000 11 C 2.480918 4.441431 5.821285 10.016628 1.556886 12 C 3.535545 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312941 4.119674 11.709762 1.531702 14 C 3.005867 5.362143 6.863079 10.066806 2.545156 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269156 12.831145 2.571201 17 C 5.436371 3.613947 4.437410 12.071057 2.543256 18 C 1.375043 5.963234 7.761829 6.860034 4.371308 19 C 6.824709 5.032820 4.720259 14.123171 3.861224 20 C 6.778788 4.599150 4.873432 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276192 3.504228 22 C 2.313608 6.414443 7.920001 7.772179 4.748266 23 C 7.356620 5.202487 4.986709 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412109 1.323882 1.352939 11.754721 4.038000 26 C 3.732179 7.880346 9.758287 4.832391 6.767396 27 C 2.822397 6.432164 8.561832 4.835151 5.497371 28 C 4.866610 8.728575 10.689006 3.509381 7.856302 29 C 4.206442 7.441834 9.605048 3.512157 6.788255 30 C 5.059976 8.535938 10.622198 2.592458 7.869071 31 C 6.455179 9.663371 11.766423 1.163035 9.183521 32 H 3.327502 4.929216 5.928085 10.926736 2.142094 33 H 2.953558 2.712287 4.211969 9.330939 2.162198 34 H 3.973512 3.297852 3.919329 10.965390 2.202718 35 H 2.756945 5.282491 7.045056 9.256727 2.813201 36 H 4.037639 5.454535 6.747538 11.012168 2.760225 37 H 3.260154 6.373504 7.828248 10.151667 3.496611 38 H 3.737463 1.954486 4.043844 9.561801 1.929021 39 H 5.191932 3.529784 4.784932 11.344981 2.702396 40 H 7.569075 5.850881 5.236973 14.979462 4.725561 41 H 7.516982 5.197806 5.490191 13.818171 4.710258 42 H 6.364528 3.226778 2.151805 12.886823 3.901782 43 H 3.356844 7.249096 8.657723 7.743183 5.761917 44 H 7.130104 2.102444 2.147869 11.945224 4.873142 45 H 4.091327 8.317853 10.046712 5.636959 7.075462 46 H 2.442594 5.653217 7.839014 5.658782 4.695851 47 H 5.834816 9.696420 11.598156 3.486760 8.845938 48 H 4.840891 7.556527 9.770823 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643928 1.395742 3.599729 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396475 5.990201 5.385980 22 C 3.912637 4.480868 6.144154 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003255 6.466710 6.132155 26 C 6.151212 6.637919 8.276408 6.579971 4.721814 27 C 5.188907 5.691281 6.947873 5.362883 4.108239 28 C 7.339017 7.754999 9.366540 7.651538 5.968496 29 C 6.549922 6.958943 8.211043 6.628867 5.493890 30 C 7.514189 7.898426 9.341686 7.676716 6.294983 31 C 8.887423 9.217863 10.634233 8.980403 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237675 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710993 3.772948 3.728034 39 H 3.724197 3.888081 2.128570 3.580767 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608803 5.716213 3.426368 5.364920 6.998277 42 H 4.959779 2.864006 3.700767 6.235148 5.545710 43 H 4.950126 5.342574 7.142231 5.831398 3.498589 44 H 6.420091 4.445600 4.796292 7.180837 6.979218 45 H 6.339359 6.839682 8.562715 6.878824 4.850314 46 H 4.528535 5.065573 6.081775 4.610971 3.695196 47 H 8.283081 8.673929 10.361690 8.623971 6.869056 48 H 7.013784 7.379081 8.447615 6.965376 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414265 4.105994 6.802419 4.128201 4.726011 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579963 4.102867 7.257723 5.179110 4.750251 26 C 9.090151 9.070493 2.508879 10.458053 10.443120 27 C 8.026727 7.446671 2.476205 9.327938 8.824135 28 C 10.272514 10.047959 3.777795 11.631093 11.431687 29 C 9.340699 8.603730 3.756218 10.622164 9.967673 30 C 10.389084 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031871 12.416596 32 H 2.753926 3.832461 4.316581 3.980425 4.803245 33 H 4.122447 4.470816 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657470 4.199277 5.170902 35 H 4.579858 3.813002 4.066253 5.604464 4.979488 36 H 3.405855 2.965024 5.338905 4.190254 3.825055 37 H 4.581055 4.600167 4.332198 5.546785 5.559256 38 H 3.984456 2.885441 4.845004 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316692 4.598902 7.064415 3.955750 5.098702 43 H 7.547695 8.272067 2.218149 8.899717 9.537153 44 H 5.461502 4.629229 7.980423 5.938687 5.163158 45 H 9.233690 9.480855 2.741197 10.605521 10.828772 46 H 7.242436 6.469268 2.659850 8.498587 7.836120 47 H 11.216995 11.087239 4.657330 12.584804 12.469899 48 H 9.665533 8.670937 4.626316 10.889422 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713785 8.820788 0.000000 24 C 7.807850 2.538194 9.735806 0.000000 25 C 2.086455 7.638335 5.231824 7.962367 0.000000 26 C 8.910562 3.036310 11.050025 1.402751 9.138082 27 C 7.909246 3.766180 9.655545 1.402996 7.705259 28 C 9.945720 4.417375 12.136951 2.424392 9.959449 29 C 9.056365 4.950154 10.877010 2.424381 8.658251 30 C 10.014956 5.216375 12.062682 2.800118 9.744614 31 C 11.244024 6.622178 13.321776 4.229539 10.822219 32 H 4.794929 4.236353 4.838302 5.688421 5.922337 33 H 3.253468 3.760960 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155370 5.915378 4.131559 35 H 6.296458 4.862257 5.744740 4.853032 6.445230 36 H 5.965821 5.804168 4.341030 6.371067 6.410203 37 H 6.875436 4.703479 5.955918 5.380499 7.494785 38 H 3.677338 5.577224 5.089498 5.509245 3.140624 39 H 4.578563 7.200833 3.377344 7.303193 4.141999 40 H 4.608498 8.508620 2.163202 9.947130 5.903381 41 H 5.545260 9.382660 2.145225 9.744564 5.239337 42 H 1.080819 6.883925 4.799556 8.189711 3.146438 43 H 7.554100 1.081048 9.791565 2.946806 8.431136 44 H 3.131292 8.473992 5.779867 8.548412 1.081036 45 H 9.104980 2.747017 11.315092 2.163251 9.557852 46 H 7.242739 4.021105 8.730728 2.146168 6.928678 47 H 10.835044 5.085875 13.139147 3.409993 10.907990 48 H 9.348527 5.891257 11.011165 3.410030 8.717481 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385826 2.791658 0.000000 29 C 2.790774 1.386428 2.428317 0.000000 30 C 2.412168 2.412561 1.402734 1.401930 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813216 6.126238 8.077302 7.504474 8.383433 33 H 5.683157 4.819688 6.764307 6.054459 6.927082 34 H 6.965111 6.346830 8.177174 7.655768 8.485115 35 H 6.172710 4.650636 7.109563 5.830365 6.966615 36 H 7.656101 6.331390 8.707995 7.563932 8.671666 37 H 6.517075 5.586064 7.614772 6.830832 7.755659 38 H 6.852682 5.113895 7.689473 6.183298 7.402094 39 H 8.698088 6.868166 9.566562 7.931478 9.229652 40 H 11.132544 10.166387 12.354937 11.488462 12.522098 41 H 11.131427 9.359367 12.045108 10.421788 11.726097 42 H 9.227426 8.454226 10.345871 9.660414 10.545992 43 H 2.935386 4.308804 4.267098 5.311008 5.297207 44 H 9.726332 8.140503 10.438789 8.973529 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150823 3.876940 1.085327 3.409801 2.157474 48 H 3.876150 2.151108 3.409913 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238344 3.318476 0.000000 34 H 9.845513 2.588696 1.779431 0.000000 35 H 8.206778 3.061839 4.255808 4.713275 0.000000 36 H 9.946414 2.506726 4.733745 4.533274 1.776454 37 H 9.063136 2.488745 4.898482 4.857328 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467149 39 H 10.368897 4.279432 4.505828 4.629359 3.472623 40 H 13.870786 4.519248 6.127351 4.671393 6.490543 41 H 12.856731 5.778097 6.575076 6.176302 5.531635 42 H 11.823676 4.719345 3.650931 2.549127 6.701415 43 H 6.632338 5.176370 4.580339 5.216322 5.924738 44 H 11.079096 6.855831 4.775704 5.182992 7.043036 45 H 4.584759 6.848535 5.916325 7.000691 6.630300 46 H 4.602419 5.546958 4.307014 5.827660 3.809137 47 H 2.670549 8.961730 7.669012 9.029417 8.124972 48 H 2.672845 8.031257 6.531267 8.177482 6.058517 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081169 4.634547 2.417975 0.000000 40 H 5.014510 6.217110 6.009883 4.953523 0.000000 41 H 4.478884 6.250602 4.754098 2.505922 4.300761 42 H 6.201179 7.013100 4.499981 5.239770 4.198402 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084247 8.241196 3.660986 4.503364 6.693390 45 H 7.965594 6.714141 7.399072 9.219558 11.192513 46 H 5.501281 4.985527 4.180578 5.836421 9.387927 47 H 9.694018 8.522908 8.729815 10.630689 13.272395 48 H 7.810892 7.253061 6.257788 7.893424 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006738 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448613 4.162932 9.269424 0.000000 45 H 11.588276 9.300202 2.293907 10.228389 0.000000 46 H 8.327655 7.851256 4.769580 7.336064 4.296034 47 H 13.103423 11.190512 4.728494 11.396124 2.463272 48 H 10.347334 10.043430 6.330135 8.910681 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489713 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839631529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296022123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000000487 -0.000000377 2 9 0.000000079 -0.000000036 0.000000065 3 9 -0.000000307 0.000000862 0.000000492 4 8 0.000000032 0.000000389 0.000000158 5 7 0.000000088 0.000000225 0.000000472 6 7 -0.000000203 -0.000000025 -0.000000357 7 7 0.000000005 0.000000002 0.000000716 8 7 0.000000011 0.000000087 0.000000982 9 7 -0.000000134 -0.000000410 -0.000000540 10 6 -0.000000081 0.000000080 0.000000113 11 6 -0.000000236 0.000000154 -0.000000212 12 6 0.000000213 -0.000000003 0.000000383 13 6 -0.000000254 0.000000305 0.000000079 14 6 -0.000000257 0.000000167 -0.000000449 15 6 0.000000162 -0.000000389 -0.000000362 16 6 0.000000112 0.000000250 0.000000215 17 6 -0.000000104 0.000000611 0.000000464 18 6 -0.000000126 -0.000000493 -0.000000505 19 6 0.000000013 0.000000400 0.000000456 20 6 -0.000000156 0.000000828 0.000000392 21 6 0.000000736 -0.000000226 0.000001035 22 6 0.000000161 -0.000000787 -0.000000311 23 6 -0.000000154 0.000000707 0.000000306 24 6 0.000000117 -0.000000430 -0.000000388 25 6 0.000000736 0.000000503 0.000000926 26 6 0.000000169 -0.000000677 -0.000000571 27 6 -0.000000147 -0.000000224 -0.000000485 28 6 0.000000016 -0.000000640 -0.000000667 29 6 0.000000101 -0.000000192 -0.000000404 30 6 0.000000029 -0.000000399 -0.000000509 31 6 -0.000000105 -0.000000553 -0.000000643 32 1 -0.000000052 -0.000000035 -0.000000239 33 1 0.000000158 -0.000000240 0.000000249 34 1 0.000000262 -0.000000252 0.000000194 35 1 -0.000000352 0.000000300 -0.000000361 36 1 -0.000000321 0.000000417 -0.000000305 37 1 -0.000000363 0.000000144 -0.000000602 38 1 0.000000015 0.000000267 0.000000332 39 1 -0.000000285 0.000000670 0.000000315 40 1 -0.000000048 0.000000318 0.000000360 41 1 -0.000000334 0.000001032 0.000000436 42 1 0.000000382 -0.000000067 0.000000712 43 1 0.000000191 -0.000000915 -0.000000514 44 1 0.000000252 0.000000530 0.000001041 45 1 0.000000114 -0.000000827 -0.000000710 46 1 -0.000000144 -0.000000053 -0.000000277 47 1 0.000000069 -0.000000848 -0.000000756 48 1 -0.000000168 -0.000000039 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001041 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000063 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -8.19D-12 DEPred=-3.04D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.02688704D-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: 0.46628 0.53372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 -0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 -0.00000 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3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.809185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621707 2 9 0 -3.554165 -0.958765 1.771969 3 9 0 -6.963783 -0.889618 -1.441930 4 8 0 -0.771347 0.245914 -1.229452 5 7 0 -2.101968 1.983029 0.745699 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687795 -0.372882 8 7 0 -3.686371 3.488528 0.624277 9 7 0 8.584636 0.992327 -1.721469 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349059 0.787613 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548625 -0.906785 15 6 0 0.480110 -1.430931 0.907699 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187755 20 6 0 -4.761710 -0.391410 -2.121647 21 6 0 -3.218926 2.462675 1.314809 22 6 0 2.395879 -1.261428 2.404872 23 6 0 -5.668769 -0.737682 -1.129735 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398385 26 6 0 5.127244 -0.656773 1.224531 27 6 0 3.959574 -0.086095 -0.813449 28 6 0 6.326041 -0.253775 0.657970 29 6 0 5.153743 0.318132 -1.390288 30 6 0 6.345016 0.238215 -0.655518 31 6 0 7.579641 0.653817 -1.243926 32 1 0 -1.545339 -2.022940 1.050771 33 1 0 -0.293426 1.048738 1.149656 34 1 0 -1.717344 0.385040 1.985321 35 1 0 -0.124130 -2.144604 -1.658513 36 1 0 -1.791735 -2.677203 -1.356489 37 1 0 -0.434535 -3.527914 -0.590879 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690567 0.027771 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104449 -0.247467 -3.140511 42 1 0 -3.640791 2.041827 2.216522 43 1 0 3.077527 -1.238507 3.243619 44 1 0 -2.874535 4.321614 -1.181334 45 1 0 5.129667 -1.051979 2.235714 46 1 0 3.029794 -0.028346 -1.369646 47 1 0 7.251795 -0.321657 1.220379 48 1 0 5.173433 0.698132 -2.406810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594898 5.846264 4.737955 2.188973 9 N 9.349291 12.781289 15.664392 9.398597 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468088 5.732490 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193114 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452150 7.710988 27 C 4.964232 7.993886 10.970887 4.760767 6.592004 28 C 6.083332 9.967771 13.469717 7.361043 8.720224 29 C 6.283834 9.351898 12.177674 5.927712 7.744654 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188650 11.647218 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993953 6.957208 2.513475 5.170052 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034582 5.746296 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591287 44 H 7.968119 6.088210 6.629238 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965189 7.982979 46 H 4.883530 7.354179 10.030882 3.813600 5.903838 47 H 6.790837 10.838770 14.473877 8.408009 9.645194 48 H 7.106842 9.817254 12.278598 6.077095 8.032480 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531703 14 C 3.005868 5.362143 6.863082 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269160 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032819 4.720264 14.123171 3.861225 20 C 6.778789 4.599148 4.873435 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414441 7.919997 7.772182 4.748265 23 C 7.356620 5.202485 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754725 4.038001 26 C 3.732183 7.880323 9.758260 4.832391 6.767390 27 C 2.822392 6.432192 8.561861 4.835151 5.497379 28 C 4.866612 8.728556 10.688983 3.509381 7.856296 29 C 4.206438 7.441861 9.605076 3.512157 6.788262 30 C 5.059976 8.535941 10.622199 2.592457 7.869071 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330944 2.162198 34 H 3.973511 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747541 11.012163 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561802 1.929021 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236978 14.979462 4.725561 41 H 7.516983 5.197803 5.490194 13.818170 4.710258 42 H 6.364527 3.226779 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657721 7.743189 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091334 8.317812 10.046663 5.636958 7.075452 46 H 2.442585 5.653272 7.839069 5.658782 4.695867 47 H 5.834820 9.696388 11.598117 3.486759 8.845930 48 H 4.840886 7.556573 9.770871 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188903 5.691301 6.947879 5.362866 4.108236 28 C 7.339019 7.754986 9.366536 7.651547 5.968498 29 C 6.549918 6.958961 8.211047 6.628852 5.493888 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217866 10.634233 8.980399 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979217 45 H 6.339367 6.839652 8.562709 6.878850 4.850320 46 H 4.528527 5.065612 6.081785 4.610938 3.695191 47 H 8.283085 8.673908 10.361684 8.623988 6.869059 48 H 7.013778 7.379110 8.447623 6.965351 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802416 4.128206 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257720 5.179113 4.750253 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340704 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604464 4.979491 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064412 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163159 45 H 9.233683 9.480852 2.741199 10.605516 10.828771 46 H 7.242446 6.469275 2.659850 8.498595 7.836125 47 H 11.216988 11.087234 4.657331 12.584798 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231826 7.962365 0.000000 26 C 8.910536 3.036308 11.050023 1.402751 9.138055 27 C 7.909271 3.766184 9.655548 1.402996 7.705288 28 C 9.945699 4.417375 12.136948 2.424393 9.959426 29 C 9.056390 4.950158 10.877012 2.424381 8.658280 30 C 10.014958 5.216378 12.062681 2.800118 9.744616 31 C 11.244027 6.622181 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883920 4.799562 8.189709 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779869 8.548410 1.081036 45 H 9.104936 2.747013 11.315089 2.163252 9.557805 46 H 7.242789 4.021111 8.730734 2.146168 6.928735 47 H 10.835008 5.085874 13.139143 3.409993 10.907952 48 H 9.348569 5.891262 11.011169 3.410030 8.717530 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683136 4.819713 6.764291 6.054482 6.927085 34 H 6.965096 6.346848 8.177163 7.655785 8.485118 35 H 6.172723 4.650616 7.109573 5.830347 6.966611 36 H 7.656113 6.331374 8.708004 7.563917 8.671663 37 H 6.517097 5.586041 7.614788 6.830811 7.755657 38 H 6.852668 5.113911 7.689461 6.183312 7.402093 39 H 8.698085 6.868169 9.566560 7.931480 9.229651 40 H 11.132540 10.166391 12.354934 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421789 11.726096 42 H 9.227401 8.454250 10.345850 9.660437 10.545993 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726304 8.140533 10.438765 8.973559 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629359 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823679 4.719347 3.650929 2.549127 6.701419 43 H 6.632344 5.176369 4.580338 5.216322 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916288 7.000663 6.630325 46 H 4.602419 5.546951 4.307062 5.827694 3.809098 47 H 2.670549 8.961735 7.668986 9.029397 8.124988 48 H 2.672845 8.031251 6.531303 8.177509 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499983 5.239773 4.198410 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503364 6.693393 45 H 7.965619 6.714181 7.399050 9.219555 11.192507 46 H 5.501251 4.985482 4.180613 5.836428 9.387935 47 H 9.694034 8.522934 8.729796 10.630685 13.272389 48 H 7.810867 7.253026 6.257813 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300158 2.293893 10.228341 0.000000 46 H 8.327658 7.851301 4.769590 7.336124 4.296035 47 H 13.103421 11.190478 4.728491 11.396084 2.463271 48 H 10.347335 10.043469 6.330145 8.910735 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838333704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294724591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000095 -0.000000591 -0.000000420 2 9 0.000000088 -0.000000039 0.000000147 3 9 -0.000000206 0.000000872 0.000000502 4 8 -0.000000092 0.000000308 0.000000123 5 7 0.000000331 0.000000011 0.000000509 6 7 0.000000009 -0.000000184 -0.000000312 7 7 0.000000159 0.000000211 0.000000774 8 7 0.000000362 0.000000280 0.000000958 9 7 0.000000011 -0.000000405 -0.000000649 10 6 -0.000000002 0.000000136 0.000000117 11 6 -0.000000101 0.000000031 -0.000000187 12 6 0.000000192 -0.000000054 0.000000311 13 6 -0.000000072 0.000000330 0.000000212 14 6 -0.000000296 0.000000213 -0.000000390 15 6 -0.000000116 -0.000000256 -0.000000258 16 6 -0.000000023 0.000000239 0.000000249 17 6 -0.000000167 0.000000625 0.000000298 18 6 0.000000113 -0.000000441 -0.000000407 19 6 -0.000000031 0.000000416 0.000000343 20 6 -0.000000237 0.000000807 0.000000383 21 6 0.000000388 -0.000000018 0.000000791 22 6 0.000000139 -0.000000654 -0.000000530 23 6 -0.000000162 0.000000695 0.000000410 24 6 -0.000000067 -0.000000443 -0.000000534 25 6 0.000000276 0.000000290 0.000000969 26 6 0.000000031 -0.000000700 -0.000000618 27 6 -0.000000020 -0.000000204 -0.000000342 28 6 0.000000099 -0.000000685 -0.000000655 29 6 -0.000000130 -0.000000203 -0.000000384 30 6 -0.000000026 -0.000000427 -0.000000583 31 6 -0.000000185 -0.000000491 -0.000000514 32 1 -0.000000055 -0.000000067 -0.000000241 33 1 0.000000186 -0.000000218 0.000000240 34 1 0.000000234 -0.000000241 0.000000241 35 1 -0.000000329 0.000000318 -0.000000393 36 1 -0.000000350 0.000000404 -0.000000328 37 1 -0.000000355 0.000000138 -0.000000618 38 1 -0.000000012 0.000000299 0.000000333 39 1 -0.000000221 0.000000704 0.000000269 40 1 -0.000000005 0.000000331 0.000000346 41 1 -0.000000308 0.000001031 0.000000446 42 1 0.000000379 -0.000000130 0.000000781 43 1 0.000000211 -0.000000899 -0.000000510 44 1 0.000000277 0.000000461 0.000001110 45 1 0.000000139 -0.000000895 -0.000000660 46 1 -0.000000096 -0.000000012 -0.000000268 47 1 0.000000097 -0.000000883 -0.000000740 48 1 -0.000000150 -0.000000011 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.18D-11 DEPred=-2.81D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.62209505D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 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0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.285653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621709 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963784 -0.889620 -1.441926 4 8 0 -0.771347 0.245910 -1.229454 5 7 0 -2.101966 1.983030 0.745694 6 7 0 1.547138 -1.082996 0.259977 7 7 0 -1.827005 2.687794 -0.372888 8 7 0 -3.686368 3.488529 0.624268 9 7 0 8.584633 0.992335 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290951 12 6 0 -1.349058 0.787614 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906781 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423574 -0.236799 -1.772291 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761710 -0.391414 -2.121646 21 6 0 -3.218924 2.462678 1.314803 22 6 0 2.395880 -1.261429 2.404873 23 6 0 -5.668770 -0.737683 -1.129732 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805264 3.579433 -0.398393 26 6 0 5.127246 -0.656790 1.224525 27 6 0 3.959571 -0.086077 -0.813442 28 6 0 6.326042 -0.253790 0.657965 29 6 0 5.153739 0.318152 -1.390280 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653823 -1.243923 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293424 1.048739 1.149653 34 1 0 -1.717343 0.385044 1.985319 35 1 0 -0.124131 -2.144608 -1.658511 36 1 0 -1.791737 -2.677207 -1.356485 37 1 0 -0.434536 -3.527917 -0.590874 38 1 0 -0.965735 1.199979 -1.302746 39 1 0 -2.690567 0.027766 -2.526460 40 1 0 -5.988685 -1.203341 0.958392 41 1 0 -5.104450 -0.247473 -3.140509 42 1 0 -3.640790 2.041832 2.216516 43 1 0 3.077528 -1.238507 3.243619 44 1 0 -2.874531 4.321611 -1.181345 45 1 0 5.129670 -1.052012 2.235702 46 1 0 3.029789 -0.028316 -1.369635 47 1 0 7.251799 -0.321685 1.220369 48 1 0 5.173427 0.698166 -2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781287 15.664392 9.398595 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933945 4.302824 5.604724 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875436 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074721 6.554346 25 C 7.021856 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710994 27 C 4.964232 7.993882 10.970886 4.760763 6.591990 28 C 6.083331 9.967772 13.469717 7.361045 8.720228 29 C 6.283833 9.351894 12.177673 5.927708 7.744640 30 C 6.763164 10.262514 13.379632 7.139472 8.738377 31 C 8.188649 11.647215 14.626434 8.360955 9.972905 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263178 3.879402 7.413987 2.555992 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170051 36 H 4.824478 3.980759 5.472919 3.098701 5.121837 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034581 5.746294 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084876 6.591289 44 H 7.968122 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965193 7.982992 46 H 4.883529 7.354172 10.030880 3.813592 5.903815 47 H 6.790837 10.838771 14.473878 8.408012 9.645203 48 H 7.106841 9.817248 12.278596 6.077089 8.032460 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634635 12.740131 0.000000 10 C 3.179291 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535543 2.417334 3.596275 10.313182 1.549554 13 C 4.624162 3.312941 4.119676 11.709760 1.531702 14 C 3.005869 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831144 2.571201 17 C 5.436372 3.613946 4.437412 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123170 3.861225 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276188 3.504229 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986712 14.370199 4.327774 24 C 2.446590 6.672719 8.631297 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754717 4.038000 26 C 3.732181 7.880328 9.758267 4.832391 6.767391 27 C 2.822394 6.432177 8.561846 4.835151 5.497374 28 C 4.866611 8.728559 10.688987 3.509380 7.856297 29 C 4.206439 7.441846 9.605060 3.512157 6.788258 30 C 5.059976 8.535935 10.622194 2.592457 7.869070 31 C 6.455178 9.663368 11.766419 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330939 2.162198 34 H 3.973510 3.297852 3.919329 10.965390 2.202718 35 H 2.756947 5.282491 7.045058 9.256725 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260156 6.373504 7.828250 10.151667 3.496611 38 H 3.737460 1.954485 4.043845 9.561798 1.929021 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236978 14.979460 4.725561 41 H 7.516983 5.197804 5.490192 13.818170 4.710258 42 H 6.364526 3.226778 2.151805 12.886820 3.901783 43 H 3.356844 7.249097 8.657723 7.743186 5.761917 44 H 7.130101 2.102444 2.147869 11.945219 4.873142 45 H 4.091331 8.317826 10.046680 5.636959 7.075455 46 H 2.442588 5.653247 7.839044 5.658782 4.695860 47 H 5.834818 9.696396 11.598127 3.486759 8.845932 48 H 4.840888 7.556550 9.770847 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781258 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691291 6.947876 5.362873 4.108237 28 C 7.339018 7.754988 9.366537 7.651544 5.968497 29 C 6.549919 6.958952 8.211045 6.628859 5.493889 30 C 7.514188 7.898425 9.341685 7.676715 6.294983 31 C 8.887422 9.217862 10.634231 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065595 6.081780 4.610951 3.695193 47 H 8.283083 8.673914 10.361685 8.623982 6.869058 48 H 7.013780 7.379096 8.447619 6.965361 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458050 10.443119 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431686 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581054 4.600169 4.332200 5.546785 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064412 3.955756 5.098705 43 H 7.547695 8.272068 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980419 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242441 6.469272 2.659850 8.498591 7.836123 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665536 8.670939 4.626316 10.889424 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962363 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138062 27 C 7.909258 3.766182 9.655546 1.402996 7.705273 28 C 9.945703 4.417375 12.136949 2.424393 9.959430 29 C 9.056376 4.950156 10.877011 2.424381 8.658263 30 C 10.014953 5.216377 12.062681 2.800118 9.744610 31 C 11.244020 6.622180 13.321774 4.229539 10.822215 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760958 6.105836 4.568847 3.887184 34 H 2.649698 4.450337 5.155369 5.915377 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371068 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578564 7.200834 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799560 8.189707 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548407 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242766 4.021109 8.730731 2.146168 6.928709 47 H 10.835018 5.085874 13.139144 3.409993 10.907962 48 H 9.348548 5.891260 11.011166 3.410030 8.717505 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819701 6.764294 6.054470 6.927080 34 H 6.965101 6.346839 8.177165 7.655776 8.485115 35 H 6.172719 4.650625 7.109570 5.830355 6.966613 36 H 7.656109 6.331381 8.708001 7.563924 8.671665 37 H 6.517090 5.586051 7.614783 6.830821 7.755660 38 H 6.852672 5.113903 7.689464 6.183304 7.402091 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132540 10.166389 12.354934 11.488464 12.522097 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227408 8.454237 10.345855 9.660424 10.545989 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726311 8.140517 10.438769 8.973542 10.097059 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238343 3.318474 0.000000 34 H 9.845513 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898482 4.857327 1.774752 38 H 8.563012 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629358 3.472627 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823673 4.719347 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216323 5.924738 44 H 11.079091 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000673 6.630316 46 H 4.602419 5.546954 4.307041 5.827679 3.809114 47 H 2.670549 8.961733 7.668993 9.029403 8.124982 48 H 2.672845 8.031253 6.531286 8.177496 6.058500 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851317 5.681490 6.554665 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714167 7.399057 9.219557 11.192508 46 H 5.501263 4.985501 4.180598 5.836425 9.387931 47 H 9.694029 8.522926 8.729802 10.630686 13.272390 48 H 7.810877 7.253041 6.257800 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300173 2.293898 10.228356 0.000000 46 H 8.327657 7.851281 4.769586 7.336096 4.296034 47 H 13.103421 11.190487 4.728492 11.396095 2.463271 48 H 10.347334 10.043450 6.330142 8.910708 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839425227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295816040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3423 3119. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000000579 -0.000000387 2 9 0.000000084 -0.000000040 0.000000146 3 9 -0.000000207 0.000000871 0.000000506 4 8 -0.000000071 0.000000294 0.000000136 5 7 0.000000234 0.000000065 0.000000538 6 7 -0.000000074 -0.000000158 -0.000000374 7 7 0.000000168 0.000000184 0.000000711 8 7 0.000000343 0.000000182 0.000001001 9 7 -0.000000050 -0.000000420 -0.000000609 10 6 -0.000000002 0.000000115 0.000000097 11 6 -0.000000138 0.000000053 -0.000000207 12 6 0.000000187 -0.000000060 0.000000325 13 6 -0.000000098 0.000000334 0.000000166 14 6 -0.000000285 0.000000205 -0.000000409 15 6 0.000000004 -0.000000254 -0.000000286 16 6 -0.000000007 0.000000236 0.000000252 17 6 -0.000000168 0.000000624 0.000000322 18 6 -0.000000022 -0.000000465 -0.000000436 19 6 -0.000000022 0.000000411 0.000000369 20 6 -0.000000212 0.000000812 0.000000397 21 6 0.000000407 -0.000000041 0.000000858 22 6 0.000000130 -0.000000693 -0.000000410 23 6 -0.000000173 0.000000701 0.000000366 24 6 0.000000008 -0.000000445 -0.000000465 25 6 0.000000333 0.000000362 0.000000951 26 6 0.000000154 -0.000000678 -0.000000576 27 6 -0.000000067 -0.000000196 -0.000000456 28 6 0.000000064 -0.000000635 -0.000000737 29 6 0.000000045 -0.000000205 -0.000000360 30 6 0.000000049 -0.000000414 -0.000000568 31 6 -0.000000251 -0.000000527 -0.000000506 32 1 -0.000000060 -0.000000064 -0.000000236 33 1 0.000000206 -0.000000216 0.000000243 34 1 0.000000235 -0.000000247 0.000000239 35 1 -0.000000334 0.000000317 -0.000000382 36 1 -0.000000347 0.000000409 -0.000000323 37 1 -0.000000358 0.000000142 -0.000000610 38 1 -0.000000010 0.000000311 0.000000332 39 1 -0.000000232 0.000000699 0.000000280 40 1 -0.000000015 0.000000326 0.000000348 41 1 -0.000000313 0.000001032 0.000000449 42 1 0.000000396 -0.000000105 0.000000735 43 1 0.000000205 -0.000000905 -0.000000508 44 1 0.000000280 0.000000469 0.000001099 45 1 0.000000117 -0.000000865 -0.000000675 46 1 -0.000000136 -0.000000039 -0.000000276 47 1 0.000000056 -0.000000865 -0.000000742 48 1 -0.000000171 -0.000000037 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000030 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.64D-11 DEPred=-1.29D-12 R=-2.05D+01 Trust test=-2.05D+01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.59943182D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 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0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.049417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671843 2.621703 2 9 0 -3.554165 -0.958773 1.771966 3 9 0 -6.963783 -0.889613 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827007 2.687796 -0.372874 8 7 0 -3.686368 3.488529 0.624290 9 7 0 8.584635 0.992324 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391402 -2.121648 21 6 0 -3.218923 2.462673 1.314819 22 6 0 2.395878 -1.261434 2.404870 23 6 0 -5.668769 -0.737678 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579437 -0.398372 26 6 0 5.127239 -0.656739 1.224542 27 6 0 3.959579 -0.086129 -0.813462 28 6 0 6.326035 -0.253741 0.657980 29 6 0 5.153747 0.318097 -1.390302 30 6 0 6.345015 0.238213 -0.655520 31 6 0 7.579640 0.653814 -1.243929 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717346 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356497 37 1 0 -0.434536 -3.527913 -0.590888 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104449 -0.247455 -3.140511 42 1 0 -3.640789 2.041824 2.216531 43 1 0 3.077525 -1.238519 3.243617 44 1 0 -2.874532 4.321619 -1.181319 45 1 0 5.129658 -1.051914 2.235737 46 1 0 3.029803 -0.028405 -1.369668 47 1 0 7.251785 -0.321596 1.220400 48 1 0 5.173442 0.698070 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998686 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881578 4.569560 6.350370 2.794802 1.350379 8 N 7.089616 4.594903 5.846268 4.737957 2.188973 9 N 9.349292 12.781289 15.664390 9.398595 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468093 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021853 5.085919 6.193117 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993891 10.970889 4.760773 6.592022 28 C 6.083332 9.967767 13.469715 7.361038 8.720209 29 C 6.283835 9.351902 12.177675 5.927716 7.744670 30 C 6.763166 10.262516 13.379632 7.139472 8.738382 31 C 8.188651 11.647218 14.626433 8.360955 9.972912 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824478 3.980757 5.472920 3.098700 5.121837 37 H 3.893429 4.681415 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034588 5.746301 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084875 6.591287 44 H 7.968119 6.088213 6.629241 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982949 46 H 4.883532 7.354188 10.030885 3.813614 5.903874 47 H 6.790837 10.838763 14.473874 8.408001 9.645170 48 H 7.106843 9.817261 12.278599 6.077103 8.032508 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634643 12.740139 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269165 12.831145 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032820 4.720269 14.123170 3.861225 20 C 6.778790 4.599147 4.873439 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276195 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356620 5.202485 4.986717 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754726 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432213 8.561881 4.835151 5.497384 28 C 4.866613 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441880 9.605095 3.512157 6.788266 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455177 9.663376 11.766426 1.163035 9.183521 32 H 3.327502 4.929214 5.928087 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828252 10.151660 3.496611 38 H 3.737460 1.954486 4.043847 9.561801 1.929021 39 H 5.191933 3.529780 4.784936 11.344978 2.702396 40 H 7.569075 5.850882 5.236984 14.979461 4.725561 41 H 7.516984 5.197801 5.490197 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249097 8.657719 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945228 4.873143 45 H 4.091339 8.317781 10.046626 5.636957 7.075445 46 H 2.442578 5.653313 7.839110 5.658782 4.695878 47 H 5.834822 9.696362 11.598085 3.486759 8.845923 48 H 4.840881 7.556606 9.770905 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637890 8.276401 6.579994 4.721819 27 C 5.188900 5.691315 6.947883 5.362853 4.108234 28 C 7.339021 7.754975 9.366532 7.651555 5.968499 29 C 6.549915 6.958974 8.211050 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217867 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700776 6.235154 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979217 45 H 6.339373 6.839630 8.562704 6.878869 4.850325 46 H 4.528521 5.065640 6.081793 4.610913 3.695187 47 H 8.283088 8.673891 10.361678 8.624000 6.869061 48 H 7.013773 7.379131 8.447628 6.965331 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128211 4.726018 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257718 5.179116 4.750255 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327945 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416593 32 H 2.753924 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598910 7.064410 3.955763 5.098711 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461507 4.629231 7.980418 5.938692 5.163161 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836128 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231829 7.962363 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138033 27 C 7.909290 3.766187 9.655550 1.402996 7.705309 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056407 4.950161 10.877014 2.424381 8.658299 30 C 10.014958 5.216380 12.062681 2.800119 9.744616 31 C 11.244027 6.622182 13.321773 4.229539 10.822222 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887185 34 H 2.649698 4.450335 5.155368 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380502 7.494788 38 H 3.677341 5.577221 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608508 8.508619 2.163202 9.947129 5.903388 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799567 8.189706 3.146438 43 H 7.554095 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473987 5.779871 8.548407 1.081036 45 H 9.104901 2.747009 11.315087 2.163252 9.557770 46 H 7.242825 4.021114 8.730738 2.146167 6.928778 47 H 10.834981 5.085873 13.139140 3.409993 10.907921 48 H 9.348599 5.891265 11.011171 3.410030 8.717566 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077306 7.504468 8.383432 33 H 5.683119 4.819732 6.764278 6.054498 6.927086 34 H 6.965085 6.346862 8.177154 7.655798 8.485120 35 H 6.172733 4.650601 7.109580 5.830333 6.966608 36 H 7.656123 6.331362 8.708011 7.563905 8.671661 37 H 6.517113 5.586024 7.614801 6.830795 7.755656 38 H 6.852657 5.113923 7.689452 6.183322 7.402093 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166394 12.354931 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227382 8.454267 10.345834 9.660453 10.545993 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726281 8.140555 10.438744 8.973580 10.097065 45 H 1.085673 3.405795 2.134881 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870785 4.519247 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176299 5.531641 42 H 11.823679 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216322 5.924737 44 H 11.079099 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848550 5.916259 7.000642 6.630344 46 H 4.602418 5.546945 4.307098 5.827719 3.809068 47 H 2.670549 8.961738 7.668965 9.029382 8.125000 48 H 2.672844 8.031246 6.531329 8.177528 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014509 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239775 4.198416 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084250 8.241199 3.660988 4.503365 6.693396 45 H 7.965637 6.714211 7.399033 9.219554 11.192503 46 H 5.501228 4.985448 4.180640 5.836433 9.387941 47 H 9.694045 8.522955 8.729782 10.630681 13.272385 48 H 7.810847 7.252999 6.257831 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300125 2.293882 10.228304 0.000000 46 H 8.327660 7.851335 4.769597 7.336168 4.296035 47 H 13.103418 11.190451 4.728489 11.396052 2.463270 48 H 10.347335 10.043497 6.330153 8.910773 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837051506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293442698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2420 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2753 1645. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000566 -0.000000345 2 9 0.000000105 -0.000000036 0.000000193 3 9 -0.000000217 0.000000867 0.000000494 4 8 -0.000000125 0.000000297 0.000000139 5 7 0.000000195 0.000000075 0.000000608 6 7 -0.000000119 -0.000000266 -0.000000362 7 7 0.000000258 0.000000224 0.000000726 8 7 0.000000369 0.000000192 0.000001143 9 7 -0.000000140 -0.000000492 -0.000000599 10 6 -0.000000053 0.000000174 0.000000107 11 6 -0.000000070 -0.000000065 -0.000000219 12 6 0.000000161 -0.000000106 0.000000268 13 6 -0.000000063 0.000000336 0.000000231 14 6 -0.000000322 0.000000268 -0.000000386 15 6 0.000000031 -0.000000158 -0.000000344 16 6 0.000000041 0.000000258 0.000000199 17 6 -0.000000164 0.000000618 0.000000300 18 6 -0.000000027 -0.000000443 -0.000000411 19 6 -0.000000091 0.000000410 0.000000315 20 6 -0.000000201 0.000000810 0.000000370 21 6 0.000000340 -0.000000005 0.000000746 22 6 0.000000108 -0.000000688 -0.000000411 23 6 -0.000000150 0.000000701 0.000000442 24 6 0.000000095 -0.000000466 -0.000000412 25 6 0.000000321 0.000000235 0.000000869 26 6 0.000000094 -0.000000696 -0.000000597 27 6 -0.000000116 -0.000000179 -0.000000395 28 6 0.000000001 -0.000000725 -0.000000621 29 6 -0.000000103 -0.000000180 -0.000000460 30 6 -0.000000043 -0.000000485 -0.000000511 31 6 0.000000109 -0.000000322 -0.000000619 32 1 -0.000000075 -0.000000095 -0.000000214 33 1 0.000000216 -0.000000193 0.000000234 34 1 0.000000235 -0.000000228 0.000000250 35 1 -0.000000335 0.000000311 -0.000000382 36 1 -0.000000349 0.000000395 -0.000000332 37 1 -0.000000347 0.000000134 -0.000000627 38 1 0.000000008 0.000000319 0.000000325 39 1 -0.000000236 0.000000706 0.000000269 40 1 0.000000002 0.000000330 0.000000358 41 1 -0.000000307 0.000001031 0.000000446 42 1 0.000000414 -0.000000101 0.000000713 43 1 0.000000220 -0.000000892 -0.000000525 44 1 0.000000261 0.000000479 0.000001104 45 1 0.000000124 -0.000000904 -0.000000687 46 1 -0.000000142 -0.000000003 -0.000000293 47 1 0.000000106 -0.000000891 -0.000000731 48 1 -0.000000161 0.000000013 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.50D-11 DEPred=-1.05D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.16138364D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.569051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671833 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889620 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687795 -0.372885 8 7 0 -3.686371 3.488529 0.624274 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761709 -0.391413 -2.121647 21 6 0 -3.218925 2.462677 1.314807 22 6 0 2.395879 -1.261427 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398388 26 6 0 5.127245 -0.656783 1.224527 27 6 0 3.959573 -0.086086 -0.813445 28 6 0 6.326042 -0.253784 0.657966 29 6 0 5.153741 0.318142 -1.390284 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243925 32 1 0 -1.545339 -2.022939 1.050773 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104449 -0.247471 -3.140511 42 1 0 -3.640791 2.041830 2.216520 43 1 0 3.077528 -1.238506 3.243619 44 1 0 -2.874535 4.321613 -1.181339 45 1 0 5.129669 -1.051996 2.235708 46 1 0 3.029791 -0.028331 -1.369641 47 1 0 7.251797 -0.321672 1.220374 48 1 0 5.173431 0.698149 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881579 4.569558 6.350371 2.794802 1.350379 8 N 7.089617 4.594898 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085915 6.193115 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710993 27 C 4.964232 7.993885 10.970887 4.760765 6.591998 28 C 6.083331 9.967773 13.469717 7.361044 8.720228 29 C 6.283834 9.351897 12.177674 5.927710 7.744649 30 C 6.763164 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761694 3.034582 5.746297 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088210 6.629239 4.586616 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982987 46 H 4.883530 7.354176 10.030881 3.813596 5.903828 47 H 6.790836 10.838771 14.473878 8.408011 9.645200 48 H 7.106841 9.817252 12.278597 6.077092 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634641 12.740137 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831145 2.571201 17 C 5.436371 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963233 7.761826 6.860034 4.371308 19 C 6.824708 5.032819 4.720265 14.123171 3.861224 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504230 22 C 2.313608 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754724 4.038001 26 C 3.732182 7.880327 9.758265 4.832391 6.767391 27 C 2.822393 6.432187 8.561855 4.835151 5.497377 28 C 4.866612 8.728560 10.688987 3.509380 7.856297 29 C 4.206439 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954486 4.043846 9.561801 1.929021 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979461 4.725561 41 H 7.516982 5.197803 5.490195 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130103 2.102444 2.147869 11.945226 4.873143 45 H 4.091332 8.317821 10.046673 5.636958 7.075454 46 H 2.442587 5.653261 7.839058 5.658782 4.695864 47 H 5.834819 9.696394 11.598124 3.486759 8.845931 48 H 4.840887 7.556563 9.770861 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637906 8.276405 6.579982 4.721817 27 C 5.188904 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754988 9.366537 7.651545 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700773 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979218 45 H 6.339365 6.839659 8.562710 6.878844 4.850319 46 H 4.528529 5.065604 6.081783 4.610944 3.695192 47 H 8.283084 8.673912 10.361685 8.623984 6.869059 48 H 7.013779 7.379104 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802416 4.128207 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102869 7.257721 5.179114 4.750254 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598907 7.064413 3.955758 5.098708 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910541 3.036309 11.050024 1.402751 9.138060 27 C 7.909266 3.766183 9.655547 1.402996 7.705282 28 C 9.945702 4.417375 12.136949 2.424392 9.959430 29 C 9.056384 4.950157 10.877012 2.424381 8.658274 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244025 6.622180 13.321774 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577223 5.089499 5.509244 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142001 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883922 4.799563 8.189709 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548410 1.081036 45 H 9.104944 2.747013 11.315090 2.163251 9.557815 46 H 7.242778 4.021110 8.730733 2.146168 6.928723 47 H 10.835015 5.085874 13.139144 3.409993 10.907959 48 H 9.348560 5.891261 11.011168 3.410030 8.717520 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819709 6.764294 6.054477 6.927084 34 H 6.965100 6.346845 8.177165 7.655782 8.485118 35 H 6.172720 4.650620 7.109571 5.830351 6.966612 36 H 7.656111 6.331377 8.708002 7.563920 8.671664 37 H 6.517092 5.586046 7.614784 6.830815 7.755658 38 H 6.852671 5.113908 7.689463 6.183309 7.402093 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227406 8.454244 10.345854 9.660432 10.545992 43 H 2.935384 4.308810 4.267098 5.311015 5.297211 44 H 9.726309 8.140527 10.438769 8.973553 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823677 4.719347 3.650929 2.549126 6.701419 43 H 6.632342 5.176370 4.580339 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916296 7.000669 6.630320 46 H 4.602419 5.546952 4.307053 5.827687 3.809106 47 H 2.670549 8.961734 7.668991 9.029402 8.124984 48 H 2.672845 8.031252 6.531296 8.177504 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239773 4.198410 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084249 8.241197 3.660988 4.503365 6.693393 45 H 7.965614 6.714172 7.399054 9.219556 11.192508 46 H 5.501257 4.985491 4.180606 5.836426 9.387933 47 H 9.694030 8.522929 8.729800 10.630685 13.272390 48 H 7.810872 7.253033 6.257807 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588276 9.300167 2.293895 10.228351 0.000000 46 H 8.327657 7.851292 4.769588 7.336111 4.296035 47 H 13.103421 11.190484 4.728492 11.396092 2.463271 48 H 10.347334 10.043461 6.330143 8.910724 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838270174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294661060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2420 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 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 0.000000044 -0.000000588 -0.000000366 2 9 0.000000100 -0.000000045 0.000000174 3 9 -0.000000156 0.000000880 0.000000518 4 8 -0.000000019 0.000000234 0.000000133 5 7 0.000000253 -0.000000130 0.000000795 6 7 -0.000000120 -0.000000169 -0.000000273 7 7 0.000000313 0.000000270 0.000000446 8 7 0.000000539 0.000000011 0.000000939 9 7 -0.000000090 -0.000000421 -0.000000589 10 6 0.000000016 0.000000092 0.000000085 11 6 -0.000000112 0.000000053 -0.000000194 12 6 0.000000213 -0.000000192 0.000000256 13 6 -0.000000040 0.000000366 0.000000248 14 6 -0.000000264 0.000000218 -0.000000404 15 6 0.000000049 -0.000000241 -0.000000383 16 6 -0.000000105 0.000000223 0.000000268 17 6 -0.000000225 0.000000631 0.000000231 18 6 0.000000004 -0.000000445 -0.000000572 19 6 -0.000000036 0.000000420 0.000000322 20 6 -0.000000262 0.000000801 0.000000415 21 6 0.000000185 0.000000288 0.000000725 22 6 0.000000157 -0.000000694 -0.000000398 23 6 -0.000000177 0.000000691 0.000000394 24 6 -0.000000008 -0.000000430 -0.000000499 25 6 0.000000054 0.000000472 0.000001155 26 6 0.000000039 -0.000000698 -0.000000562 27 6 -0.000000080 -0.000000228 -0.000000394 28 6 0.000000085 -0.000000658 -0.000000632 29 6 -0.000000081 -0.000000223 -0.000000391 30 6 -0.000000070 -0.000000414 -0.000000577 31 6 0.000000009 -0.000000467 -0.000000636 32 1 -0.000000075 -0.000000063 -0.000000226 33 1 0.000000260 -0.000000188 0.000000242 34 1 0.000000220 -0.000000249 0.000000266 35 1 -0.000000343 0.000000308 -0.000000374 36 1 -0.000000357 0.000000405 -0.000000325 37 1 -0.000000362 0.000000149 -0.000000614 38 1 -0.000000035 0.000000366 0.000000347 39 1 -0.000000205 0.000000707 0.000000266 40 1 0.000000006 0.000000332 0.000000338 41 1 -0.000000304 0.000001032 0.000000453 42 1 0.000000432 -0.000000130 0.000000733 43 1 0.000000236 -0.000000898 -0.000000478 44 1 0.000000318 0.000000414 0.000001119 45 1 0.000000132 -0.000000870 -0.000000650 46 1 -0.000000109 -0.000000037 -0.000000269 47 1 0.000000125 -0.000000863 -0.000000718 48 1 -0.000000154 -0.000000024 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000418 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 0.000000041 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -4.55D-11 DEPred=-7.57D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.52226284D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 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1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95721 -0.00000 0.00000 -0.00005 -0.00005 -2.95726 D90 0.18738 -0.00000 0.00000 -0.00005 -0.00005 0.18732 D91 0.20197 -0.00000 0.00000 -0.00006 -0.00006 0.20192 D92 -2.93663 -0.00000 0.00000 -0.00006 -0.00006 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.382938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671844 2.621701 2 9 0 -3.554165 -0.958775 1.771964 3 9 0 -6.963783 -0.889608 -1.441934 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101967 1.983025 0.745709 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827008 2.687796 -0.372869 8 7 0 -3.686368 3.488527 0.624297 9 7 0 8.584636 0.992322 -1.721474 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600218 0.290942 12 6 0 -1.349059 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430936 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761710 -0.391398 -2.121649 21 6 0 -3.218923 2.462671 1.314824 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668770 -0.737675 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398365 26 6 0 5.127236 -0.656723 1.224548 27 6 0 3.959582 -0.086144 -0.813468 28 6 0 6.326033 -0.253727 0.657986 29 6 0 5.153750 0.318081 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293426 1.048731 1.149662 34 1 0 -1.717345 0.385030 1.985322 35 1 0 -0.124128 -2.144598 -1.658522 36 1 0 -1.791734 -2.677197 -1.356501 37 1 0 -0.434536 -3.527913 -0.590893 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988685 -1.203348 0.958382 41 1 0 -5.104449 -0.247449 -3.140511 42 1 0 -3.640787 2.041820 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874534 4.321621 -1.181311 45 1 0 5.129654 -1.051886 2.235748 46 1 0 3.029807 -0.028432 -1.369678 47 1 0 7.251781 -0.321569 1.220410 48 1 0 5.173446 0.698042 -2.406844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790866 7 N 5.881577 4.569559 6.350368 2.794803 1.350379 8 N 7.089613 4.594901 5.846266 4.737958 2.188973 9 N 9.349293 12.781290 15.664391 9.398595 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619404 3.615024 2.749907 3.607567 18 C 2.538547 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575353 21 C 5.875430 3.468092 5.732492 4.168688 1.342215 22 C 1.714180 5.991258 10.126173 5.050911 5.788777 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021851 5.085917 6.193114 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452143 7.710962 27 C 4.964234 7.993894 10.970890 4.760776 6.592031 28 C 6.083332 9.967766 13.469715 7.361036 8.720203 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738383 31 C 8.188652 11.647218 14.626433 8.360955 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957212 2.513476 5.170053 36 H 4.824479 3.980758 5.472921 3.098700 5.121837 37 H 3.893430 4.681415 7.093377 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830505 2.129496 43 H 2.451892 6.798773 11.086207 6.084874 6.591285 44 H 7.968117 6.088212 6.629238 4.586618 3.127186 45 H 4.444326 8.696694 12.641317 6.965178 7.982935 46 H 4.883533 7.354193 10.030887 3.813620 5.903891 47 H 6.790837 10.838760 14.473873 8.407998 9.645159 48 H 7.106844 9.817265 12.278600 6.077107 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436373 3.613943 4.437416 12.071055 2.543257 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824709 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276197 3.504232 22 C 2.313607 6.414439 7.919992 7.772185 4.748263 23 C 7.356621 5.202483 4.986716 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880296 9.758228 4.832391 6.767382 27 C 2.822387 6.432223 8.561892 4.835151 5.497387 28 C 4.866614 8.728534 10.688955 3.509380 7.856290 29 C 4.206435 7.441890 9.605106 3.512157 6.788268 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455178 9.663379 11.766428 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330947 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282494 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561802 1.929021 39 H 5.191934 3.529779 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516984 5.197800 5.490196 13.818167 4.710258 42 H 6.364525 3.226779 2.151805 12.886828 3.901786 43 H 3.356844 7.249095 8.657716 7.743195 5.761915 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091341 8.317768 10.046609 5.636957 7.075441 46 H 2.442576 5.653333 7.839129 5.658782 4.695884 47 H 5.834823 9.696352 11.598072 3.486759 8.845919 48 H 4.840880 7.556622 9.770923 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637883 8.276399 6.579999 4.721820 27 C 5.188899 5.691322 6.947884 5.362848 4.108234 28 C 7.339022 7.754970 9.366531 7.651559 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700776 6.235154 5.545709 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339376 6.839619 8.562702 6.878878 4.850327 46 H 4.528518 5.065653 6.081797 4.610902 3.695186 47 H 8.283089 8.673882 10.361676 8.624006 6.869062 48 H 7.013771 7.379140 8.447631 6.965323 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802412 4.128209 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257718 5.179114 4.750254 26 C 9.090142 9.070487 2.508881 10.458046 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272505 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579859 3.813008 4.066254 5.604466 4.979494 36 H 3.405855 2.965028 5.338907 4.190255 3.825060 37 H 4.581053 4.600171 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064408 3.955762 5.098712 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629230 7.980417 5.938690 5.163159 45 H 9.233675 9.480848 2.741201 10.605510 10.828769 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216980 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626316 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231827 7.962363 0.000000 26 C 8.910507 3.036307 11.050021 1.402751 9.138025 27 C 7.909299 3.766188 9.655551 1.402996 7.705321 28 C 9.945674 4.417375 12.136945 2.424393 9.959400 29 C 9.056415 4.950162 10.877015 2.424381 8.658311 30 C 10.014958 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622184 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760952 6.105836 4.568847 3.887185 34 H 2.649698 4.450332 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744745 4.853031 6.445237 36 H 5.965827 5.804169 4.341034 6.371067 6.410207 37 H 6.875439 4.703483 5.955920 5.380503 7.494789 38 H 3.677342 5.577220 5.089498 5.509242 3.140627 39 H 4.578568 7.200832 3.377344 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903385 41 H 5.545266 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883914 4.799567 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779869 8.548408 1.081036 45 H 9.104886 2.747007 11.315086 2.163252 9.557754 46 H 7.242843 4.021116 8.730741 2.146167 6.928799 47 H 10.834969 5.085872 13.139139 3.409993 10.907909 48 H 9.348614 5.891267 11.011173 3.410030 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504467 8.383432 33 H 5.683112 4.819740 6.764272 6.054504 6.927086 34 H 6.965078 6.346867 8.177148 7.655802 8.485120 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656127 6.331357 8.708014 7.563900 8.671660 37 H 6.517121 5.586016 7.614807 6.830788 7.755656 38 H 6.852653 5.113929 7.689448 6.183327 7.402093 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132536 10.166396 12.354930 11.488471 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227373 8.454275 10.345826 9.660460 10.545993 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726273 8.140567 10.438737 8.973592 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490545 41 H 12.856727 5.778099 6.575076 6.176300 5.531642 42 H 11.823679 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176369 4.580335 5.216319 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848553 5.916246 7.000630 6.630353 46 H 4.602419 5.546943 4.307114 5.827729 3.809055 47 H 2.670549 8.961740 7.668955 9.029374 8.125006 48 H 2.672845 8.031244 6.531340 8.177536 6.058455 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851318 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660990 4.503365 6.693393 45 H 7.965646 6.714225 7.399026 9.219552 11.192501 46 H 5.501218 4.985433 4.180653 5.836435 9.387944 47 H 9.694051 8.522965 8.729776 10.630680 13.272383 48 H 7.810839 7.252988 6.257840 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588276 9.300109 2.293877 10.228289 0.000000 46 H 8.327661 7.851350 4.769600 7.336190 4.296035 47 H 13.103418 11.190439 4.728487 11.396040 2.463270 48 H 10.347336 10.043510 6.330156 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837221076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293612272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3255 2870. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000183 -0.000000562 -0.000000366 2 9 0.000000103 -0.000000030 0.000000178 3 9 -0.000000249 0.000000861 0.000000482 4 8 -0.000000142 0.000000338 0.000000115 5 7 0.000000264 0.000000140 0.000000464 6 7 0.000000049 -0.000000243 -0.000000378 7 7 0.000000172 0.000000208 0.000000883 8 7 0.000000279 0.000000366 0.000001106 9 7 -0.000000042 -0.000000460 -0.000000646 10 6 -0.000000075 0.000000221 0.000000146 11 6 -0.000000056 -0.000000094 -0.000000229 12 6 0.000000143 -0.000000021 0.000000289 13 6 -0.000000068 0.000000301 0.000000228 14 6 -0.000000349 0.000000268 -0.000000367 15 6 -0.000000145 -0.000000183 -0.000000247 16 6 0.000000082 0.000000249 0.000000201 17 6 -0.000000148 0.000000619 0.000000309 18 6 0.000000085 -0.000000447 -0.000000254 19 6 -0.000000106 0.000000410 0.000000304 20 6 -0.000000199 0.000000812 0.000000358 21 6 0.000000446 -0.000000167 0.000000780 22 6 0.000000111 -0.000000645 -0.000000569 23 6 -0.000000124 0.000000709 0.000000462 24 6 0.000000015 -0.000000482 -0.000000424 25 6 0.000000443 0.000000104 0.000000805 26 6 0.000000078 -0.000000683 -0.000000666 27 6 -0.000000064 -0.000000189 -0.000000309 28 6 -0.000000000 -0.000000743 -0.000000600 29 6 -0.000000165 -0.000000175 -0.000000482 30 6 -0.000000057 -0.000000508 -0.000000459 31 6 -0.000000002 -0.000000355 -0.000000568 32 1 -0.000000069 -0.000000100 -0.000000216 33 1 0.000000168 -0.000000209 0.000000232 34 1 0.000000242 -0.000000222 0.000000243 35 1 -0.000000317 0.000000323 -0.000000405 36 1 -0.000000355 0.000000394 -0.000000339 37 1 -0.000000339 0.000000119 -0.000000629 38 1 0.000000020 0.000000296 0.000000309 39 1 -0.000000243 0.000000704 0.000000272 40 1 -0.000000000 0.000000328 0.000000370 41 1 -0.000000303 0.000001031 0.000000447 42 1 0.000000372 -0.000000123 0.000000779 43 1 0.000000179 -0.000000895 -0.000000572 44 1 0.000000244 0.000000505 0.000001094 45 1 0.000000138 -0.000000905 -0.000000699 46 1 -0.000000129 0.000000009 -0.000000310 47 1 0.000000079 -0.000000890 -0.000000755 48 1 -0.000000149 0.000000017 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 5.87D-11 DEPred=-1.38D-11 R=-4.24D+00 Trust test=-4.24D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.72754661D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 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D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.571258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245914 -1.229452 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827009 2.687795 -0.372885 8 7 0 -3.686373 3.488528 0.624273 9 7 0 8.584636 0.992327 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462676 1.314806 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579433 -0.398389 26 6 0 5.127246 -0.656786 1.224526 27 6 0 3.959573 -0.086083 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153741 0.318144 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579642 0.653817 -1.243925 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144604 -1.658512 36 1 0 -1.791735 -2.677204 -1.356486 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965737 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104448 -0.247472 -3.140511 42 1 0 -3.640793 2.041829 2.216519 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874536 4.321612 -1.181340 45 1 0 5.129670 -1.052003 2.235705 46 1 0 3.029791 -0.028325 -1.369639 47 1 0 7.251799 -0.321680 1.220371 48 1 0 5.173431 0.698154 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881578 4.569558 6.350371 2.794802 1.350379 8 N 7.089617 4.594898 5.846264 4.737955 2.188973 9 N 9.349290 12.781290 15.664393 9.398598 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599003 11.068319 5.074722 6.554350 25 C 7.021853 5.085915 6.193114 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993885 10.970887 4.760766 6.591998 28 C 6.083331 9.967773 13.469718 7.361046 8.720232 29 C 6.283833 9.351897 12.177674 5.927711 7.744649 30 C 6.763164 10.262516 13.379633 7.139474 8.738383 31 C 8.188649 11.647218 14.626435 8.360957 9.972913 32 H 2.800027 2.384949 6.071039 3.308502 4.055946 33 H 3.263175 3.879402 7.413987 2.555992 2.075308 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513474 5.170051 36 H 4.824479 3.980758 5.472917 3.098701 5.121836 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761694 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591288 44 H 7.968119 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982992 46 H 4.883529 7.354176 10.030881 3.813596 5.903826 47 H 6.790836 10.838773 14.473878 8.408012 9.645205 48 H 7.106841 9.817252 12.278597 6.077093 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634643 12.740140 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269160 12.831146 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720264 14.123172 3.861224 20 C 6.778789 4.599149 4.873435 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276197 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754727 4.038000 26 C 3.732182 7.880331 9.758269 4.832391 6.767392 27 C 2.822393 6.432186 8.561855 4.835151 5.497377 28 C 4.866611 8.728563 10.688991 3.509380 7.856298 29 C 4.206439 7.441856 9.605071 3.512157 6.788261 30 C 5.059976 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330945 2.162198 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045058 9.256722 2.813202 36 H 4.037639 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151662 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929022 39 H 5.191933 3.529782 4.784935 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490194 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886828 3.901784 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945230 4.873142 45 H 4.091332 8.317825 10.046678 5.636958 7.075455 46 H 2.442588 5.653259 7.839056 5.658782 4.695863 47 H 5.834818 9.696399 11.598129 3.486759 8.845932 48 H 4.840887 7.556563 9.770860 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211047 6.628856 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065603 6.081783 4.610946 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379104 8.447622 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802418 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257722 5.179113 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340703 8.603733 3.756219 10.622168 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570091 5.448029 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980422 5.938690 5.163159 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665540 8.670941 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638333 5.231826 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909266 3.766182 9.655547 1.402996 7.705282 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056385 4.950157 10.877012 2.424381 8.658274 30 C 10.014960 5.216377 12.062682 2.800118 9.744618 31 C 11.244028 6.622180 13.321775 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568852 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296461 4.862258 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955918 5.380499 7.494786 38 H 3.677340 5.577222 5.089499 5.509245 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189711 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779869 8.548412 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557820 46 H 7.242777 4.021109 8.730733 2.146168 6.928721 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348560 5.891260 11.011168 3.410030 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819709 6.764297 6.054478 6.927086 34 H 6.965102 6.346845 8.177168 7.655783 8.485119 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517089 5.586046 7.614782 6.830815 7.755656 38 H 6.852673 5.113908 7.689466 6.183310 7.402095 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166391 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454245 10.345858 9.660432 10.545995 43 H 2.935384 4.308810 4.267097 5.311014 5.297211 44 H 9.726313 8.140527 10.438773 8.973553 10.097068 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823680 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000672 6.630318 46 H 4.602419 5.546953 4.307051 5.827686 3.809108 47 H 2.670549 8.961733 7.668995 9.029404 8.124983 48 H 2.672845 8.031253 6.531296 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239773 4.198409 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965611 6.714168 7.399057 9.219556 11.192509 46 H 5.501259 4.985493 4.180605 5.836426 9.387933 47 H 9.694029 8.522926 8.729803 10.630686 13.272391 48 H 7.810873 7.253034 6.257807 7.893427 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300172 2.293897 10.228356 0.000000 46 H 8.327657 7.851291 4.769587 7.336109 4.296035 47 H 13.103421 11.190489 4.728492 11.396097 2.463271 48 H 10.347335 10.043460 6.330142 8.910723 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838063554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294454400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000088 -0.000000558 -0.000000380 2 9 0.000000087 -0.000000041 0.000000138 3 9 -0.000000211 0.000000875 0.000000508 4 8 -0.000000040 0.000000284 0.000000160 5 7 0.000000198 0.000000051 0.000000607 6 7 -0.000000185 -0.000000146 -0.000000338 7 7 0.000000172 0.000000165 0.000000641 8 7 0.000000299 0.000000092 0.000001007 9 7 -0.000000110 -0.000000417 -0.000000570 10 6 -0.000000026 0.000000092 0.000000093 11 6 -0.000000155 0.000000098 -0.000000205 12 6 0.000000190 -0.000000107 0.000000297 13 6 -0.000000115 0.000000349 0.000000171 14 6 -0.000000256 0.000000202 -0.000000432 15 6 0.000000090 -0.000000288 -0.000000361 16 6 -0.000000016 0.000000250 0.000000235 17 6 -0.000000159 0.000000625 0.000000345 18 6 -0.000000036 -0.000000454 -0.000000536 19 6 -0.000000010 0.000000410 0.000000383 20 6 -0.000000219 0.000000811 0.000000398 21 6 0.000000422 0.000000021 0.000000837 22 6 0.000000132 -0.000000733 -0.000000332 23 6 -0.000000174 0.000000689 0.000000366 24 6 0.000000050 -0.000000424 -0.000000488 25 6 0.000000357 0.000000439 0.000000994 26 6 0.000000055 -0.000000700 -0.000000546 27 6 -0.000000100 -0.000000224 -0.000000437 28 6 0.000000074 -0.000000657 -0.000000636 29 6 -0.000000032 -0.000000211 -0.000000393 30 6 -0.000000006 -0.000000384 -0.000000601 31 6 -0.000000040 -0.000000503 -0.000000631 32 1 -0.000000053 -0.000000059 -0.000000233 33 1 0.000000231 -0.000000215 0.000000246 34 1 0.000000240 -0.000000251 0.000000234 35 1 -0.000000352 0.000000300 -0.000000360 36 1 -0.000000337 0.000000409 -0.000000312 37 1 -0.000000362 0.000000152 -0.000000610 38 1 -0.000000015 0.000000311 0.000000345 39 1 -0.000000232 0.000000697 0.000000281 40 1 -0.000000013 0.000000328 0.000000341 41 1 -0.000000319 0.000001031 0.000000444 42 1 0.000000410 -0.000000087 0.000000710 43 1 0.000000225 -0.000000900 -0.000000485 44 1 0.000000279 0.000000466 0.000001097 45 1 0.000000128 -0.000000863 -0.000000669 46 1 -0.000000117 -0.000000035 -0.000000261 47 1 0.000000122 -0.000000866 -0.000000726 48 1 -0.000000159 -0.000000022 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.55D-11 DEPred=-1.57D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.87768876D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.148525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621703 2 9 0 -3.554165 -0.958774 1.771965 3 9 0 -6.963783 -0.889611 -1.441934 4 8 0 -0.771346 0.245918 -1.229450 5 7 0 -2.101968 1.983026 0.745708 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827009 2.687796 -0.372871 8 7 0 -3.686369 3.488528 0.624294 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218924 2.462672 1.314822 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398368 26 6 0 5.127238 -0.656733 1.224544 27 6 0 3.959580 -0.086136 -0.813464 28 6 0 6.326034 -0.253736 0.657982 29 6 0 5.153749 0.318089 -1.390305 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293426 1.048733 1.149662 34 1 0 -1.717346 0.385032 1.985322 35 1 0 -0.124129 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356499 37 1 0 -0.434535 -3.527913 -0.590890 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988685 -1.203349 0.958382 41 1 0 -5.104449 -0.247452 -3.140512 42 1 0 -3.640789 2.041821 2.216534 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874534 4.321620 -1.181315 45 1 0 5.129656 -1.051903 2.235742 46 1 0 3.029805 -0.028416 -1.369673 47 1 0 7.251784 -0.321585 1.220404 48 1 0 5.173444 0.698057 -2.406838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881576 4.569559 6.350369 2.794802 1.350379 8 N 7.089613 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021850 5.085918 6.193115 3.992478 2.086161 26 C 4.709569 8.703888 12.383744 6.452144 7.710968 27 C 4.964234 7.993893 10.970889 4.760774 6.592027 28 C 6.083332 9.967767 13.469715 7.361037 8.720208 29 C 6.283836 9.351904 12.177676 5.927718 7.744675 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746301 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591285 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965179 7.982944 46 H 4.883532 7.354190 10.030886 3.813616 5.903882 47 H 6.790837 10.838762 14.473874 8.408000 9.645167 48 H 7.106844 9.817263 12.278600 6.077105 8.032516 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414439 7.919993 7.772184 4.748264 23 C 7.356620 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466035 25 C 6.412107 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880302 9.758235 4.832391 6.767384 27 C 2.822388 6.432219 8.561887 4.835151 5.497386 28 C 4.866614 8.728538 10.688961 3.509380 7.856291 29 C 4.206435 7.441886 9.605101 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490197 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249095 8.657717 7.743194 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317776 10.046620 5.636957 7.075443 46 H 2.442577 5.653323 7.839119 5.658782 4.695881 47 H 5.834823 9.696359 11.598081 3.486759 8.845922 48 H 4.840881 7.556615 9.770915 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637888 8.276400 6.579996 4.721820 27 C 5.188900 5.691319 6.947884 5.362851 4.108234 28 C 7.339022 7.754974 9.366532 7.651556 5.968499 29 C 6.549915 6.958978 8.211051 6.628838 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839626 8.562703 6.878873 4.850325 46 H 4.528520 5.065646 6.081795 4.610908 3.695187 47 H 8.283089 8.673888 10.361678 8.624002 6.869062 48 H 7.013772 7.379136 8.447630 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598910 7.064409 3.955763 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233676 9.480848 2.741200 10.605512 10.828769 46 H 7.242456 6.469282 2.659850 8.498602 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469892 48 H 9.665548 8.670945 4.626316 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910513 3.036307 11.050021 1.402751 9.138031 27 C 7.909295 3.766187 9.655550 1.402996 7.705315 28 C 9.945679 4.417375 12.136946 2.424393 9.959405 29 C 9.056412 4.950161 10.877014 2.424381 8.658306 30 C 10.014960 5.216380 12.062681 2.800119 9.744618 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296464 4.862258 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577220 5.089499 5.509242 3.140627 39 H 4.578568 7.200832 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799567 8.189707 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548409 1.081036 45 H 9.104895 2.747008 11.315087 2.163252 9.557764 46 H 7.242834 4.021115 8.730739 2.146168 6.928788 47 H 10.834977 5.085873 13.139140 3.409993 10.907918 48 H 9.348607 5.891266 11.011172 3.410030 8.717576 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683117 4.819736 6.764276 6.054502 6.927088 34 H 6.965083 6.346865 8.177152 7.655801 8.485121 35 H 6.172735 4.650599 7.109581 5.830331 6.966608 36 H 7.656124 6.331360 8.708012 7.563903 8.671660 37 H 6.517116 5.586020 7.614802 6.830792 7.755655 38 H 6.852656 5.113926 7.689450 6.183325 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488470 12.522099 41 H 11.131426 9.359370 12.045104 10.421789 11.726095 42 H 9.227379 8.454271 10.345832 9.660457 10.545994 43 H 2.935380 4.308819 4.267097 5.311024 5.297217 44 H 9.726279 8.140562 10.438743 8.973587 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701421 43 H 6.632349 5.176369 4.580336 5.216320 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848551 5.916254 7.000638 6.630348 46 H 4.602419 5.546945 4.307106 5.827724 3.809062 47 H 2.670549 8.961739 7.668962 9.029379 8.125002 48 H 2.672845 8.031246 6.531335 8.177533 6.058461 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198416 43 H 6.851318 5.681491 6.554662 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965640 6.714216 7.399030 9.219553 11.192502 46 H 5.501224 4.985442 4.180646 5.836434 9.387943 47 H 9.694048 8.522958 8.729780 10.630680 13.272384 48 H 7.810844 7.252994 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300119 2.293880 10.228298 0.000000 46 H 8.327660 7.851343 4.769598 7.336178 4.296035 47 H 13.103418 11.190447 4.728488 11.396049 2.463270 48 H 10.347335 10.043504 6.330154 8.910784 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837132842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293523997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000130 -0.000000614 -0.000000386 2 9 0.000000097 -0.000000035 0.000000188 3 9 -0.000000199 0.000000867 0.000000497 4 8 -0.000000140 0.000000305 0.000000108 5 7 0.000000342 0.000000022 0.000000505 6 7 0.000000074 -0.000000258 -0.000000325 7 7 0.000000210 0.000000269 0.000000840 8 7 0.000000407 0.000000358 0.000001051 9 7 -0.000000009 -0.000000446 -0.000000660 10 6 -0.000000017 0.000000191 0.000000134 11 6 -0.000000049 -0.000000062 -0.000000207 12 6 0.000000154 -0.000000055 0.000000287 13 6 -0.000000031 0.000000323 0.000000242 14 6 -0.000000333 0.000000254 -0.000000369 15 6 -0.000000162 -0.000000162 -0.000000248 16 6 0.000000001 0.000000233 0.000000242 17 6 -0.000000181 0.000000624 0.000000256 18 6 0.000000121 -0.000000441 -0.000000324 19 6 -0.000000083 0.000000414 0.000000303 20 6 -0.000000227 0.000000805 0.000000371 21 6 0.000000335 -0.000000050 0.000000732 22 6 0.000000124 -0.000000607 -0.000000597 23 6 -0.000000149 0.000000706 0.000000448 24 6 -0.000000051 -0.000000478 -0.000000468 25 6 0.000000255 0.000000152 0.000000862 26 6 0.000000068 -0.000000686 -0.000000659 27 6 -0.000000036 -0.000000185 -0.000000319 28 6 0.000000040 -0.000000722 -0.000000634 29 6 -0.000000168 -0.000000191 -0.000000428 30 6 -0.000000061 -0.000000494 -0.000000497 31 6 -0.000000068 -0.000000386 -0.000000535 32 1 -0.000000071 -0.000000094 -0.000000225 33 1 0.000000189 -0.000000204 0.000000231 34 1 0.000000232 -0.000000229 0.000000257 35 1 -0.000000316 0.000000326 -0.000000405 36 1 -0.000000363 0.000000395 -0.000000340 37 1 -0.000000345 0.000000127 -0.000000625 38 1 0.000000002 0.000000308 0.000000319 39 1 -0.000000219 0.000000711 0.000000261 40 1 0.000000005 0.000000331 0.000000356 41 1 -0.000000301 0.000001030 0.000000452 42 1 0.000000376 -0.000000136 0.000000786 43 1 0.000000203 -0.000000892 -0.000000538 44 1 0.000000264 0.000000464 0.000001125 45 1 0.000000137 -0.000000910 -0.000000671 46 1 -0.000000116 0.000000002 -0.000000295 47 1 0.000000082 -0.000000890 -0.000000749 48 1 -0.000000150 0.000000008 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.59D-11 DEPred=-1.15D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.05713165D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95720 D90 0.18733 0.00000 0.00000 0.00005 0.00005 0.18738 D91 0.20193 0.00000 0.00000 0.00005 0.00005 0.20198 D92 -2.93668 0.00000 0.00000 0.00005 0.00005 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.199780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547139 -1.082995 0.259977 7 7 0 -1.827008 2.687796 -0.372885 8 7 0 -3.686372 3.488528 0.624272 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579433 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959573 -0.086082 -0.813444 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527914 -0.590875 38 1 0 -0.965737 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104448 -0.247472 -3.140511 42 1 0 -3.640793 2.041830 2.216518 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874535 4.321612 -1.181340 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029791 -0.028323 -1.369638 47 1 0 7.251799 -0.321681 1.220371 48 1 0 5.173430 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790869 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554350 25 C 7.021854 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710997 27 C 4.964232 7.993885 10.970887 4.760765 6.591997 28 C 6.083331 9.967774 13.469718 7.361046 8.720232 29 C 6.283833 9.351897 12.177674 5.927711 7.744648 30 C 6.763164 10.262516 13.379633 7.139474 8.738383 31 C 8.188649 11.647218 14.626434 8.360957 9.972912 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761695 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696709 12.641319 6.965193 7.982992 46 H 4.883529 7.354176 10.030881 3.813595 5.903824 47 H 6.790836 10.838773 14.473878 8.408012 9.645205 48 H 7.106841 9.817252 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720265 14.123172 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276196 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466036 25 C 6.412108 1.323881 1.352939 11.754726 4.038000 26 C 3.732182 7.880331 9.758269 4.832391 6.767392 27 C 2.822393 6.432185 8.561854 4.835151 5.497377 28 C 4.866611 8.728563 10.688991 3.509380 7.856299 29 C 4.206439 7.441854 9.605069 3.512157 6.788261 30 C 5.059976 8.535942 10.622200 2.592457 7.869072 31 C 6.455178 9.663376 11.766427 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330945 2.162198 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045058 9.256722 2.813202 36 H 4.037639 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151662 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929021 39 H 5.191933 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516982 5.197804 5.490194 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886827 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945228 4.873142 45 H 4.091332 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696399 11.598130 3.486759 8.845933 48 H 4.840887 7.556561 9.770858 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362871 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211047 6.628856 5.493889 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878842 4.850318 46 H 4.528530 5.065602 6.081783 4.610947 3.695193 47 H 8.283084 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379103 8.447621 6.965358 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802418 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257722 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638333 5.231827 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909265 3.766182 9.655547 1.402996 7.705281 28 C 9.945707 4.417375 12.136949 2.424392 9.959434 29 C 9.056384 4.950157 10.877012 2.424381 8.658273 30 C 10.014959 5.216377 12.062682 2.800118 9.744617 31 C 11.244027 6.622180 13.321775 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955918 5.380499 7.494786 38 H 3.677340 5.577223 5.089499 5.509245 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799562 8.189711 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779869 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242775 4.021109 8.730732 2.146168 6.928719 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348558 5.891260 11.011168 3.410030 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819708 6.764298 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655782 8.485119 35 H 6.172719 4.650621 7.109569 5.830352 6.966612 36 H 7.656109 6.331378 8.708001 7.563921 8.671664 37 H 6.517089 5.586047 7.614782 6.830816 7.755656 38 H 6.852673 5.113907 7.689466 6.183309 7.402095 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166390 12.354936 11.488466 12.522099 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227411 8.454244 10.345858 9.660432 10.545995 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726313 8.140525 10.438773 8.973552 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823679 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000673 6.630317 46 H 4.602419 5.546953 4.307050 5.827686 3.809109 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672845 8.031253 6.531295 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965611 6.714168 7.399057 9.219556 11.192509 46 H 5.501260 4.985494 4.180604 5.836426 9.387933 47 H 9.694029 8.522925 8.729803 10.630686 13.272391 48 H 7.810874 7.253035 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300173 2.293897 10.228356 0.000000 46 H 8.327657 7.851289 4.769587 7.336107 4.296035 47 H 13.103421 11.190490 4.728492 11.396097 2.463271 48 H 10.347334 10.043459 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837946837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294337700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000513 -0.000000362 2 9 0.000000096 -0.000000042 0.000000146 3 9 -0.000000201 0.000000875 0.000000512 4 8 -0.000000019 0.000000276 0.000000155 5 7 0.000000168 0.000000065 0.000000645 6 7 -0.000000184 -0.000000116 -0.000000369 7 7 0.000000191 0.000000148 0.000000539 8 7 0.000000311 0.000000001 0.000000994 9 7 -0.000000115 -0.000000423 -0.000000569 10 6 -0.000000017 0.000000086 0.000000084 11 6 -0.000000160 0.000000091 -0.000000217 12 6 0.000000202 -0.000000127 0.000000300 13 6 -0.000000112 0.000000349 0.000000178 14 6 -0.000000263 0.000000204 -0.000000430 15 6 0.000000112 -0.000000314 -0.000000357 16 6 -0.000000025 0.000000243 0.000000242 17 6 -0.000000181 0.000000624 0.000000322 18 6 -0.000000076 -0.000000458 -0.000000508 19 6 -0.000000023 0.000000412 0.000000368 20 6 -0.000000219 0.000000809 0.000000412 21 6 0.000000378 0.000000076 0.000000872 22 6 0.000000135 -0.000000766 -0.000000317 23 6 -0.000000174 0.000000693 0.000000358 24 6 0.000000077 -0.000000424 -0.000000461 25 6 0.000000374 0.000000483 0.000001058 26 6 0.000000079 -0.000000701 -0.000000543 27 6 -0.000000115 -0.000000220 -0.000000446 28 6 0.000000054 -0.000000666 -0.000000626 29 6 -0.000000020 -0.000000203 -0.000000411 30 6 0.000000012 -0.000000391 -0.000000586 31 6 -0.000000037 -0.000000494 -0.000000631 32 1 -0.000000064 -0.000000059 -0.000000226 33 1 0.000000235 -0.000000207 0.000000245 34 1 0.000000235 -0.000000252 0.000000239 35 1 -0.000000348 0.000000304 -0.000000364 36 1 -0.000000341 0.000000410 -0.000000315 37 1 -0.000000361 0.000000149 -0.000000607 38 1 -0.000000014 0.000000332 0.000000344 39 1 -0.000000233 0.000000693 0.000000285 40 1 -0.000000013 0.000000328 0.000000345 41 1 -0.000000316 0.000001031 0.000000448 42 1 0.000000421 -0.000000089 0.000000701 43 1 0.000000211 -0.000000906 -0.000000501 44 1 0.000000287 0.000000465 0.000001086 45 1 0.000000125 -0.000000858 -0.000000686 46 1 -0.000000129 -0.000000035 -0.000000268 47 1 0.000000113 -0.000000866 -0.000000730 48 1 -0.000000161 -0.000000020 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001086 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.18D-11 DEPred=-1.20D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.09238191D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.124500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671840 2.621703 2 9 0 -3.554165 -0.958774 1.771965 3 9 0 -6.963783 -0.889612 -1.441934 4 8 0 -0.771346 0.245918 -1.229450 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687796 -0.372872 8 7 0 -3.686369 3.488527 0.624293 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187751 20 6 0 -4.761710 -0.391401 -2.121649 21 6 0 -3.218924 2.462672 1.314821 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398369 26 6 0 5.127238 -0.656735 1.224544 27 6 0 3.959580 -0.086133 -0.813463 28 6 0 6.326035 -0.253739 0.657982 29 6 0 5.153749 0.318092 -1.390304 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653812 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385032 1.985322 35 1 0 -0.124129 -2.144599 -1.658520 36 1 0 -1.791734 -2.677199 -1.356498 37 1 0 -0.434535 -3.527913 -0.590889 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690567 0.027782 -2.526459 40 1 0 -5.988685 -1.203349 0.958383 41 1 0 -5.104449 -0.247453 -3.140512 42 1 0 -3.640789 2.041822 2.216533 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874534 4.321620 -1.181316 45 1 0 5.129657 -1.051907 2.235740 46 1 0 3.029804 -0.028412 -1.369671 47 1 0 7.251784 -0.321590 1.220403 48 1 0 5.173444 0.698062 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881576 4.569559 6.350369 2.794802 1.350379 8 N 7.089613 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402100 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021850 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703888 12.383744 6.452144 7.710969 27 C 4.964234 7.993892 10.970889 4.760774 6.592025 28 C 6.083332 9.967767 13.469715 7.361037 8.720209 29 C 6.283836 9.351903 12.177676 5.927717 7.744674 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263171 3.879403 7.413987 2.555991 2.075309 34 H 3.271465 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982946 46 H 4.883532 7.354189 10.030886 3.813615 5.903880 47 H 6.790837 10.838762 14.473874 8.408000 9.645169 48 H 7.106844 9.817262 12.278600 6.077104 8.032514 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543257 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824709 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754729 4.038002 26 C 3.732186 7.880303 9.758236 4.832391 6.767384 27 C 2.822389 6.432217 8.561885 4.835151 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441884 9.605100 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151659 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490196 13.818168 4.710258 42 H 6.364526 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249095 8.657717 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317778 10.046623 5.636957 7.075444 46 H 2.442578 5.653320 7.839116 5.658782 4.695880 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556612 9.770912 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276400 6.579995 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754974 9.366532 7.651556 5.968499 29 C 6.549915 6.958977 8.211051 6.628839 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979217 45 H 6.339374 6.839627 8.562703 6.878871 4.850325 46 H 4.528521 5.065644 6.081794 4.610910 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825059 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469282 2.659850 8.498602 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665548 8.670945 4.626317 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138032 27 C 7.909293 3.766187 9.655550 1.402996 7.705314 28 C 9.945680 4.417375 12.136946 2.424393 9.959407 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887184 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341032 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577220 5.089499 5.509242 3.140627 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799567 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548409 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557766 46 H 7.242831 4.021115 8.730739 2.146168 6.928784 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348605 5.891266 11.011172 3.410030 8.717573 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683118 4.819735 6.764277 6.054500 6.927087 34 H 6.965083 6.346864 8.177153 7.655799 8.485121 35 H 6.172734 4.650600 7.109581 5.830332 6.966608 36 H 7.656124 6.331361 8.708011 7.563904 8.671661 37 H 6.517114 5.586021 7.614801 6.830793 7.755655 38 H 6.852656 5.113925 7.689451 6.183324 7.402094 39 H 8.698083 6.868172 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354931 11.488470 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227380 8.454270 10.345833 9.660456 10.545994 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726281 8.140560 10.438745 8.973585 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547378 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216320 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916256 7.000639 6.630346 46 H 4.602419 5.546945 4.307103 5.827722 3.809064 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531333 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965639 6.714214 7.399031 9.219553 11.192502 46 H 5.501225 4.985444 4.180644 5.836434 9.387942 47 H 9.694047 8.522957 8.729781 10.630681 13.272384 48 H 7.810845 7.252996 6.257834 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300121 2.293880 10.228301 0.000000 46 H 8.327660 7.851340 4.769598 7.336175 4.296035 47 H 13.103418 11.190449 4.728488 11.396051 2.463270 48 H 10.347336 10.043502 6.330154 8.910781 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837442880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293834000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3333 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000000671 -0.000000400 2 9 0.000000092 -0.000000034 0.000000187 3 9 -0.000000204 0.000000867 0.000000495 4 8 -0.000000160 0.000000298 0.000000107 5 7 0.000000354 -0.000000020 0.000000523 6 7 0.000000071 -0.000000294 -0.000000312 7 7 0.000000234 0.000000309 0.000000893 8 7 0.000000462 0.000000422 0.000001065 9 7 -0.000000014 -0.000000446 -0.000000658 10 6 -0.000000018 0.000000188 0.000000139 11 6 -0.000000047 -0.000000063 -0.000000200 12 6 0.000000153 -0.000000051 0.000000281 13 6 -0.000000023 0.000000325 0.000000240 14 6 -0.000000326 0.000000253 -0.000000363 15 6 -0.000000177 -0.000000117 -0.000000249 16 6 -0.000000000 0.000000237 0.000000231 17 6 -0.000000167 0.000000625 0.000000269 18 6 0.000000142 -0.000000447 -0.000000350 19 6 -0.000000075 0.000000415 0.000000306 20 6 -0.000000231 0.000000806 0.000000365 21 6 0.000000326 -0.000000052 0.000000680 22 6 0.000000117 -0.000000569 -0.000000591 23 6 -0.000000149 0.000000702 0.000000459 24 6 -0.000000067 -0.000000479 -0.000000489 25 6 0.000000161 0.000000112 0.000000827 26 6 0.000000053 -0.000000686 -0.000000652 27 6 -0.000000028 -0.000000189 -0.000000314 28 6 0.000000057 -0.000000714 -0.000000648 29 6 -0.000000170 -0.000000195 -0.000000416 30 6 -0.000000074 -0.000000489 -0.000000511 31 6 -0.000000063 -0.000000387 -0.000000535 32 1 -0.000000063 -0.000000095 -0.000000229 33 1 0.000000189 -0.000000204 0.000000234 34 1 0.000000232 -0.000000226 0.000000254 35 1 -0.000000319 0.000000324 -0.000000404 36 1 -0.000000360 0.000000396 -0.000000338 37 1 -0.000000346 0.000000129 -0.000000628 38 1 -0.000000003 0.000000304 0.000000317 39 1 -0.000000215 0.000000714 0.000000259 40 1 0.000000007 0.000000331 0.000000355 41 1 -0.000000301 0.000001031 0.000000448 42 1 0.000000377 -0.000000141 0.000000790 43 1 0.000000212 -0.000000887 -0.000000525 44 1 0.000000268 0.000000463 0.000001129 45 1 0.000000139 -0.000000913 -0.000000659 46 1 -0.000000110 0.000000001 -0.000000291 47 1 0.000000089 -0.000000891 -0.000000742 48 1 -0.000000150 0.000000006 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000035 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -5.91D-12 DEPred=-1.12D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.42329818D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.166974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671832 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983031 0.745697 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827008 2.687796 -0.372885 8 7 0 -3.686372 3.488529 0.624272 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579433 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959573 -0.086082 -0.813444 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527914 -0.590875 38 1 0 -0.965737 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104448 -0.247472 -3.140511 42 1 0 -3.640793 2.041830 2.216518 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321612 -1.181341 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029791 -0.028323 -1.369638 47 1 0 7.251799 -0.321681 1.220371 48 1 0 5.173430 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790869 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012352 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554350 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.710996 27 C 4.964232 7.993885 10.970887 4.760765 6.591997 28 C 6.083331 9.967774 13.469718 7.361046 8.720231 29 C 6.283833 9.351897 12.177674 5.927711 7.744648 30 C 6.763164 10.262516 13.379633 7.139474 8.738382 31 C 8.188649 11.647218 14.626434 8.360957 9.972911 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761696 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968121 6.088211 6.629239 4.586615 3.127187 45 H 4.444326 8.696709 12.641320 6.965193 7.982992 46 H 4.883529 7.354176 10.030881 3.813595 5.903824 47 H 6.790836 10.838773 14.473878 8.408012 9.645205 48 H 7.106841 9.817252 12.278597 6.077092 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634642 12.740138 0.000000 10 C 3.179293 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119677 11.709762 1.531702 14 C 3.005867 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613946 4.437414 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720265 14.123172 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986714 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822393 6.432185 8.561853 4.835151 5.497377 28 C 4.866611 8.728563 10.688991 3.509380 7.856298 29 C 4.206439 7.441854 9.605069 3.512157 6.788261 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330944 2.162198 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045058 9.256723 2.813202 36 H 4.037639 5.454534 6.747542 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737462 1.954486 4.043846 9.561802 1.929021 39 H 5.191932 3.529782 4.784935 11.344980 2.702396 40 H 7.569075 5.850882 5.236980 14.979462 4.725561 41 H 7.516982 5.197804 5.490194 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886827 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761916 44 H 7.130104 2.102444 2.147869 11.945227 4.873143 45 H 4.091332 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696398 11.598129 3.486759 8.845933 48 H 4.840887 7.556560 9.770858 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362871 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628856 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065602 6.081782 4.610947 3.695193 47 H 8.283084 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379103 8.447621 6.965358 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802418 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257722 5.179114 4.750253 26 C 9.090149 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338906 4.190253 3.825056 37 H 4.581054 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909265 3.766182 9.655547 1.402996 7.705280 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056383 4.950157 10.877011 2.424381 8.658272 30 C 10.014959 5.216377 12.062682 2.800118 9.744616 31 C 11.244027 6.622180 13.321775 4.229539 10.822222 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089498 5.509245 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799562 8.189711 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242775 4.021109 8.730732 2.146168 6.928719 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348558 5.891260 11.011168 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819708 6.764297 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655782 8.485119 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517089 5.586047 7.614782 6.830816 7.755657 38 H 6.852673 5.113907 7.689466 6.183309 7.402095 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166390 12.354936 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227410 8.454244 10.345858 9.660431 10.545994 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726313 8.140525 10.438773 8.973551 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472625 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823679 4.719348 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000673 6.630318 46 H 4.602419 5.546953 4.307050 5.827686 3.809109 47 H 2.670549 8.961733 7.668995 9.029405 8.124983 48 H 2.672845 8.031253 6.531295 8.177503 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417974 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754097 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714168 7.399057 9.219556 11.192509 46 H 5.501260 4.985494 4.180604 5.836426 9.387933 47 H 9.694029 8.522926 8.729803 10.630685 13.272392 48 H 7.810874 7.253035 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300173 2.293897 10.228356 0.000000 46 H 8.327656 7.851289 4.769587 7.336107 4.296035 47 H 13.103421 11.190489 4.728492 11.396097 2.463271 48 H 10.347334 10.043459 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837603375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293994274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000093 -0.000000441 -0.000000350 2 9 0.000000102 -0.000000043 0.000000139 3 9 -0.000000200 0.000000874 0.000000512 4 8 0.000000009 0.000000285 0.000000156 5 7 0.000000155 0.000000095 0.000000644 6 7 -0.000000187 -0.000000072 -0.000000371 7 7 0.000000166 0.000000099 0.000000460 8 7 0.000000253 -0.000000083 0.000000959 9 7 -0.000000110 -0.000000423 -0.000000572 10 6 -0.000000018 0.000000092 0.000000078 11 6 -0.000000158 0.000000089 -0.000000219 12 6 0.000000210 -0.000000138 0.000000304 13 6 -0.000000123 0.000000346 0.000000190 14 6 -0.000000270 0.000000205 -0.000000434 15 6 0.000000127 -0.000000374 -0.000000361 16 6 -0.000000023 0.000000240 0.000000256 17 6 -0.000000195 0.000000622 0.000000305 18 6 -0.000000090 -0.000000444 -0.000000493 19 6 -0.000000028 0.000000412 0.000000364 20 6 -0.000000217 0.000000809 0.000000416 21 6 0.000000385 0.000000102 0.000000922 22 6 0.000000149 -0.000000817 -0.000000327 23 6 -0.000000173 0.000000697 0.000000351 24 6 0.000000087 -0.000000420 -0.000000444 25 6 0.000000466 0.000000544 0.000001125 26 6 0.000000092 -0.000000700 -0.000000549 27 6 -0.000000120 -0.000000218 -0.000000448 28 6 0.000000042 -0.000000668 -0.000000622 29 6 -0.000000013 -0.000000201 -0.000000419 30 6 0.000000019 -0.000000396 -0.000000574 31 6 -0.000000047 -0.000000493 -0.000000626 32 1 -0.000000073 -0.000000055 -0.000000222 33 1 0.000000234 -0.000000206 0.000000243 34 1 0.000000235 -0.000000254 0.000000241 35 1 -0.000000347 0.000000305 -0.000000365 36 1 -0.000000344 0.000000409 -0.000000318 37 1 -0.000000360 0.000000147 -0.000000605 38 1 -0.000000010 0.000000337 0.000000348 39 1 -0.000000239 0.000000690 0.000000286 40 1 -0.000000014 0.000000327 0.000000346 41 1 -0.000000314 0.000001031 0.000000451 42 1 0.000000423 -0.000000087 0.000000699 43 1 0.000000208 -0.000000912 -0.000000509 44 1 0.000000285 0.000000464 0.000001079 45 1 0.000000123 -0.000000857 -0.000000695 46 1 -0.000000134 -0.000000035 -0.000000271 47 1 0.000000106 -0.000000865 -0.000000735 48 1 -0.000000161 -0.000000020 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000418 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 0.000000038 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.55D-12 DEPred=-1.17D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.95482000D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.214234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671839 2.621703 2 9 0 -3.554165 -0.958774 1.771965 3 9 0 -6.963783 -0.889612 -1.441933 4 8 0 -0.771346 0.245918 -1.229451 5 7 0 -2.101968 1.983026 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687796 -0.372873 8 7 0 -3.686369 3.488527 0.624292 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187751 20 6 0 -4.761710 -0.391401 -2.121649 21 6 0 -3.218924 2.462672 1.314821 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398369 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253739 0.657981 29 6 0 5.153748 0.318093 -1.390304 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653812 -1.243929 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385032 1.985322 35 1 0 -0.124129 -2.144599 -1.658520 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434535 -3.527913 -0.590889 38 1 0 -0.965735 1.199987 -1.302738 39 1 0 -2.690567 0.027782 -2.526459 40 1 0 -5.988685 -1.203349 0.958383 41 1 0 -5.104449 -0.247454 -3.140511 42 1 0 -3.640789 2.041821 2.216533 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874534 4.321620 -1.181316 45 1 0 5.129657 -1.051909 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698064 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059373 4.790866 7 N 5.881575 4.569559 6.350369 2.794802 1.350379 8 N 7.089612 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012356 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813387 12 C 3.595794 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875428 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068319 5.074720 6.554347 25 C 7.021849 5.085918 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710969 27 C 4.964234 7.993891 10.970889 4.760773 6.592025 28 C 6.083332 9.967767 13.469715 7.361037 8.720209 29 C 6.283836 9.351903 12.177676 5.927717 7.744673 30 C 6.763166 10.262516 13.379632 7.139472 8.738384 31 C 8.188651 11.647218 14.626434 8.360955 9.972914 32 H 2.800027 2.384946 6.071040 3.308501 4.055945 33 H 3.263171 3.879402 7.413987 2.555991 2.075309 34 H 3.271464 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893431 4.681415 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761688 3.034587 5.746300 4.830504 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982946 46 H 4.883532 7.354189 10.030886 3.813615 5.903878 47 H 6.790837 10.838762 14.473874 8.408000 9.645169 48 H 7.106844 9.817262 12.278600 6.077104 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441429 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005869 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891481 6.452980 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613943 4.437415 12.071056 2.543257 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276198 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466034 25 C 6.412107 1.323881 1.352939 11.754729 4.038002 26 C 3.732185 7.880303 9.758237 4.832391 6.767384 27 C 2.822389 6.432216 8.561884 4.835151 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441884 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869071 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327502 4.929214 5.928085 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330947 2.162198 34 H 3.973510 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760225 37 H 3.260157 6.373504 7.828251 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191934 3.529779 4.784936 11.344979 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516984 5.197801 5.490195 13.818168 4.710259 42 H 6.364525 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945233 4.873143 45 H 4.091340 8.317779 10.046623 5.636957 7.075444 46 H 2.442578 5.653318 7.839114 5.658782 4.695880 47 H 5.834822 9.696362 11.598084 3.486759 8.845922 48 H 4.840881 7.556611 9.770911 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132154 26 C 6.151218 6.637889 8.276400 6.579995 4.721819 27 C 5.188900 5.691317 6.947883 5.362853 4.108234 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979217 45 H 6.339374 6.839627 8.562704 6.878871 4.850325 46 H 4.528521 5.065643 6.081794 4.610911 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869062 48 H 7.013773 7.379134 8.447629 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984458 2.885442 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064408 3.955762 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629230 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469282 2.659850 8.498602 7.836129 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665547 8.670945 4.626317 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909292 3.766187 9.655550 1.402996 7.705313 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244029 6.622183 13.321774 4.229540 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887184 34 H 2.649698 4.450333 5.155369 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577220 5.089499 5.509242 3.140627 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883916 4.799567 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548408 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242829 4.021115 8.730739 2.146168 6.928783 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348604 5.891266 11.011172 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683118 4.819734 6.764277 6.054500 6.927087 34 H 6.965083 6.346863 8.177152 7.655799 8.485120 35 H 6.172734 4.650600 7.109580 5.830333 6.966608 36 H 7.656124 6.331361 8.708011 7.563904 8.671661 37 H 6.517114 5.586022 7.614801 6.830794 7.755655 38 H 6.852656 5.113924 7.689451 6.183323 7.402093 39 H 8.698084 6.868172 9.566557 7.931482 9.229651 40 H 11.132537 10.166395 12.354931 11.488470 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227380 8.454269 10.345833 9.660455 10.545994 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726281 8.140559 10.438745 8.973585 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547378 3.469929 3.467152 39 H 10.368895 4.279433 4.505828 4.629358 3.472631 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823680 4.719347 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216320 5.924737 44 H 11.079103 6.855831 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916257 7.000639 6.630346 46 H 4.602419 5.546945 4.307102 5.827721 3.809066 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531332 8.177530 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201186 7.013103 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554662 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965639 6.714213 7.399031 9.219554 11.192502 46 H 5.501226 4.985446 4.180643 5.836434 9.387942 47 H 9.694047 8.522956 8.729781 10.630681 13.272384 48 H 7.810846 7.252997 6.257833 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300121 2.293881 10.228302 0.000000 46 H 8.327661 7.851338 4.769598 7.336173 4.296035 47 H 13.103419 11.190449 4.728488 11.396052 2.463270 48 H 10.347336 10.043501 6.330154 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837978478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294369554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2902 1143. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000764 -0.000000412 2 9 0.000000084 -0.000000033 0.000000201 3 9 -0.000000205 0.000000868 0.000000494 4 8 -0.000000196 0.000000285 0.000000106 5 7 0.000000358 -0.000000051 0.000000533 6 7 0.000000074 -0.000000352 -0.000000316 7 7 0.000000278 0.000000377 0.000000982 8 7 0.000000544 0.000000521 0.000001120 9 7 -0.000000023 -0.000000447 -0.000000654 10 6 -0.000000017 0.000000184 0.000000143 11 6 -0.000000049 -0.000000069 -0.000000200 12 6 0.000000145 -0.000000038 0.000000275 13 6 -0.000000007 0.000000328 0.000000224 14 6 -0.000000320 0.000000255 -0.000000356 15 6 -0.000000189 -0.000000033 -0.000000244 16 6 0.000000001 0.000000240 0.000000210 17 6 -0.000000151 0.000000627 0.000000287 18 6 0.000000149 -0.000000468 -0.000000364 19 6 -0.000000074 0.000000415 0.000000307 20 6 -0.000000231 0.000000806 0.000000362 21 6 0.000000308 -0.000000083 0.000000617 22 6 0.000000099 -0.000000503 -0.000000573 23 6 -0.000000150 0.000000699 0.000000467 24 6 -0.000000071 -0.000000485 -0.000000502 25 6 0.000000041 0.000000027 0.000000740 26 6 0.000000046 -0.000000685 -0.000000646 27 6 -0.000000027 -0.000000191 -0.000000315 28 6 0.000000065 -0.000000714 -0.000000650 29 6 -0.000000174 -0.000000194 -0.000000411 30 6 -0.000000079 -0.000000486 -0.000000520 31 6 -0.000000048 -0.000000384 -0.000000541 32 1 -0.000000054 -0.000000100 -0.000000234 33 1 0.000000190 -0.000000205 0.000000236 34 1 0.000000231 -0.000000223 0.000000254 35 1 -0.000000320 0.000000324 -0.000000404 36 1 -0.000000357 0.000000398 -0.000000335 37 1 -0.000000347 0.000000130 -0.000000632 38 1 -0.000000008 0.000000301 0.000000310 39 1 -0.000000210 0.000000719 0.000000258 40 1 0.000000008 0.000000331 0.000000354 41 1 -0.000000302 0.000001031 0.000000445 42 1 0.000000377 -0.000000144 0.000000790 43 1 0.000000213 -0.000000879 -0.000000519 44 1 0.000000271 0.000000465 0.000001135 45 1 0.000000141 -0.000000914 -0.000000652 46 1 -0.000000106 0.000000001 -0.000000289 47 1 0.000000094 -0.000000891 -0.000000738 48 1 -0.000000150 0.000000006 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001135 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -3.09D-11 DEPred=-1.21D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.94511132D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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-0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.340525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671834 2.621709 2 9 0 -3.554166 -0.958763 1.771971 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771348 0.245913 -1.229452 5 7 0 -2.101968 1.983031 0.745697 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827008 2.687796 -0.372885 8 7 0 -3.686371 3.488530 0.624272 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314805 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579433 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959573 -0.086083 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985321 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965737 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104448 -0.247473 -3.140511 42 1 0 -3.640793 2.041831 2.216519 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321612 -1.181341 45 1 0 5.129670 -1.052004 2.235705 46 1 0 3.029791 -0.028324 -1.369638 47 1 0 7.251799 -0.321680 1.220371 48 1 0 5.173430 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998690 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790869 7 N 5.881581 4.569559 6.350372 2.794802 1.350379 8 N 7.089620 4.594899 5.846266 4.737955 2.188973 9 N 9.349290 12.781290 15.664392 9.398597 11.012352 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813389 12 C 3.595801 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813290 4.995240 15 C 1.751119 4.152745 7.824661 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235590 9.933946 4.302825 5.604727 19 C 6.536343 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138258 4.575355 21 C 5.875437 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991262 10.126174 5.050913 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599004 11.068319 5.074722 6.554350 25 C 7.021856 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452154 7.710996 27 C 4.964232 7.993885 10.970887 4.760766 6.591997 28 C 6.083331 9.967774 13.469718 7.361046 8.720231 29 C 6.283833 9.351897 12.177674 5.927711 7.744648 30 C 6.763164 10.262517 13.379633 7.139474 8.738382 31 C 8.188649 11.647218 14.626434 8.360957 9.972911 32 H 2.800027 2.384950 6.071039 3.308501 4.055947 33 H 3.263178 3.879402 7.413987 2.555992 2.075308 34 H 3.271471 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098700 5.121837 37 H 3.893428 4.681419 7.093375 3.842264 5.910777 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200172 2.598972 4.761442 5.393759 42 H 5.761697 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968122 6.088210 6.629239 4.586615 3.127187 45 H 4.444326 8.696709 12.641320 6.965193 7.982992 46 H 4.883530 7.354176 10.030880 3.813596 5.903824 47 H 6.790836 10.838773 14.473878 8.408012 9.645204 48 H 7.106841 9.817252 12.278596 6.077092 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179293 2.946704 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821287 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313187 1.549554 13 C 4.624163 3.312941 4.119678 11.709762 1.531702 14 C 3.005867 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613947 4.437414 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824709 5.032821 4.720266 14.123172 3.861224 20 C 6.778789 4.599150 4.873437 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986715 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822393 6.432185 8.561853 4.835151 5.497377 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206439 7.441854 9.605069 3.512157 6.788261 30 C 5.059976 8.535941 10.622199 2.592457 7.869072 31 C 6.455178 9.663374 11.766425 1.163035 9.183522 32 H 3.327501 4.929216 5.928087 10.926735 2.142094 33 H 2.953559 2.712288 4.211968 9.330944 2.162198 34 H 3.973513 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045059 9.256723 2.813202 36 H 4.037639 5.454535 6.747542 11.012164 2.760225 37 H 3.260154 6.373504 7.828251 10.151663 3.496611 38 H 3.737463 1.954486 4.043846 9.561803 1.929021 39 H 5.191932 3.529783 4.784936 11.344979 2.702396 40 H 7.569076 5.850882 5.236980 14.979462 4.725561 41 H 7.516982 5.197804 5.490196 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130104 2.102444 2.147869 11.945227 4.873143 45 H 4.091332 8.317825 10.046679 5.636958 7.075456 46 H 2.442588 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696398 11.598129 3.486759 8.845933 48 H 4.840887 7.556560 9.770857 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366461 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628856 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168285 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959782 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065602 6.081782 4.610947 3.695192 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379103 8.447621 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802418 4.128207 4.726015 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257722 5.179113 4.750253 26 C 9.090149 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967673 30 C 10.389084 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697012 13.031871 12.416595 32 H 2.753926 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914797 4.173434 4.657472 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979488 36 H 3.405854 2.965025 5.338906 4.190253 3.825056 37 H 4.581054 4.600168 4.332199 5.546785 5.559257 38 H 3.984457 2.885440 4.845004 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598906 7.064415 3.955757 5.098707 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980422 5.938690 5.163160 45 H 9.233686 9.480852 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909265 3.766182 9.655547 1.402996 7.705281 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056383 4.950157 10.877011 2.424381 8.658272 30 C 10.014958 5.216377 12.062681 2.800118 9.744616 31 C 11.244026 6.622180 13.321775 4.229539 10.822222 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887185 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744740 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955918 5.380499 7.494786 38 H 3.677340 5.577223 5.089498 5.509245 3.140624 39 H 4.578565 7.200832 3.377344 7.303192 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799563 8.189711 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473991 5.779870 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242775 4.021109 8.730732 2.146168 6.928719 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348558 5.891260 11.011167 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504471 8.383432 33 H 5.683144 4.819708 6.764297 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655782 8.485119 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517089 5.586046 7.614782 6.830816 7.755657 38 H 6.852673 5.113908 7.689466 6.183309 7.402095 39 H 8.698085 6.868167 9.566560 7.931479 9.229650 40 H 11.132542 10.166391 12.354936 11.488466 12.522099 41 H 11.131426 9.359367 12.045106 10.421788 11.726095 42 H 9.227410 8.454244 10.345858 9.660431 10.545994 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726313 8.140525 10.438772 8.973551 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279432 4.505827 4.629358 3.472625 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823679 4.719348 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580339 5.216324 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000673 6.630318 46 H 4.602419 5.546953 4.307050 5.827686 3.809108 47 H 2.670549 8.961733 7.668995 9.029405 8.124983 48 H 2.672845 8.031253 6.531295 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417974 0.000000 40 H 5.014509 6.217109 6.009883 4.953523 0.000000 41 H 4.478885 6.250603 4.754097 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239773 4.198410 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965611 6.714168 7.399058 9.219556 11.192510 46 H 5.501259 4.985494 4.180605 5.836425 9.387933 47 H 9.694029 8.522926 8.729803 10.630685 13.272392 48 H 7.810874 7.253035 6.257807 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300173 2.293897 10.228356 0.000000 46 H 8.327656 7.851290 4.769587 7.336107 4.296035 47 H 13.103421 11.190489 4.728492 11.396097 2.463271 48 H 10.347334 10.043459 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836935301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293326257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3553 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000000319 -0.000000336 2 9 0.000000112 -0.000000043 0.000000119 3 9 -0.000000201 0.000000873 0.000000512 4 8 0.000000056 0.000000303 0.000000157 5 7 0.000000154 0.000000126 0.000000638 6 7 -0.000000195 0.000000003 -0.000000362 7 7 0.000000109 0.000000010 0.000000345 8 7 0.000000148 -0.000000209 0.000000882 9 7 -0.000000103 -0.000000422 -0.000000575 10 6 -0.000000022 0.000000099 0.000000074 11 6 -0.000000153 0.000000095 -0.000000218 12 6 0.000000220 -0.000000158 0.000000308 13 6 -0.000000145 0.000000342 0.000000217 14 6 -0.000000278 0.000000202 -0.000000443 15 6 0.000000141 -0.000000484 -0.000000370 16 6 -0.000000024 0.000000237 0.000000282 17 6 -0.000000214 0.000000621 0.000000282 18 6 -0.000000094 -0.000000412 -0.000000480 19 6 -0.000000029 0.000000411 0.000000362 20 6 -0.000000219 0.000000809 0.000000416 21 6 0.000000410 0.000000149 0.000000996 22 6 0.000000173 -0.000000904 -0.000000350 23 6 -0.000000171 0.000000699 0.000000346 24 6 0.000000089 -0.000000411 -0.000000433 25 6 0.000000614 0.000000658 0.000001244 26 6 0.000000095 -0.000000702 -0.000000555 27 6 -0.000000119 -0.000000215 -0.000000445 28 6 0.000000037 -0.000000664 -0.000000626 29 6 -0.000000005 -0.000000204 -0.000000422 30 6 0.000000022 -0.000000399 -0.000000567 31 6 -0.000000063 -0.000000495 -0.000000619 32 1 -0.000000085 -0.000000048 -0.000000216 33 1 0.000000234 -0.000000206 0.000000240 34 1 0.000000236 -0.000000258 0.000000241 35 1 -0.000000347 0.000000304 -0.000000365 36 1 -0.000000347 0.000000406 -0.000000322 37 1 -0.000000359 0.000000146 -0.000000602 38 1 -0.000000004 0.000000341 0.000000358 39 1 -0.000000245 0.000000685 0.000000287 40 1 -0.000000014 0.000000328 0.000000347 41 1 -0.000000314 0.000001031 0.000000453 42 1 0.000000423 -0.000000085 0.000000700 43 1 0.000000209 -0.000000922 -0.000000514 44 1 0.000000282 0.000000460 0.000001072 45 1 0.000000121 -0.000000858 -0.000000699 46 1 -0.000000137 -0.000000034 -0.000000274 47 1 0.000000102 -0.000000865 -0.000000738 48 1 -0.000000161 -0.000000020 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000423 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 0.000000050 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.36D-12 DEPred=-1.34D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.67831793D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.564287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671837 2.621703 2 9 0 -3.554164 -0.958774 1.771965 3 9 0 -6.963783 -0.889612 -1.441932 4 8 0 -0.771345 0.245918 -1.229451 5 7 0 -2.101968 1.983026 0.745706 6 7 0 1.547138 -1.082994 0.259974 7 7 0 -1.827009 2.687796 -0.372873 8 7 0 -3.686370 3.488526 0.624292 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423574 -0.236788 -1.772293 18 6 0 2.643291 -0.980271 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391401 -2.121648 21 6 0 -3.218924 2.462672 1.314821 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668770 -0.737677 -1.129737 24 6 0 3.928008 -0.574165 0.501536 25 6 0 -2.805266 3.579437 -0.398370 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086131 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318094 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653812 -1.243929 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385032 1.985322 35 1 0 -0.124129 -2.144600 -1.658520 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590889 38 1 0 -0.965735 1.199987 -1.302738 39 1 0 -2.690567 0.027782 -2.526459 40 1 0 -5.988685 -1.203349 0.958384 41 1 0 -5.104450 -0.247453 -3.140511 42 1 0 -3.640789 2.041821 2.216532 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874534 4.321619 -1.181317 45 1 0 5.129657 -1.051910 2.235739 46 1 0 3.029804 -0.028409 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440683 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998681 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059372 4.790865 7 N 5.881574 4.569559 6.350369 2.794802 1.350379 8 N 7.089610 4.594901 5.846265 4.737957 2.188973 9 N 9.349292 12.781289 15.664392 9.398595 11.012355 10 C 3.820454 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366441 2.394038 3.813387 12 C 3.595793 2.905840 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155612 6.402101 2.813291 4.995240 15 C 1.751119 4.152741 7.824661 2.990880 4.283513 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749909 3.607567 18 C 2.538546 6.235586 9.933946 4.302822 5.604722 19 C 6.536339 2.339566 2.346901 4.867276 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575354 21 C 5.875427 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050910 5.788778 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068319 5.074719 6.554346 25 C 7.021848 5.085918 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710969 27 C 4.964234 7.993891 10.970889 4.760773 6.592024 28 C 6.083332 9.967766 13.469715 7.361037 8.720209 29 C 6.283836 9.351902 12.177676 5.927716 7.744673 30 C 6.763166 10.262516 13.379633 7.139472 8.738383 31 C 8.188651 11.647217 14.626434 8.360955 9.972914 32 H 2.800027 2.384945 6.071039 3.308501 4.055945 33 H 3.263169 3.879402 7.413987 2.555991 2.075309 34 H 3.271462 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993951 6.957211 2.513477 5.170053 36 H 4.824479 3.980756 5.472920 3.098701 5.121836 37 H 3.893432 4.681414 7.093376 3.842266 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326634 3.857006 40 H 6.952593 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761686 3.034587 5.746299 4.830504 2.129497 43 H 2.451893 6.798773 11.086206 6.084874 6.591285 44 H 7.968114 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696695 12.641317 6.965180 7.982946 46 H 4.883532 7.354188 10.030886 3.813614 5.903877 47 H 6.790837 10.838761 14.473874 8.408000 9.645169 48 H 7.106843 9.817261 12.278600 6.077103 8.032512 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179291 2.946702 4.380059 10.275987 0.000000 11 C 2.480918 4.441429 5.821285 10.016625 1.556886 12 C 3.535542 2.417334 3.596274 10.313189 1.549554 13 C 4.624162 3.312939 4.119678 11.709761 1.531703 14 C 3.005869 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138798 4.269162 12.831145 2.571201 17 C 5.436372 3.613943 4.437414 12.071056 2.543257 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032818 4.720266 14.123171 3.861225 20 C 6.778790 4.599146 4.873436 13.423852 3.838360 21 C 6.033224 2.199186 1.322011 12.276198 3.504231 22 C 2.313607 6.414439 7.919993 7.772184 4.748264 23 C 7.356620 5.202483 4.986714 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754729 4.038002 26 C 3.732185 7.880303 9.758237 4.832391 6.767384 27 C 2.822389 6.432215 8.561884 4.835151 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441883 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869071 31 C 6.455178 9.663379 11.766429 1.163035 9.183521 32 H 3.327502 4.929213 5.928084 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330947 2.162197 34 H 3.973509 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454533 6.747543 11.012160 2.760225 37 H 3.260157 6.373504 7.828251 10.151660 3.496611 38 H 3.737459 1.954486 4.043848 9.561801 1.929021 39 H 5.191934 3.529779 4.784935 11.344979 2.702397 40 H 7.569074 5.850880 5.236980 14.979462 4.725561 41 H 7.516984 5.197800 5.490194 13.818169 4.710259 42 H 6.364525 3.226779 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130101 2.102444 2.147869 11.945232 4.873143 45 H 4.091339 8.317779 10.046624 5.636957 7.075444 46 H 2.442578 5.653317 7.839113 5.658782 4.695879 47 H 5.834822 9.696362 11.598085 3.486759 8.845922 48 H 4.840881 7.556610 9.770910 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798990 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003259 6.466714 6.132154 26 C 6.151218 6.637888 8.276400 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362853 4.108235 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364926 6.998279 42 H 4.959781 2.864006 3.700775 6.235153 5.545708 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180841 6.979217 45 H 6.339373 6.839627 8.562703 6.878871 4.850325 46 H 4.528521 5.065642 6.081794 4.610912 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869062 48 H 7.013773 7.379133 8.447629 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802412 4.128209 4.726017 22 C 6.631153 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257717 5.179115 4.750254 26 C 9.090142 9.070489 2.508881 10.458046 10.443117 27 C 8.026736 7.446678 2.476205 9.327946 8.824140 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470817 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579858 3.813008 4.066254 5.604465 4.979494 36 H 3.405853 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546783 5.559260 38 H 3.984458 2.885442 4.844999 5.035186 4.196733 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064408 3.955762 5.098710 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629230 7.980417 5.938691 5.163160 45 H 9.233676 9.480849 2.741200 10.605511 10.828769 46 H 7.242455 6.469282 2.659850 8.498601 7.836130 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665547 8.670945 4.626317 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962363 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138032 27 C 7.909292 3.766187 9.655550 1.402996 7.705312 28 C 9.945680 4.417375 12.136946 2.424393 9.959407 29 C 9.056409 4.950161 10.877014 2.424381 8.658303 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794930 4.236353 4.838303 5.688421 5.922336 33 H 3.253465 3.760953 6.105836 4.568847 3.887184 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577219 5.089500 5.509241 3.140627 39 H 4.578567 7.200833 3.377343 7.303194 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903387 41 H 5.545265 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883915 4.799566 8.189705 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548408 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242828 4.021115 8.730739 2.146168 6.928782 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348603 5.891266 11.011172 3.410030 8.717571 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683118 4.819733 6.764277 6.054499 6.927087 34 H 6.965083 6.346862 8.177152 7.655798 8.485120 35 H 6.172734 4.650601 7.109580 5.830333 6.966608 36 H 7.656124 6.331361 8.708011 7.563905 8.671661 37 H 6.517114 5.586023 7.614801 6.830794 7.755656 38 H 6.852655 5.113923 7.689450 6.183322 7.402093 39 H 8.698084 6.868172 9.566558 7.931483 9.229651 40 H 11.132536 10.166395 12.354931 11.488469 12.522099 41 H 11.131426 9.359370 12.045105 10.421790 11.726096 42 H 9.227380 8.454268 10.345832 9.660454 10.545994 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726281 8.140558 10.438745 8.973584 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845519 2.588692 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857324 1.774752 38 H 8.563014 4.032641 2.547378 3.469928 3.467152 39 H 10.368895 4.279434 4.505828 4.629358 3.472631 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778099 6.575076 6.176300 5.531642 42 H 11.823680 4.719347 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216320 5.924737 44 H 11.079102 6.855831 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916257 7.000639 6.630346 46 H 4.602419 5.546945 4.307101 5.827720 3.809066 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531331 8.177530 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081174 4.634553 2.417976 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754099 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198414 43 H 6.851317 5.681491 6.554662 8.256403 9.349849 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965638 6.714213 7.399031 9.219554 11.192501 46 H 5.501227 4.985447 4.180642 5.836434 9.387942 47 H 9.694046 8.522956 8.729780 10.630682 13.272384 48 H 7.810846 7.252998 6.257832 7.893431 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300121 2.293881 10.228302 0.000000 46 H 8.327661 7.851338 4.769598 7.336172 4.296035 47 H 13.103419 11.190449 4.728488 11.396052 2.463270 48 H 10.347337 10.043500 6.330154 8.910779 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838890648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295281654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2241 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000923 -0.000000429 2 9 0.000000072 -0.000000032 0.000000230 3 9 -0.000000203 0.000000869 0.000000495 4 8 -0.000000259 0.000000261 0.000000103 5 7 0.000000352 -0.000000085 0.000000544 6 7 0.000000084 -0.000000451 -0.000000329 7 7 0.000000358 0.000000495 0.000001126 8 7 0.000000681 0.000000680 0.000001227 9 7 -0.000000031 -0.000000449 -0.000000650 10 6 -0.000000012 0.000000177 0.000000147 11 6 -0.000000053 -0.000000080 -0.000000201 12 6 0.000000133 -0.000000014 0.000000269 13 6 0.000000023 0.000000333 0.000000188 14 6 -0.000000312 0.000000261 -0.000000344 15 6 -0.000000206 0.000000114 -0.000000234 16 6 0.000000005 0.000000244 0.000000178 17 6 -0.000000129 0.000000628 0.000000316 18 6 0.000000150 -0.000000510 -0.000000378 19 6 -0.000000077 0.000000416 0.000000308 20 6 -0.000000227 0.000000806 0.000000362 21 6 0.000000270 -0.000000144 0.000000524 22 6 0.000000068 -0.000000388 -0.000000543 23 6 -0.000000150 0.000000697 0.000000472 24 6 -0.000000070 -0.000000498 -0.000000510 25 6 -0.000000146 -0.000000126 0.000000582 26 6 0.000000048 -0.000000681 -0.000000639 27 6 -0.000000030 -0.000000194 -0.000000320 28 6 0.000000066 -0.000000720 -0.000000644 29 6 -0.000000183 -0.000000190 -0.000000410 30 6 -0.000000081 -0.000000484 -0.000000524 31 6 -0.000000028 -0.000000380 -0.000000552 32 1 -0.000000038 -0.000000111 -0.000000240 33 1 0.000000190 -0.000000205 0.000000240 34 1 0.000000230 -0.000000217 0.000000255 35 1 -0.000000320 0.000000324 -0.000000404 36 1 -0.000000353 0.000000401 -0.000000330 37 1 -0.000000348 0.000000131 -0.000000635 38 1 -0.000000015 0.000000297 0.000000296 39 1 -0.000000201 0.000000725 0.000000257 40 1 0.000000008 0.000000331 0.000000355 41 1 -0.000000303 0.000001031 0.000000443 42 1 0.000000377 -0.000000146 0.000000788 43 1 0.000000211 -0.000000866 -0.000000514 44 1 0.000000276 0.000000471 0.000001143 45 1 0.000000143 -0.000000912 -0.000000650 46 1 -0.000000105 0.000000001 -0.000000287 47 1 0.000000098 -0.000000891 -0.000000736 48 1 -0.000000150 0.000000006 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000060 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 8.19D-12 DEPred=-1.56D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.68908375D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11968 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01758 -0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00001 0.00001 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23550 D65 -2.23422 0.00000 0.00000 0.00001 0.00001 -2.23421 D66 0.92591 -0.00000 0.00000 -0.00000 -0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00001 0.00001 -0.14627 D68 3.01386 -0.00000 0.00000 -0.00000 -0.00000 3.01385 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00001 0.00001 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95720 D90 0.18734 0.00000 0.00000 0.00005 0.00005 0.18738 D91 0.20193 0.00000 0.00000 0.00005 0.00005 0.20198 D92 -2.93667 0.00000 0.00000 0.00005 0.00005 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 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=-1.963728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671836 2.621709 2 9 0 -3.554167 -0.958762 1.771971 3 9 0 -6.963782 -0.889622 -1.441931 4 8 0 -0.771348 0.245913 -1.229452 5 7 0 -2.101969 1.983031 0.745697 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827008 2.687796 -0.372884 8 7 0 -3.686371 3.488531 0.624273 9 7 0 8.584635 0.992330 -1.721469 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548625 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931950 -0.771247 0.483800 17 6 0 -3.423572 -0.236798 -1.772291 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275577 -0.934681 0.187755 20 6 0 -4.761709 -0.391415 -2.121648 21 6 0 -3.218927 2.462678 1.314806 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129735 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579433 -0.398390 26 6 0 5.127247 -0.656787 1.224526 27 6 0 3.959573 -0.086083 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243925 32 1 0 -1.545338 -2.022940 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717346 0.385044 1.985321 35 1 0 -0.124130 -2.144603 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965738 1.199981 -1.302744 39 1 0 -2.690565 0.027767 -2.526459 40 1 0 -5.988686 -1.203343 0.958388 41 1 0 -5.104447 -0.247473 -3.140511 42 1 0 -3.640793 2.041831 2.216519 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321612 -1.181341 45 1 0 5.129671 -1.052004 2.235705 46 1 0 3.029791 -0.028325 -1.369638 47 1 0 7.251799 -0.321679 1.220371 48 1 0 5.173430 0.698155 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440691 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561881 4.266598 6.299272 0.000000 5 N 4.998692 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322112 8.681570 3.059376 4.790870 7 N 5.881583 4.569559 6.350373 2.794802 1.350379 8 N 7.089622 4.594899 5.846268 4.737956 2.188973 9 N 9.349290 12.781291 15.664391 9.398598 11.012352 10 C 3.820458 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366440 2.394038 3.813389 12 C 3.595803 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422604 2.827448 14 C 3.952135 4.155617 6.402098 2.813289 4.995241 15 C 1.751119 4.152746 7.824661 2.990882 4.283516 16 C 5.221351 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235591 9.933946 4.302825 5.604727 19 C 6.536344 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875439 3.468088 5.732491 4.168685 1.342215 22 C 1.714180 5.991262 10.126175 5.050913 5.788783 23 C 7.489453 3.597265 1.340750 4.996212 4.862263 24 C 3.978296 7.599005 11.068319 5.074723 6.554350 25 C 7.021859 5.085915 6.193114 3.992475 2.086161 26 C 4.709569 8.703897 12.383746 6.452154 7.710997 27 C 4.964232 7.993886 10.970886 4.760766 6.591998 28 C 6.083331 9.967775 13.469718 7.361046 8.720231 29 C 6.283834 9.351898 12.177673 5.927711 7.744648 30 C 6.763164 10.262518 13.379632 7.139474 8.738382 31 C 8.188650 11.647219 14.626434 8.360958 9.972911 32 H 2.800027 2.384951 6.071040 3.308501 4.055948 33 H 3.263180 3.879403 7.413987 2.555992 2.075308 34 H 3.271474 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993954 6.957206 2.513474 5.170051 36 H 4.824477 3.980760 5.472917 3.098700 5.121837 37 H 3.893427 4.681420 7.093375 3.842264 5.910777 38 H 5.155369 4.562237 6.353137 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326630 3.857007 40 H 6.952598 2.578492 2.609744 5.840171 5.030387 41 H 8.334068 5.200172 2.598972 4.761442 5.393760 42 H 5.761700 3.034582 5.746297 4.830502 2.129496 43 H 2.451894 6.798778 11.086208 6.084875 6.591289 44 H 7.968125 6.088210 6.629239 4.586615 3.127187 45 H 4.444326 8.696710 12.641320 6.965194 7.982992 46 H 4.883530 7.354177 10.030880 3.813596 5.903825 47 H 6.790836 10.838774 14.473878 8.408013 9.645205 48 H 7.106841 9.817252 12.278596 6.077093 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634641 12.740137 0.000000 10 C 3.179294 2.946704 4.380060 10.275987 0.000000 11 C 2.480918 4.441431 5.821287 10.016626 1.556886 12 C 3.535547 2.417334 3.596275 10.313187 1.549554 13 C 4.624163 3.312942 4.119679 11.709762 1.531702 14 C 3.005867 5.362143 6.863083 10.066803 2.545156 15 C 1.295822 4.891482 6.452983 8.858219 2.527076 16 C 5.492513 4.138801 4.269163 12.831146 2.571201 17 C 5.436372 3.613947 4.437416 12.071056 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371309 19 C 6.824710 5.032821 4.720267 14.123172 3.861224 20 C 6.778789 4.599150 4.873439 13.423851 3.838359 21 C 6.033229 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986717 14.370199 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822393 6.432186 8.561854 4.835151 5.497377 28 C 4.866611 8.728562 10.688990 3.509380 7.856299 29 C 4.206439 7.441854 9.605069 3.512157 6.788261 30 C 5.059976 8.535941 10.622199 2.592457 7.869072 31 C 6.455178 9.663375 11.766425 1.163035 9.183522 32 H 3.327501 4.929216 5.928088 10.926735 2.142094 33 H 2.953560 2.712288 4.211968 9.330945 2.162198 34 H 3.973514 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045059 9.256722 2.813202 36 H 4.037639 5.454535 6.747543 11.012164 2.760225 37 H 3.260153 6.373505 7.828252 10.151662 3.496611 38 H 3.737464 1.954486 4.043846 9.561803 1.929022 39 H 5.191932 3.529783 4.784937 11.344978 2.702396 40 H 7.569076 5.850882 5.236981 14.979462 4.725561 41 H 7.516982 5.197805 5.490198 13.818168 4.710258 42 H 6.364530 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130105 2.102444 2.147869 11.945227 4.873143 45 H 4.091332 8.317825 10.046678 5.636958 7.075456 46 H 2.442587 5.653258 7.839055 5.658782 4.695863 47 H 5.834818 9.696398 11.598128 3.486759 8.845933 48 H 4.840887 7.556561 9.770858 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663322 4.366461 5.851268 4.278191 2.216631 19 C 4.447794 4.372079 2.449344 4.878694 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396479 5.990204 5.385981 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003257 6.466711 6.132156 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898430 9.341687 7.676713 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704180 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728035 39 H 3.724197 3.888081 2.128570 3.580767 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959782 2.864006 3.700773 6.235152 5.545712 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420092 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839663 8.562711 6.878842 4.850318 46 H 4.528529 5.065603 6.081783 4.610946 3.695192 47 H 8.283084 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379103 8.447621 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802419 4.128207 4.726016 22 C 6.631156 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579966 4.102868 7.257723 5.179113 4.750253 26 C 9.090149 9.070491 2.508880 10.458052 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631092 11.431685 29 C 9.340703 8.603731 3.756219 10.622167 9.967673 30 C 10.389085 9.843685 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697012 13.031871 12.416594 32 H 2.753926 3.832462 4.316581 3.980426 4.803246 33 H 4.122447 4.470816 3.570092 5.448030 5.721976 34 H 2.914798 4.173434 4.657473 4.199276 5.170901 35 H 4.579857 3.813002 4.066253 5.604464 4.979488 36 H 3.405854 2.965024 5.338905 4.190253 3.825056 37 H 4.581054 4.600167 4.332198 5.546785 5.559257 38 H 3.984456 2.885439 4.845005 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598907 7.064415 3.955758 5.098708 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461505 4.629230 7.980423 5.938690 5.163160 45 H 9.233686 9.480852 2.741198 10.605519 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836122 47 H 11.216991 11.087235 4.657331 12.584800 12.469896 48 H 9.665539 8.670939 4.626316 10.889426 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713791 8.820789 0.000000 24 C 7.807850 2.538195 9.735807 0.000000 25 C 2.086456 7.638334 5.231826 7.962368 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909266 3.766182 9.655547 1.402996 7.705281 28 C 9.945706 4.417375 12.136949 2.424392 9.959434 29 C 9.056384 4.950157 10.877011 2.424381 8.658273 30 C 10.014959 5.216377 12.062681 2.800118 9.744617 31 C 11.244026 6.622180 13.321775 4.229539 10.822222 32 H 4.794932 4.236353 4.838303 5.688421 5.922338 33 H 3.253466 3.760959 6.105836 4.568852 3.887185 34 H 2.649698 4.450338 5.155369 5.915381 4.131559 35 H 6.296461 4.862257 5.744740 4.853031 6.445231 36 H 5.965824 5.804168 4.341030 6.371066 6.410204 37 H 6.875439 4.703480 5.955918 5.380499 7.494786 38 H 3.677340 5.577224 5.089497 5.509246 3.140624 39 H 4.578566 7.200832 3.377344 7.303192 4.142000 40 H 4.608504 8.508621 2.163202 9.947131 5.903384 41 H 5.545264 9.382659 2.145225 9.744563 5.239338 42 H 1.080819 6.883924 4.799564 8.189712 3.146438 43 H 7.554099 1.081048 9.791566 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548412 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242776 4.021109 8.730732 2.146168 6.928720 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348558 5.891260 11.011167 3.410030 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126235 8.077304 7.504471 8.383432 33 H 5.683144 4.819709 6.764298 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655783 8.485120 35 H 6.172719 4.650621 7.109570 5.830351 6.966611 36 H 7.656110 6.331378 8.708001 7.563921 8.671663 37 H 6.517089 5.586046 7.614782 6.830815 7.755656 38 H 6.852674 5.113909 7.689467 6.183310 7.402096 39 H 8.698085 6.868167 9.566559 7.931478 9.229650 40 H 11.132543 10.166391 12.354936 11.488466 12.522099 41 H 11.131426 9.359367 12.045105 10.421787 11.726094 42 H 9.227411 8.454245 10.345858 9.660432 10.545994 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726313 8.140526 10.438773 8.973551 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857328 1.774752 38 H 8.563017 4.032642 2.547380 3.469929 3.467149 39 H 10.368894 4.279432 4.505827 4.629358 3.472624 40 H 13.870787 4.519249 6.127352 4.671393 6.490543 41 H 12.856728 5.778098 6.575076 6.176301 5.531635 42 H 11.823679 4.719349 3.650929 2.549127 6.701419 43 H 6.632342 5.176370 4.580339 5.216324 5.924738 44 H 11.079098 6.855833 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000674 6.630318 46 H 4.602419 5.546953 4.307051 5.827687 3.809108 47 H 2.670549 8.961733 7.668995 9.029405 8.124983 48 H 2.672845 8.031253 6.531295 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081169 4.634547 2.417973 0.000000 40 H 5.014509 6.217110 6.009883 4.953523 0.000000 41 H 4.478884 6.250602 4.754096 2.505922 4.300761 42 H 6.201183 7.013104 4.499982 5.239773 4.198411 43 H 6.851318 5.681491 6.554665 8.256400 9.349853 44 H 7.084248 8.241197 3.660987 4.503365 6.693393 45 H 7.965611 6.714169 7.399059 9.219555 11.192510 46 H 5.501259 4.985493 4.180606 5.836425 9.387934 47 H 9.694029 8.522926 8.729804 10.630684 13.272392 48 H 7.810873 7.253034 6.257807 7.893425 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425161 7.546613 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300173 2.293897 10.228356 0.000000 46 H 8.327655 7.851290 4.769587 7.336108 4.296035 47 H 13.103420 11.190489 4.728492 11.396097 2.463271 48 H 10.347333 10.043459 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835765777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292156825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3141 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000000110 -0.000000314 2 9 0.000000128 -0.000000044 0.000000079 3 9 -0.000000204 0.000000872 0.000000511 4 8 0.000000139 0.000000335 0.000000162 5 7 0.000000167 0.000000165 0.000000627 6 7 -0.000000209 0.000000131 -0.000000344 7 7 0.000000003 -0.000000145 0.000000159 8 7 -0.000000031 -0.000000414 0.000000739 9 7 -0.000000095 -0.000000422 -0.000000580 10 6 -0.000000032 0.000000110 0.000000070 11 6 -0.000000146 0.000000108 -0.000000216 12 6 0.000000236 -0.000000190 0.000000314 13 6 -0.000000184 0.000000335 0.000000267 14 6 -0.000000288 0.000000194 -0.000000458 15 6 0.000000163 -0.000000679 -0.000000384 16 6 -0.000000029 0.000000232 0.000000324 17 6 -0.000000242 0.000000619 0.000000246 18 6 -0.000000093 -0.000000356 -0.000000464 19 6 -0.000000024 0.000000411 0.000000358 20 6 -0.000000226 0.000000809 0.000000415 21 6 0.000000461 0.000000232 0.000001112 22 6 0.000000211 -0.000001055 -0.000000388 23 6 -0.000000170 0.000000701 0.000000344 24 6 0.000000085 -0.000000393 -0.000000426 25 6 0.000000855 0.000000859 0.000001452 26 6 0.000000089 -0.000000708 -0.000000562 27 6 -0.000000113 -0.000000211 -0.000000437 28 6 0.000000038 -0.000000654 -0.000000635 29 6 0.000000005 -0.000000210 -0.000000422 30 6 0.000000022 -0.000000401 -0.000000566 31 6 -0.000000085 -0.000000500 -0.000000606 32 1 -0.000000104 -0.000000034 -0.000000207 33 1 0.000000234 -0.000000205 0.000000235 34 1 0.000000238 -0.000000266 0.000000239 35 1 -0.000000346 0.000000303 -0.000000364 36 1 -0.000000352 0.000000402 -0.000000328 37 1 -0.000000358 0.000000145 -0.000000597 38 1 0.000000006 0.000000347 0.000000377 39 1 -0.000000256 0.000000678 0.000000286 40 1 -0.000000013 0.000000329 0.000000345 41 1 -0.000000313 0.000001031 0.000000455 42 1 0.000000422 -0.000000083 0.000000703 43 1 0.000000213 -0.000000938 -0.000000521 44 1 0.000000275 0.000000452 0.000001062 45 1 0.000000118 -0.000000860 -0.000000700 46 1 -0.000000138 -0.000000034 -0.000000275 47 1 0.000000099 -0.000000865 -0.000000739 48 1 -0.000000161 -0.000000021 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000075 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.27D-11 DEPred=-1.96D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.39321779D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.671904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745736 -1.671835 2.621704 2 9 0 -3.554163 -0.958775 1.771965 3 9 0 -6.963784 -0.889611 -1.441931 4 8 0 -0.771345 0.245918 -1.229451 5 7 0 -2.101967 1.983026 0.745706 6 7 0 1.547138 -1.082994 0.259974 7 7 0 -1.827009 2.687795 -0.372874 8 7 0 -3.686370 3.488525 0.624291 9 7 0 8.584636 0.992321 -1.721472 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480109 -1.430934 0.907695 16 6 0 -3.931948 -0.771251 0.483795 17 6 0 -3.423574 -0.236787 -1.772293 18 6 0 2.643291 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761711 -0.391400 -2.121648 21 6 0 -3.218923 2.462671 1.314820 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668770 -0.737677 -1.129736 24 6 0 3.928008 -0.574165 0.501537 25 6 0 -2.805265 3.579437 -0.398369 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086131 -0.813463 28 6 0 6.326035 -0.253740 0.657982 29 6 0 5.153748 0.318094 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653812 -1.243928 32 1 0 -1.545339 -2.022943 1.050764 33 1 0 -0.293425 1.048733 1.149660 34 1 0 -1.717344 0.385032 1.985321 35 1 0 -0.124129 -2.144600 -1.658520 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527914 -0.590889 38 1 0 -0.965733 1.199988 -1.302737 39 1 0 -2.690568 0.027783 -2.526460 40 1 0 -5.988684 -1.203350 0.958384 41 1 0 -5.104451 -0.247452 -3.140510 42 1 0 -3.640788 2.041820 2.216532 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874533 4.321619 -1.181316 45 1 0 5.129656 -1.051910 2.235739 46 1 0 3.029804 -0.028408 -1.369670 47 1 0 7.251784 -0.321593 1.220402 48 1 0 5.173443 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440680 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561875 4.266598 6.299276 0.000000 5 N 4.998678 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322106 8.681570 3.059371 4.790864 7 N 5.881571 4.569559 6.350368 2.794801 1.350379 8 N 7.089607 4.594900 5.846263 4.737956 2.188972 9 N 9.349292 12.781288 15.664392 9.398595 11.012355 10 C 3.820453 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124260 6.366441 2.394038 3.813387 12 C 3.595790 2.905840 6.364943 2.406382 1.443678 13 C 4.991023 2.373160 4.136940 2.422607 2.827447 14 C 3.952139 4.155611 6.402101 2.813291 4.995240 15 C 1.751119 4.152740 7.824661 2.990880 4.283513 16 C 5.221344 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749910 3.607566 18 C 2.538546 6.235584 9.933945 4.302821 5.604721 19 C 6.536338 2.339567 2.346901 4.867276 4.346967 20 C 7.380438 4.115860 2.357828 4.138262 4.575353 21 C 5.875424 3.468092 5.732491 4.168687 1.342215 22 C 1.714180 5.991256 10.126173 5.050910 5.788777 23 C 7.489448 3.597265 1.340750 4.996216 4.862262 24 C 3.978296 7.598999 11.068319 5.074719 6.554345 25 C 7.021845 5.085918 6.193116 3.992478 2.086160 26 C 4.709569 8.703885 12.383744 6.452143 7.710968 27 C 4.964234 7.993890 10.970890 4.760772 6.592023 28 C 6.083332 9.967765 13.469715 7.361036 8.720208 29 C 6.283835 9.351901 12.177676 5.927716 7.744672 30 C 6.763166 10.262514 13.379633 7.139471 8.738383 31 C 8.188651 11.647216 14.626434 8.360954 9.972913 32 H 2.800027 2.384944 6.071039 3.308501 4.055944 33 H 3.263166 3.879402 7.413987 2.555991 2.075309 34 H 3.271459 2.285879 6.394990 3.353957 2.058681 35 H 4.393232 4.993950 6.957211 2.513477 5.170053 36 H 4.824480 3.980756 5.472921 3.098702 5.121836 37 H 3.893433 4.681412 7.093376 3.842266 5.910775 38 H 5.155359 4.562238 6.353141 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326635 3.857006 40 H 6.952591 2.578492 2.609744 5.840174 5.030386 41 H 8.334066 5.200171 2.598972 4.761446 5.393758 42 H 5.761683 3.034587 5.746298 4.830504 2.129497 43 H 2.451893 6.798772 11.086206 6.084873 6.591285 44 H 7.968112 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696694 12.641317 6.965179 7.982945 46 H 4.883532 7.354187 10.030886 3.813613 5.903876 47 H 6.790837 10.838760 14.473874 8.407999 9.645168 48 H 7.106843 9.817260 12.278601 6.077103 8.032512 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599964 10.634646 12.740143 0.000000 10 C 3.179291 2.946702 4.380058 10.275986 0.000000 11 C 2.480918 4.441429 5.821284 10.016625 1.556885 12 C 3.535541 2.417334 3.596274 10.313188 1.549554 13 C 4.624161 3.312938 4.119677 11.709761 1.531703 14 C 3.005869 5.362142 6.863082 10.066800 2.545157 15 C 1.295822 4.891480 6.452979 8.858219 2.527075 16 C 5.492510 4.138798 4.269161 12.831145 2.571201 17 C 5.436373 3.613942 4.437412 12.071057 2.543257 18 C 1.375043 5.963229 7.761821 6.860035 4.371306 19 C 6.824707 5.032818 4.720264 14.123171 3.861225 20 C 6.778790 4.599145 4.873434 13.423852 3.838360 21 C 6.033222 2.199186 1.322011 12.276197 3.504231 22 C 2.313607 6.414439 7.919993 7.772184 4.748263 23 C 7.356620 5.202483 4.986712 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754728 4.038001 26 C 3.732185 7.880303 9.758236 4.832391 6.767384 27 C 2.822389 6.432215 8.561883 4.835151 5.497384 28 C 4.866614 8.728539 10.688963 3.509380 7.856291 29 C 4.206436 7.441882 9.605098 3.512157 6.788267 30 C 5.059975 8.535943 10.622201 2.592457 7.869071 31 C 6.455178 9.663379 11.766429 1.163035 9.183521 32 H 3.327502 4.929212 5.928083 10.926734 2.142093 33 H 2.953552 2.712289 4.211968 9.330946 2.162197 34 H 3.973508 3.297852 3.919329 10.965397 2.202718 35 H 2.756947 5.282493 7.045061 9.256718 2.813203 36 H 4.037641 5.454533 6.747542 11.012160 2.760225 37 H 3.260158 6.373503 7.828250 10.151661 3.496611 38 H 3.737458 1.954485 4.043848 9.561800 1.929021 39 H 5.191934 3.529778 4.784933 11.344980 2.702397 40 H 7.569073 5.850880 5.236979 14.979461 4.725561 41 H 7.516984 5.197799 5.490192 13.818170 4.710259 42 H 6.364523 3.226779 2.151805 12.886828 3.901785 43 H 3.356844 7.249095 8.657718 7.743193 5.761916 44 H 7.130100 2.102444 2.147869 11.945232 4.873143 45 H 4.091339 8.317779 10.046623 5.636957 7.075443 46 H 2.442578 5.653316 7.839113 5.658782 4.695879 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840882 7.556610 9.770910 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878552 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857399 4.481197 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821726 20 C 4.728292 4.801094 2.439602 4.668656 6.142819 21 C 4.798990 2.525109 3.396480 5.990205 5.385977 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919870 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003259 6.466714 6.132154 26 C 6.151218 6.637887 8.276400 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362854 4.108235 28 C 7.339021 7.754973 9.366532 7.651556 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980397 7.705777 32 H 1.095419 2.817408 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047591 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710995 3.772950 3.728032 39 H 3.724201 3.888081 2.128570 3.580774 4.896373 40 H 5.168283 5.049473 3.426655 5.672215 6.472994 41 H 5.608806 5.716213 3.426368 5.364927 6.998279 42 H 4.959780 2.864006 3.700775 6.235152 5.545708 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180841 6.979216 45 H 6.339373 6.839626 8.562703 6.878871 4.850325 46 H 4.528521 5.065641 6.081794 4.610912 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869061 48 H 7.013773 7.379132 8.447629 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802411 4.128209 4.726016 22 C 6.631152 7.236339 1.373161 7.992094 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078861 25 C 4.579969 4.102870 7.257716 5.179116 4.750255 26 C 9.090142 9.070489 2.508881 10.458046 10.443118 27 C 8.026736 7.446678 2.476205 9.327945 8.824140 28 C 10.272506 10.047955 3.777796 11.631086 11.431684 29 C 9.340707 8.603736 3.756219 10.622171 9.967677 30 C 10.389083 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753923 3.832463 4.316582 3.980423 4.803247 33 H 4.122446 4.470817 3.570084 5.448029 5.721976 34 H 2.914797 4.173433 4.657466 4.199275 5.170900 35 H 4.579858 3.813009 4.066255 5.604465 4.979495 36 H 3.405853 2.965029 5.338907 4.190254 3.825061 37 H 4.581051 4.600172 4.332203 5.546783 5.559261 38 H 3.984459 2.885444 4.844998 5.035187 4.196734 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316703 4.598908 7.064407 3.955761 5.098709 43 H 7.547693 8.272068 2.218150 8.899714 9.537153 44 H 5.461506 4.629230 7.980416 5.938691 5.163160 45 H 9.233675 9.480849 2.741200 10.605510 10.828769 46 H 7.242454 6.469282 2.659850 8.498601 7.836130 47 H 11.216981 11.087231 4.657331 12.584792 12.469893 48 H 9.665547 8.670946 4.626317 10.889433 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713792 8.820787 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231828 7.962362 0.000000 26 C 8.910514 3.036307 11.050021 1.402751 9.138031 27 C 7.909291 3.766187 9.655550 1.402996 7.705311 28 C 9.945680 4.417375 12.136946 2.424393 9.959406 29 C 9.056408 4.950161 10.877015 2.424381 8.658302 30 C 10.014958 5.216380 12.062682 2.800119 9.744617 31 C 11.244028 6.622183 13.321775 4.229540 10.822224 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253465 3.760953 6.105836 4.568846 3.887184 34 H 2.649698 4.450332 5.155368 5.915376 4.131559 35 H 6.296464 4.862257 5.744745 4.853032 6.445237 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380503 7.494789 38 H 3.677342 5.577218 5.089501 5.509240 3.140627 39 H 4.578566 7.200834 3.377343 7.303194 4.142001 40 H 4.608506 8.508617 2.163202 9.947128 5.903387 41 H 5.545264 9.382661 2.145224 9.744566 5.239339 42 H 1.080819 6.883915 4.799565 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779870 8.548407 1.081036 45 H 9.104897 2.747008 11.315086 2.163252 9.557766 46 H 7.242828 4.021115 8.730739 2.146168 6.928781 47 H 10.834978 5.085872 13.139140 3.409993 10.907919 48 H 9.348603 5.891266 11.011173 3.410030 8.717570 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683117 4.819732 6.764276 6.054498 6.927086 34 H 6.965082 6.346861 8.177151 7.655797 8.485119 35 H 6.172734 4.650601 7.109581 5.830334 6.966609 36 H 7.656124 6.331362 8.708012 7.563905 8.671661 37 H 6.517115 5.586024 7.614802 6.830795 7.755656 38 H 6.852654 5.113922 7.689449 6.183321 7.402091 39 H 8.698085 6.868173 9.566559 7.931484 9.229652 40 H 11.132535 10.166394 12.354930 11.488469 12.522098 41 H 11.131427 9.359371 12.045106 10.421791 11.726097 42 H 9.227379 8.454267 10.345832 9.660454 10.545993 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726280 8.140557 10.438744 8.973583 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318472 0.000000 34 H 9.845519 2.588691 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857324 1.774752 38 H 8.563013 4.032641 2.547377 3.469928 3.467153 39 H 10.368896 4.279434 4.505828 4.629358 3.472633 40 H 13.870785 4.519245 6.127351 4.671391 6.490543 41 H 12.856730 5.778099 6.575076 6.176300 5.531644 42 H 11.823679 4.719345 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216319 5.924737 44 H 11.079102 6.855830 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916256 7.000638 6.630346 46 H 4.602419 5.546945 4.307100 5.827719 3.809067 47 H 2.670549 8.961738 7.668963 9.029379 8.125001 48 H 2.672845 8.031246 6.531331 8.177529 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081175 4.634554 2.417977 0.000000 40 H 5.014509 6.217106 6.009886 4.953523 0.000000 41 H 4.478891 6.250608 4.754101 2.505922 4.300761 42 H 6.201185 7.013102 4.499984 5.239774 4.198414 43 H 6.851317 5.681490 6.554661 8.256403 9.349848 44 H 7.084251 8.241199 3.660990 4.503364 6.693395 45 H 7.965638 6.714213 7.399029 9.219555 11.192500 46 H 5.501227 4.985448 4.180640 5.836435 9.387941 47 H 9.694047 8.522957 8.729779 10.630683 13.272383 48 H 7.810847 7.252999 6.257831 7.893432 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425163 7.546605 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300120 2.293880 10.228301 0.000000 46 H 8.327662 7.851337 4.769598 7.336171 4.296035 47 H 13.103420 11.190448 4.728488 11.396051 2.463270 48 H 10.347338 10.043500 6.330154 8.910778 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840430318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296821210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000001196 -0.000000457 2 9 0.000000050 -0.000000031 0.000000281 3 9 -0.000000200 0.000000871 0.000000496 4 8 -0.000000368 0.000000218 0.000000098 5 7 0.000000329 -0.000000131 0.000000559 6 7 0.000000100 -0.000000620 -0.000000354 7 7 0.000000501 0.000000700 0.000001364 8 7 0.000000916 0.000000944 0.000001422 9 7 -0.000000043 -0.000000451 -0.000000643 10 6 0.000000002 0.000000163 0.000000152 11 6 -0.000000061 -0.000000100 -0.000000204 12 6 0.000000112 0.000000026 0.000000260 13 6 0.000000076 0.000000343 0.000000122 14 6 -0.000000300 0.000000274 -0.000000323 15 6 -0.000000233 0.000000371 -0.000000216 16 6 0.000000014 0.000000249 0.000000127 17 6 -0.000000094 0.000000631 0.000000360 18 6 0.000000148 -0.000000585 -0.000000397 19 6 -0.000000084 0.000000416 0.000000312 20 6 -0.000000216 0.000000806 0.000000363 21 6 0.000000199 -0.000000252 0.000000375 22 6 0.000000017 -0.000000190 -0.000000491 23 6 -0.000000152 0.000000695 0.000000473 24 6 -0.000000061 -0.000000523 -0.000000515 25 6 -0.000000457 -0.000000393 0.000000308 26 6 0.000000060 -0.000000672 -0.000000632 27 6 -0.000000040 -0.000000199 -0.000000331 28 6 0.000000062 -0.000000734 -0.000000632 29 6 -0.000000195 -0.000000180 -0.000000412 30 6 -0.000000081 -0.000000484 -0.000000520 31 6 0.000000002 -0.000000373 -0.000000569 32 1 -0.000000013 -0.000000129 -0.000000252 33 1 0.000000191 -0.000000204 0.000000245 34 1 0.000000226 -0.000000206 0.000000258 35 1 -0.000000320 0.000000326 -0.000000405 36 1 -0.000000348 0.000000406 -0.000000323 37 1 -0.000000349 0.000000132 -0.000000641 38 1 -0.000000028 0.000000290 0.000000271 39 1 -0.000000187 0.000000735 0.000000258 40 1 0.000000007 0.000000329 0.000000358 41 1 -0.000000303 0.000001031 0.000000442 42 1 0.000000379 -0.000000148 0.000000782 43 1 0.000000204 -0.000000845 -0.000000506 44 1 0.000000284 0.000000482 0.000001156 45 1 0.000000146 -0.000000909 -0.000000650 46 1 -0.000000105 0.000000001 -0.000000286 47 1 0.000000100 -0.000000891 -0.000000734 48 1 -0.000000151 0.000000008 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000096 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -8.19D-12 DEPred=-2.67D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.29593475D-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= 1.87245824D-03 Quartic linear search produced a step of -0.38081. Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63566 0.00000 -0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62474 -0.00000 -0.00000 0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 -0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 -0.00000 0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 0.00000 2.17742 A39 2.08187 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0.00000 0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 -0.00000 -0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 -0.00000 0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 -0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 -0.00000 0.00000 -0.00000 2.15538 A69 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 -0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 -0.00000 0.00000 0.00000 2.10688 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 -0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 -0.00000 0.00000 0.00000 2.09037 A76 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1.88757 D64 -1.23549 0.00000 -0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00001 0.00001 -2.23421 D66 0.92591 -0.00000 -0.00000 0.00000 0.00000 0.92591 D67 -0.14628 0.00000 0.00000 0.00001 0.00001 -0.14627 D68 3.01386 -0.00000 -0.00000 0.00000 -0.00000 3.01386 D69 -0.00313 0.00000 0.00000 -0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 -0.00000 0.00000 0.00000 -3.13257 D74 0.01618 -0.00000 -0.00000 0.00000 0.00000 0.01618 D75 0.00259 -0.00000 -0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 -0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 -0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 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0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02672 0.00000 0.00000 -0.00000 -0.00000 0.02672 D103 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 -0.00000 -0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 -0.00000 0.00000 0.00000 -0.00749 D107 -0.00773 -0.00000 -0.00000 0.00000 0.00000 -0.00773 D108 3.13701 0.00000 -0.00000 0.00000 0.00000 3.13701 D109 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 -0.00000 0.00000 -3.13912 D111 3.12288 0.00000 -0.00000 0.00000 0.00000 3.12288 D112 -0.01191 -0.00000 -0.00000 0.00000 0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 -0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.780080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671853 2.621700 2 9 0 -3.554165 -0.958774 1.771966 3 9 0 -6.963784 -0.889610 -1.441932 4 8 0 -0.771348 0.245918 -1.229451 5 7 0 -2.101967 1.983027 0.745707 6 7 0 1.547138 -1.082994 0.259974 7 7 0 -1.827007 2.687798 -0.372871 8 7 0 -3.686367 3.488530 0.624294 9 7 0 8.584635 0.992325 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787609 1.042882 13 6 0 -2.971509 -0.419821 -0.464534 14 6 0 -0.803572 -2.548621 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483797 17 6 0 -3.423574 -0.236787 -1.772292 18 6 0 2.643292 -0.980275 1.083769 19 6 0 -5.275577 -0.934681 0.187752 20 6 0 -4.761711 -0.391400 -2.121647 21 6 0 -3.218923 2.462673 1.314821 22 6 0 2.395878 -1.261442 2.404868 23 6 0 -5.668770 -0.737676 -1.129736 24 6 0 3.928008 -0.574167 0.501537 25 6 0 -2.805266 3.579438 -0.398370 26 6 0 5.127237 -0.656725 1.224548 27 6 0 3.959581 -0.086143 -0.813466 28 6 0 6.326033 -0.253727 0.657986 29 6 0 5.153750 0.318083 -1.390307 30 6 0 6.345015 0.238214 -0.655520 31 6 0 7.579641 0.653815 -1.243928 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385032 1.985322 35 1 0 -0.124128 -2.144596 -1.658521 36 1 0 -1.791734 -2.677196 -1.356501 37 1 0 -0.434536 -3.527912 -0.590893 38 1 0 -0.965737 1.199988 -1.302738 39 1 0 -2.690568 0.027783 -2.526458 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104450 -0.247452 -3.140510 42 1 0 -3.640788 2.041823 2.216533 43 1 0 3.077526 -1.238532 3.243616 44 1 0 -2.874532 4.321621 -1.181316 45 1 0 5.129655 -1.051889 2.235747 46 1 0 3.029807 -0.028429 -1.369677 47 1 0 7.251781 -0.321571 1.220410 48 1 0 5.173445 0.698046 -2.406842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561882 4.266598 6.299273 0.000000 5 N 4.998693 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059374 4.790865 7 N 5.881584 4.569560 6.350371 2.794802 1.350379 8 N 7.089622 4.594903 5.846269 4.737957 2.188973 9 N 9.349293 12.781290 15.664391 9.398597 11.012354 10 C 3.820459 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595803 2.905841 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952134 4.155615 6.402101 2.813289 4.995241 15 C 1.751119 4.152743 7.824661 2.990882 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317149 17 C 6.224930 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235588 9.933947 4.302825 5.604724 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575354 21 C 5.875439 3.468093 5.732493 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050915 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599002 11.068320 5.074722 6.554347 25 C 7.021859 5.085919 6.193116 3.992476 2.086161 26 C 4.709569 8.703886 12.383744 6.452145 7.710964 27 C 4.964235 7.993893 10.970890 4.760777 6.592030 28 C 6.083332 9.967766 13.469715 7.361038 8.720204 29 C 6.283836 9.351904 12.177676 5.927720 7.744677 30 C 6.763166 10.262516 13.379633 7.139474 8.738382 31 C 8.188652 11.647218 14.626434 8.360957 9.972912 32 H 2.800026 2.384949 6.071039 3.308501 4.055947 33 H 3.263181 3.879403 7.413987 2.555993 2.075309 34 H 3.271473 2.285879 6.394990 3.353958 2.058681 35 H 4.393228 4.993954 6.957211 2.513475 5.170052 36 H 4.824477 3.980760 5.472920 3.098698 5.121836 37 H 3.893425 4.681417 7.093376 3.842264 5.910776 38 H 5.155369 4.562238 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326631 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030388 41 H 8.334069 5.200171 2.598972 4.761442 5.393758 42 H 5.761699 3.034588 5.746300 4.830504 2.129496 43 H 2.451892 6.798775 11.086208 6.084879 6.591293 44 H 7.968125 6.088213 6.629240 4.586616 3.127187 45 H 4.444326 8.696694 12.641318 6.965181 7.982937 46 H 4.883533 7.354192 10.030887 3.813621 5.903889 47 H 6.790837 10.838760 14.473874 8.408000 9.645161 48 H 7.106844 9.817264 12.278601 6.077107 8.032519 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634644 12.740139 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312941 4.119681 11.709761 1.531703 14 C 3.005869 5.362142 6.863084 10.066798 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492511 4.138801 4.269165 12.831146 2.571201 17 C 5.436373 3.613945 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761824 6.860035 4.371308 19 C 6.824709 5.032820 4.720270 14.123171 3.861225 20 C 6.778790 4.599148 4.873439 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276196 3.504232 22 C 2.313607 6.414444 7.919999 7.772185 4.748266 23 C 7.356620 5.202486 4.986718 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466035 25 C 6.412106 1.323881 1.352939 11.754726 4.038001 26 C 3.732186 7.880297 9.758230 4.832391 6.767383 27 C 2.822387 6.432222 8.561890 4.835151 5.497387 28 C 4.866614 8.728533 10.688956 3.509380 7.856291 29 C 4.206434 7.441887 9.605103 3.512157 6.788268 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455177 9.663376 11.766426 1.163035 9.183521 32 H 3.327502 4.929215 5.928088 10.926734 2.142094 33 H 2.953554 2.712288 4.211967 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045062 9.256716 2.813203 36 H 4.037640 5.454533 6.747544 11.012158 2.760224 37 H 3.260158 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191934 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850882 5.236984 14.979462 4.725561 41 H 7.516984 5.197802 5.490197 13.818168 4.710258 42 H 6.364525 3.226778 2.151805 12.886827 3.901786 43 H 3.356844 7.249103 8.657725 7.743195 5.761919 44 H 7.130101 2.102444 2.147869 11.945229 4.873143 45 H 4.091342 8.317769 10.046612 5.636957 7.075442 46 H 2.442575 5.653331 7.839126 5.658782 4.695884 47 H 5.834823 9.696352 11.598073 3.486759 8.845920 48 H 4.840880 7.556618 9.770919 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798992 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968533 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466713 6.132155 26 C 6.151219 6.637885 8.276400 6.579999 4.721820 27 C 5.188899 5.691321 6.947885 5.362848 4.108234 28 C 7.339022 7.754971 9.366532 7.651558 5.968500 29 C 6.549914 6.958979 8.211052 6.628835 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772948 3.728034 39 H 3.724199 3.888080 2.128570 3.580770 4.896372 40 H 5.168285 5.049473 3.426655 5.672218 6.472996 41 H 5.608804 5.716212 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700776 6.235154 5.545711 43 H 4.950125 5.342578 7.142232 5.831395 3.498588 44 H 6.420092 4.445600 4.796295 7.180839 6.979218 45 H 6.339376 6.839621 8.562703 6.878878 4.850327 46 H 4.528518 5.065651 6.081797 4.610902 3.695185 47 H 8.283089 8.673884 10.361677 8.624006 6.869062 48 H 7.013771 7.379138 8.447631 6.965323 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090460 2.427455 0.000000 21 C 3.414274 4.105999 6.802414 4.128210 4.726017 22 C 6.631155 7.236340 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078861 25 C 4.579969 4.102869 7.257720 5.179116 4.750254 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026738 7.446679 2.476205 9.327947 8.824140 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340709 8.603736 3.756219 10.622172 9.967677 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448030 5.721976 34 H 2.914797 4.173432 4.657469 4.199275 5.170900 35 H 4.579859 3.813007 4.066254 5.604467 4.979493 36 H 3.405855 2.965026 5.338906 4.190255 3.825058 37 H 4.581053 4.600169 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845003 5.035185 4.196730 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316704 4.598909 7.064410 3.955763 5.098710 43 H 7.547695 8.272069 2.218151 8.899717 9.537154 44 H 5.461507 4.629231 7.980419 5.938692 5.163161 45 H 9.233675 9.480849 2.741201 10.605511 10.828769 46 H 7.242458 6.469284 2.659850 8.498604 7.836131 47 H 11.216980 11.087230 4.657331 12.584792 12.469892 48 H 9.665549 8.670946 4.626316 10.889434 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713793 8.820789 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638335 5.231828 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138026 27 C 7.909298 3.766188 9.655551 1.402996 7.705319 28 C 9.945675 4.417375 12.136946 2.424393 9.959400 29 C 9.056414 4.950162 10.877015 2.424381 8.658308 30 C 10.014958 5.216381 12.062681 2.800119 9.744616 31 C 11.244027 6.622184 13.321774 4.229540 10.822223 32 H 4.794933 4.236352 4.838303 5.688421 5.922338 33 H 3.253466 3.760959 6.105836 4.568848 3.887185 34 H 2.649698 4.450338 5.155368 5.915378 4.131559 35 H 6.296463 4.862256 5.744745 4.853031 6.445234 36 H 5.965826 5.804168 4.341033 6.371067 6.410205 37 H 6.875439 4.703479 5.955919 5.380502 7.494788 38 H 3.677341 5.577225 5.089498 5.509244 3.140626 39 H 4.578567 7.200834 3.377344 7.303194 4.142000 40 H 4.608508 8.508619 2.163202 9.947130 5.903387 41 H 5.545265 9.382661 2.145225 9.744565 5.239338 42 H 1.080819 6.883922 4.799567 8.189707 3.146438 43 H 7.554101 1.081048 9.791566 2.946811 8.431140 44 H 3.131292 8.473992 5.779871 8.548408 1.081036 45 H 9.104889 2.747007 11.315087 2.163252 9.557757 46 H 7.242841 4.021116 8.730741 2.146168 6.928796 47 H 10.834970 5.085872 13.139139 3.409993 10.907910 48 H 9.348611 5.891267 11.011173 3.410030 8.717580 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077307 7.504466 8.383432 33 H 5.683113 4.819739 6.764273 6.054503 6.927086 34 H 6.965080 6.346867 8.177149 7.655801 8.485120 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656127 6.331357 8.708014 7.563900 8.671660 37 H 6.517120 5.586016 7.614806 6.830789 7.755656 38 H 6.852655 5.113930 7.689449 6.183327 7.402094 39 H 8.698083 6.868173 9.566557 7.931483 9.229651 40 H 11.132536 10.166396 12.354930 11.488471 12.522099 41 H 11.131426 9.359371 12.045105 10.421790 11.726095 42 H 9.227375 8.454274 10.345828 9.660459 10.545993 43 H 2.935379 4.308821 4.267097 5.311026 5.297218 44 H 9.726274 8.140565 10.438738 8.973589 10.097066 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206768 3.061839 4.255808 4.713275 0.000000 36 H 9.946405 2.506726 4.733743 4.533273 1.776454 37 H 9.063130 2.488743 4.898481 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467150 39 H 10.368894 4.279432 4.505827 4.629357 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490545 41 H 12.856728 5.778098 6.575076 6.176299 5.531641 42 H 11.823679 4.719350 3.650928 2.549127 6.701422 43 H 6.632350 5.176368 4.580343 5.216326 5.924735 44 H 11.079100 6.855833 4.775705 5.182992 7.043040 45 H 4.584757 6.848553 5.916249 7.000633 6.630353 46 H 4.602419 5.546943 4.307112 5.827728 3.809055 47 H 2.670549 8.961740 7.668956 9.029375 8.125005 48 H 2.672845 8.031244 6.531338 8.177535 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810606 0.000000 39 H 3.081170 4.634550 2.417974 0.000000 40 H 5.014511 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201186 7.013105 4.499984 5.239775 4.198416 43 H 6.851316 5.681487 6.554669 8.256404 9.349851 44 H 7.084248 8.241198 3.660988 4.503364 6.693396 45 H 7.965645 6.714224 7.399029 9.219554 11.192501 46 H 5.501218 4.985434 4.180653 5.836436 9.387944 47 H 9.694051 8.522964 8.729778 10.630681 13.272383 48 H 7.810839 7.252989 6.257839 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425164 7.546614 0.000000 44 H 5.448614 4.162932 9.269429 0.000000 45 H 11.588277 9.300113 2.293876 10.228291 0.000000 46 H 8.327662 7.851349 4.769601 7.336186 4.296035 47 H 13.103419 11.190441 4.728487 11.396041 2.463270 48 H 10.347337 10.043508 6.330157 8.910788 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834539940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290931341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3346 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000000382 -0.000000350 2 9 0.000000136 -0.000000051 0.000000182 3 9 -0.000000196 0.000000870 0.000000499 4 8 0.000000013 0.000000341 0.000000166 5 7 0.000000289 0.000000066 0.000000539 6 7 -0.000000077 -0.000000181 -0.000000355 7 7 0.000000111 0.000000048 0.000000561 8 7 0.000000194 0.000000009 0.000000878 9 7 -0.000000053 -0.000000447 -0.000000628 10 6 -0.000000078 0.000000177 0.000000061 11 6 -0.000000067 -0.000000022 -0.000000211 12 6 0.000000159 -0.000000110 0.000000257 13 6 -0.000000105 0.000000320 0.000000314 14 6 -0.000000309 0.000000235 -0.000000404 15 6 -0.000000033 -0.000000355 -0.000000330 16 6 -0.000000005 0.000000269 0.000000173 17 6 -0.000000191 0.000000609 0.000000274 18 6 0.000000043 -0.000000418 -0.000000385 19 6 -0.000000067 0.000000408 0.000000317 20 6 -0.000000222 0.000000812 0.000000375 21 6 0.000000405 0.000000106 0.000000882 22 6 0.000000136 -0.000000768 -0.000000469 23 6 -0.000000178 0.000000694 0.000000440 24 6 0.000000003 -0.000000413 -0.000000469 25 6 0.000000526 0.000000480 0.000001164 26 6 0.000000123 -0.000000749 -0.000000621 27 6 -0.000000039 -0.000000110 -0.000000377 28 6 0.000000072 -0.000000633 -0.000000762 29 6 -0.000000003 -0.000000210 -0.000000386 30 6 -0.000000003 -0.000000452 -0.000000547 31 6 -0.000000211 -0.000000463 -0.000000487 32 1 -0.000000092 -0.000000058 -0.000000209 33 1 0.000000244 -0.000000210 0.000000237 34 1 0.000000236 -0.000000247 0.000000269 35 1 -0.000000345 0.000000307 -0.000000378 36 1 -0.000000350 0.000000392 -0.000000334 37 1 -0.000000350 0.000000143 -0.000000621 38 1 -0.000000001 0.000000322 0.000000343 39 1 -0.000000248 0.000000702 0.000000268 40 1 0.000000000 0.000000331 0.000000351 41 1 -0.000000307 0.000001033 0.000000448 42 1 0.000000396 -0.000000125 0.000000762 43 1 0.000000214 -0.000000891 -0.000000520 44 1 0.000000268 0.000000454 0.000001103 45 1 0.000000125 -0.000000914 -0.000000674 46 1 -0.000000132 -0.000000017 -0.000000287 47 1 0.000000064 -0.000000891 -0.000000742 48 1 -0.000000167 -0.000000010 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.73D-12 DEPred=-1.78D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.44985043D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98232 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83596 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 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0.00000 -0.00000 -0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00001 -0.00001 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95726 0.00000 0.00000 0.00006 0.00006 -2.95720 D90 0.18732 0.00000 0.00000 0.00006 0.00006 0.18738 D91 0.20192 0.00000 0.00000 0.00006 0.00006 0.20197 D92 -2.93669 0.00000 0.00000 0.00006 0.00006 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 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3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.625843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671825 2.621710 2 9 0 -3.554165 -0.958767 1.771968 3 9 0 -6.963782 -0.889621 -1.441932 4 8 0 -0.771345 0.245914 -1.229451 5 7 0 -2.101969 1.983029 0.745698 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827009 2.687795 -0.372883 8 7 0 -3.686373 3.488527 0.624275 9 7 0 8.584636 0.992324 -1.721470 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349060 0.787614 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548626 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643292 -0.980269 1.083771 19 6 0 -5.275576 -0.934683 0.187754 20 6 0 -4.761709 -0.391411 -2.121648 21 6 0 -3.218927 2.462676 1.314808 22 6 0 2.395879 -1.261423 2.404873 23 6 0 -5.668769 -0.737684 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398386 26 6 0 5.127245 -0.656781 1.224527 27 6 0 3.959573 -0.086087 -0.813446 28 6 0 6.326042 -0.253784 0.657966 29 6 0 5.153742 0.318139 -1.390286 30 6 0 6.345016 0.238214 -0.655518 31 6 0 7.579641 0.653815 -1.243926 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293427 1.048739 1.149657 34 1 0 -1.717346 0.385041 1.985321 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527914 -0.590875 38 1 0 -0.965735 1.199983 -1.302742 39 1 0 -2.690566 0.027772 -2.526460 40 1 0 -5.988684 -1.203347 0.958386 41 1 0 -5.104448 -0.247468 -3.140512 42 1 0 -3.640793 2.041828 2.216521 43 1 0 3.077527 -1.238500 3.243620 44 1 0 -2.874536 4.321613 -1.181336 45 1 0 5.129669 -1.051994 2.235708 46 1 0 3.029792 -0.028332 -1.369642 47 1 0 7.251797 -0.321672 1.220373 48 1 0 5.173432 0.698145 -2.406805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561875 4.266598 6.299275 0.000000 5 N 4.998682 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059372 4.790868 7 N 5.881573 4.569559 6.350370 2.794801 1.350379 8 N 7.089611 4.594900 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012354 10 C 3.820454 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124262 6.366440 2.394038 3.813387 12 C 3.595793 2.905839 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155612 6.402098 2.813291 4.995240 15 C 1.751119 4.152742 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235588 9.933945 4.302822 5.604725 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575354 21 C 5.875428 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788780 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554349 25 C 7.021848 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452150 7.710994 27 C 4.964232 7.993885 10.970887 4.760764 6.592001 28 C 6.083332 9.967773 13.469717 7.361043 8.720230 29 C 6.283834 9.351897 12.177674 5.927710 7.744652 30 C 6.763164 10.262516 13.379632 7.139472 8.738384 31 C 8.188649 11.647218 14.626434 8.360955 9.972913 32 H 2.800027 2.384946 6.071039 3.308502 4.055945 33 H 3.263169 3.879402 7.413987 2.555991 2.075309 34 H 3.271464 2.285879 6.394991 3.353957 2.058681 35 H 4.393232 4.993950 6.957207 2.513476 5.170052 36 H 4.824480 3.980755 5.472917 3.098703 5.121836 37 H 3.893432 4.681415 7.093374 3.842266 5.910776 38 H 5.155361 4.562237 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503130 2.326634 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761688 3.034584 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084872 6.591285 44 H 7.968114 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696707 12.641319 6.965189 7.982987 46 H 4.883529 7.354176 10.030881 3.813596 5.903831 47 H 6.790837 10.838771 14.473877 8.408009 9.645202 48 H 7.106841 9.817252 12.278597 6.077092 8.032476 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634645 12.740142 0.000000 10 C 3.179292 2.946702 4.380058 10.275987 0.000000 11 C 2.480918 4.441429 5.821285 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066802 2.545157 15 C 1.295822 4.891480 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831145 2.571201 17 C 5.436372 3.613944 4.437412 12.071056 2.543257 18 C 1.375043 5.963232 7.761826 6.860034 4.371307 19 C 6.824708 5.032819 4.720265 14.123171 3.861224 20 C 6.778789 4.599147 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276197 3.504230 22 C 2.313607 6.414440 7.919996 7.772181 4.748264 23 C 7.356620 5.202485 4.986713 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732182 7.880328 9.758266 4.832391 6.767391 27 C 2.822393 6.432189 8.561858 4.835151 5.497378 28 C 4.866612 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441859 9.605074 3.512156 6.788261 30 C 5.059976 8.535943 10.622202 2.592457 7.869072 31 C 6.455178 9.663377 11.766429 1.163035 9.183522 32 H 3.327502 4.929213 5.928084 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330946 2.162197 34 H 3.973512 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045059 9.256721 2.813202 36 H 4.037640 5.454534 6.747541 11.012163 2.760225 37 H 3.260155 6.373503 7.828250 10.151662 3.496611 38 H 3.737460 1.954485 4.043846 9.561802 1.929021 39 H 5.191933 3.529780 4.784933 11.344979 2.702397 40 H 7.569074 5.850881 5.236980 14.979462 4.725561 41 H 7.516982 5.197801 5.490193 13.818169 4.710258 42 H 6.364528 3.226779 2.151805 12.886828 3.901784 43 H 3.356844 7.249094 8.657719 7.743187 5.761915 44 H 7.130103 2.102444 2.147869 11.945230 4.873142 45 H 4.091332 8.317820 10.046673 5.636958 7.075454 46 H 2.442587 5.653264 7.839061 5.658782 4.695865 47 H 5.834819 9.696396 11.598126 3.486759 8.845931 48 H 4.840887 7.556568 9.770866 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857398 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151215 6.637907 8.276405 6.579981 4.721817 27 C 5.188904 5.691299 6.947878 5.362869 4.108237 28 C 7.339019 7.754990 9.366537 7.651545 5.968497 29 C 6.549919 6.958961 8.211047 6.628854 5.493889 30 C 7.514188 7.898430 9.341686 7.676713 6.294983 31 C 8.887422 9.217868 10.634232 8.980399 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580771 4.896371 40 H 5.168283 5.049473 3.426655 5.672214 6.472995 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959781 2.864006 3.700773 6.235151 5.545710 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979217 45 H 6.339365 6.839658 8.562710 6.878845 4.850319 46 H 4.528529 5.065607 6.081783 4.610944 3.695192 47 H 8.283084 8.673913 10.361685 8.623984 6.869059 48 H 7.013779 7.379107 8.447622 6.965355 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.105998 6.802416 4.128208 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179115 4.750254 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579856 3.813005 4.066254 5.604463 4.979490 36 H 3.405852 2.965027 5.338906 4.190251 3.825058 37 H 4.581052 4.600170 4.332200 5.546783 5.559259 38 H 3.984458 2.885442 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316701 4.598907 7.064412 3.955759 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980420 5.938691 5.163159 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665540 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638330 5.231827 7.962366 0.000000 26 C 8.910542 3.036309 11.050023 1.402751 9.138060 27 C 7.909268 3.766183 9.655547 1.402996 7.705284 28 C 9.945704 4.417375 12.136949 2.424392 9.959431 29 C 9.056388 4.950157 10.877012 2.424381 8.658277 30 C 10.014960 5.216377 12.062681 2.800118 9.744618 31 C 11.244028 6.622180 13.321774 4.229539 10.822224 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253466 3.760955 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155369 5.915380 4.131559 35 H 6.296462 4.862258 5.744741 4.853032 6.445234 36 H 5.965824 5.804169 4.341030 6.371067 6.410206 37 H 6.875438 4.703481 5.955918 5.380500 7.494787 38 H 3.677340 5.577220 5.089500 5.509243 3.140625 39 H 4.578566 7.200833 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947129 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883920 4.799564 8.189710 3.146438 43 H 7.554095 1.081048 9.791565 2.946808 8.431131 44 H 3.131292 8.473987 5.779870 8.548410 1.081036 45 H 9.104944 2.747014 11.315089 2.163251 9.557813 46 H 7.242781 4.021110 8.730733 2.146168 6.928726 47 H 10.835016 5.085874 13.139144 3.409993 10.907959 48 H 9.348565 5.891261 11.011168 3.410030 8.717524 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819712 6.764296 6.054481 6.927087 34 H 6.965101 6.346847 8.177167 7.655785 8.485121 35 H 6.172720 4.650619 7.109570 5.830350 6.966611 36 H 7.656111 6.331377 8.708002 7.563919 8.671663 37 H 6.517092 5.586045 7.614784 6.830814 7.755656 38 H 6.852669 5.113908 7.689462 6.183309 7.402093 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227407 8.454247 10.345856 9.660435 10.545995 43 H 2.935384 4.308810 4.267098 5.311015 5.297211 44 H 9.726309 8.140529 10.438770 8.973556 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206773 3.061839 4.255810 4.713275 0.000000 36 H 9.946409 2.506726 4.733745 4.533272 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467152 39 H 10.368895 4.279434 4.505828 4.629359 3.472628 40 H 13.870786 4.519247 6.127351 4.671392 6.490541 41 H 12.856729 5.778099 6.575076 6.176300 5.531638 42 H 11.823680 4.719346 3.650929 2.549126 6.701419 43 H 6.632342 5.176370 4.580336 5.216321 5.924738 44 H 11.079101 6.855831 4.775705 5.182992 7.043039 45 H 4.584758 6.848542 5.916295 7.000669 6.630320 46 H 4.602419 5.546953 4.307057 5.827690 3.809105 47 H 2.670549 8.961734 7.668992 9.029403 8.124984 48 H 2.672844 8.031252 6.531301 8.177507 6.058492 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810608 0.000000 39 H 3.081174 4.634552 2.417976 0.000000 40 H 5.014506 6.217106 6.009885 4.953523 0.000000 41 H 4.478888 6.250605 4.754099 2.505922 4.300761 42 H 6.201183 7.013102 4.499983 5.239773 4.198412 43 H 6.851318 5.681492 6.554661 8.256401 9.349851 44 H 7.084249 8.241198 3.660988 4.503363 6.693394 45 H 7.965614 6.714173 7.399052 9.219556 11.192508 46 H 5.501257 4.985490 4.180607 5.836427 9.387934 47 H 9.694030 8.522928 8.729799 10.630685 13.272390 48 H 7.810871 7.253031 6.257809 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300166 2.293895 10.228349 0.000000 46 H 8.327657 7.851295 4.769588 7.336114 4.296035 47 H 13.103420 11.190485 4.728492 11.396093 2.463271 48 H 10.347334 10.043465 6.330143 8.910728 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839780443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296171203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000000848 -0.000000411 2 9 0.000000043 -0.000000019 0.000000139 3 9 -0.000000210 0.000000873 0.000000508 4 8 -0.000000202 0.000000207 0.000000100 5 7 0.000000190 0.000000023 0.000000673 6 7 -0.000000067 -0.000000305 -0.000000357 7 7 0.000000365 0.000000442 0.000000826 8 7 0.000000608 0.000000381 0.000001244 9 7 -0.000000069 -0.000000412 -0.000000596 10 6 0.000000059 0.000000082 0.000000160 11 6 -0.000000148 0.000000041 -0.000000219 12 6 0.000000191 -0.000000084 0.000000322 13 6 -0.000000014 0.000000358 0.000000093 14 6 -0.000000271 0.000000223 -0.000000390 15 6 0.000000022 -0.000000002 -0.000000287 16 6 -0.000000022 0.000000202 0.000000334 17 6 -0.000000169 0.000000640 0.000000301 18 6 -0.000000016 -0.000000539 -0.000000505 19 6 -0.000000028 0.000000419 0.000000366 20 6 -0.000000224 0.000000804 0.000000407 21 6 0.000000247 -0.000000103 0.000000682 22 6 0.000000098 -0.000000497 -0.000000362 23 6 -0.000000141 0.000000706 0.000000355 24 6 0.000000053 -0.000000471 -0.000000451 25 6 0.000000002 0.000000100 0.000000691 26 6 0.000000055 -0.000000691 -0.000000570 27 6 -0.000000139 -0.000000233 -0.000000407 28 6 0.000000019 -0.000000711 -0.000000556 29 6 -0.000000095 -0.000000191 -0.000000423 30 6 0.000000022 -0.000000400 -0.000000580 31 6 -0.000000011 -0.000000472 -0.000000636 32 1 -0.000000043 -0.000000092 -0.000000250 33 1 0.000000189 -0.000000202 0.000000241 34 1 0.000000230 -0.000000229 0.000000228 35 1 -0.000000329 0.000000322 -0.000000387 36 1 -0.000000355 0.000000413 -0.000000316 37 1 -0.000000356 0.000000140 -0.000000615 38 1 -0.000000024 0.000000328 0.000000316 39 1 -0.000000201 0.000000707 0.000000278 40 1 -0.000000007 0.000000327 0.000000350 41 1 -0.000000309 0.000001030 0.000000453 42 1 0.000000416 -0.000000091 0.000000708 43 1 0.000000204 -0.000000886 -0.000000506 44 1 0.000000291 0.000000482 0.000001102 45 1 0.000000128 -0.000000857 -0.000000691 46 1 -0.000000118 -0.000000035 -0.000000273 47 1 0.000000118 -0.000000864 -0.000000726 48 1 -0.000000161 -0.000000015 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000420 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 0.000000045 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.23D-11 DEPred=-1.63D-11 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.76692457D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.269194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671845 2.621702 2 9 0 -3.554167 -0.958771 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771348 0.245918 -1.229451 5 7 0 -2.101969 1.983027 0.745707 6 7 0 1.547139 -1.082996 0.259974 7 7 0 -1.827009 2.687798 -0.372872 8 7 0 -3.686369 3.488529 0.624293 9 7 0 8.584636 0.992323 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548621 -0.906793 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771249 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218925 2.462673 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805268 3.579437 -0.398371 26 6 0 5.127239 -0.656737 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153749 0.318093 -1.390303 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149661 34 1 0 -1.717346 0.385034 1.985323 35 1 0 -0.124128 -2.144597 -1.658520 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434534 -3.527912 -0.590890 38 1 0 -0.965738 1.199987 -1.302739 39 1 0 -2.690566 0.027780 -2.526458 40 1 0 -5.988686 -1.203347 0.958383 41 1 0 -5.104448 -0.247456 -3.140512 42 1 0 -3.640789 2.041823 2.216533 43 1 0 3.077525 -1.238518 3.243618 44 1 0 -2.874536 4.321619 -1.181317 45 1 0 5.129658 -1.051910 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698064 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998689 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059375 4.790868 7 N 5.881581 4.569559 6.350370 2.794803 1.350379 8 N 7.089618 4.594901 5.846269 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012356 10 C 3.820457 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366441 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402100 2.813289 4.995241 15 C 1.751119 4.152745 7.824662 2.990882 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933946 4.302825 5.604725 19 C 6.536343 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138258 4.575354 21 C 5.875435 3.468090 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788780 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599004 11.068320 5.074722 6.554349 25 C 7.021856 5.085916 6.193114 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710971 27 C 4.964234 7.993893 10.970889 4.760775 6.592026 28 C 6.083332 9.967769 13.469716 7.361039 8.720210 29 C 6.283836 9.351905 12.177676 5.927719 7.744674 30 C 6.763166 10.262518 13.379632 7.139474 8.738385 31 C 8.188651 11.647220 14.626433 8.360957 9.972915 32 H 2.800027 2.384950 6.071040 3.308501 4.055947 33 H 3.263177 3.879403 7.413987 2.555992 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993954 6.957210 2.513475 5.170052 36 H 4.824478 3.980760 5.472919 3.098699 5.121837 37 H 3.893428 4.681418 7.093376 3.842264 5.910777 38 H 5.155367 4.562237 6.353136 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200172 2.598972 4.761442 5.393759 42 H 5.761695 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798776 11.086207 6.084876 6.591287 44 H 7.968122 6.088211 6.629238 4.586617 3.127187 45 H 4.444326 8.696699 12.641318 6.965182 7.982948 46 H 4.883532 7.354191 10.030886 3.813617 5.903879 47 H 6.790837 10.838764 14.473875 8.408002 9.645170 48 H 7.106844 9.817263 12.278599 6.077105 8.032513 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634647 12.740142 0.000000 10 C 3.179293 2.946704 4.380061 10.275987 0.000000 11 C 2.480919 4.441431 5.821288 10.016625 1.556886 12 C 3.535545 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312941 4.119681 11.709762 1.531702 14 C 3.005868 5.362143 6.863085 10.066798 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492513 4.138800 4.269164 12.831146 2.571201 17 C 5.436372 3.613945 4.437418 12.071055 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824710 5.032819 4.720269 14.123172 3.861225 20 C 6.778790 4.599148 4.873441 13.423850 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414441 7.919995 7.772184 4.748264 23 C 7.356621 5.202485 4.986719 14.370199 4.327774 24 C 2.446590 6.672723 8.631298 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754730 4.038002 26 C 3.732185 7.880305 9.758238 4.832391 6.767385 27 C 2.822389 6.432217 8.561886 4.835151 5.497386 28 C 4.866614 8.728541 10.688964 3.509380 7.856292 29 C 4.206436 7.441884 9.605100 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929216 5.928088 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282493 7.045062 9.256717 2.813202 36 H 4.037639 5.454534 6.747545 11.012159 2.760224 37 H 3.260155 6.373505 7.828253 10.151658 3.496611 38 H 3.737463 1.954487 4.043848 9.561804 1.929021 39 H 5.191933 3.529782 4.784940 11.344978 2.702396 40 H 7.569076 5.850881 5.236983 14.979463 4.725561 41 H 7.516983 5.197802 5.490200 13.818167 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657719 7.743193 5.761916 44 H 7.130105 2.102444 2.147869 11.945233 4.873144 45 H 4.091339 8.317781 10.046625 5.636957 7.075445 46 H 2.442578 5.653320 7.839116 5.658782 4.695881 47 H 5.834822 9.696363 11.598085 3.486759 8.845923 48 H 4.840881 7.556611 9.770911 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857401 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798992 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151218 6.637890 8.276401 6.579995 4.721819 27 C 5.188900 5.691318 6.947884 5.362852 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549915 6.958977 8.211052 6.628839 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980396 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168285 5.049473 3.426655 5.672218 6.472997 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545711 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065644 6.081795 4.610910 3.695187 47 H 8.283088 8.673891 10.361679 8.624001 6.869062 48 H 7.013772 7.379134 8.447629 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106001 6.802415 4.128210 4.726019 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102870 7.257721 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622172 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753926 3.832462 4.316582 3.980426 4.803247 33 H 4.122447 4.470816 3.570089 5.448030 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579859 3.813005 4.066254 5.604466 4.979491 36 H 3.405855 2.965026 5.338906 4.190254 3.825058 37 H 4.581054 4.600169 4.332201 5.546785 5.559258 38 H 3.984456 2.885439 4.845003 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598911 7.064411 3.955763 5.098712 43 H 7.547695 8.272067 2.218151 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087230 4.657331 12.584794 12.469892 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910517 3.036307 11.050022 1.402751 9.138035 27 C 7.909294 3.766187 9.655550 1.402996 7.705315 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056411 4.950161 10.877014 2.424381 8.658305 30 C 10.014960 5.216380 12.062681 2.800119 9.744620 31 C 11.244029 6.622183 13.321774 4.229540 10.822227 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568850 3.887185 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371066 6.410206 37 H 6.875440 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577223 5.089497 5.509245 3.140626 39 H 4.578569 7.200832 3.377344 7.303192 4.142002 40 H 4.608506 8.508620 2.163202 9.947131 5.903385 41 H 5.545267 9.382659 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799568 8.189708 3.146438 43 H 7.554095 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473988 5.779869 8.548411 1.081036 45 H 9.104901 2.747009 11.315087 2.163252 9.557770 46 H 7.242831 4.021114 8.730739 2.146168 6.928784 47 H 10.834981 5.085873 13.139140 3.409993 10.907923 48 H 9.348604 5.891265 11.011172 3.410030 8.717573 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683120 4.819735 6.764279 6.054501 6.927088 34 H 6.965085 6.346864 8.177154 7.655800 8.485121 35 H 6.172733 4.650599 7.109580 5.830332 6.966608 36 H 7.656123 6.331360 8.708011 7.563904 8.671660 37 H 6.517113 5.586021 7.614800 6.830792 7.755654 38 H 6.852659 5.113927 7.689454 6.183326 7.402096 39 H 8.698083 6.868171 9.566556 7.931481 9.229649 40 H 11.132538 10.166396 12.354932 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227382 8.454270 10.345834 9.660456 10.545995 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726283 8.140561 10.438747 8.973586 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588695 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533273 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547380 3.469929 3.467150 39 H 10.368893 4.279432 4.505827 4.629358 3.472627 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856727 5.778098 6.575076 6.176300 5.531639 42 H 11.823681 4.719350 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216322 5.924738 44 H 11.079104 6.855833 4.775705 5.182992 7.043040 45 H 4.584757 6.848550 5.916259 7.000641 6.630346 46 H 4.602419 5.546945 4.307103 5.827722 3.809064 47 H 2.670549 8.961738 7.668965 9.029382 8.125001 48 H 2.672845 8.031246 6.531333 8.177531 6.058462 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810606 0.000000 39 H 3.081170 4.634549 2.417972 0.000000 40 H 5.014510 6.217109 6.009883 4.953523 0.000000 41 H 4.478887 6.250604 4.754095 2.505922 4.300761 42 H 6.201186 7.013105 4.499984 5.239777 4.198415 43 H 6.851317 5.681491 6.554665 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965638 6.714213 7.399035 9.219553 11.192504 46 H 5.501225 4.985444 4.180645 5.836433 9.387943 47 H 9.694046 8.522956 8.729784 10.630680 13.272386 48 H 7.810845 7.252996 6.257835 7.893429 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300124 2.293881 10.228304 0.000000 46 H 8.327660 7.851340 4.769598 7.336175 4.296035 47 H 13.103418 11.190451 4.728488 11.396054 2.463270 48 H 10.347335 10.043501 6.330153 8.910780 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834935636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291326944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 621. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000000192 -0.000000399 2 9 0.000000140 -0.000000046 0.000000133 3 9 -0.000000232 0.000000863 0.000000490 4 8 0.000000048 0.000000414 0.000000144 5 7 0.000000352 0.000000107 0.000000430 6 7 -0.000000030 -0.000000021 -0.000000369 7 7 -0.000000050 -0.000000082 0.000000588 8 7 -0.000000030 0.000000004 0.000000769 9 7 -0.000000074 -0.000000461 -0.000000628 10 6 -0.000000105 0.000000202 0.000000117 11 6 -0.000000043 -0.000000013 -0.000000207 12 6 0.000000165 -0.000000092 0.000000291 13 6 -0.000000172 0.000000299 0.000000313 14 6 -0.000000342 0.000000228 -0.000000409 15 6 -0.000000170 -0.000000567 -0.000000230 16 6 0.000000027 0.000000267 0.000000191 17 6 -0.000000171 0.000000611 0.000000299 18 6 0.000000177 -0.000000330 -0.000000244 19 6 -0.000000068 0.000000410 0.000000310 20 6 -0.000000227 0.000000810 0.000000366 21 6 0.000000569 0.000000053 0.000000952 22 6 0.000000154 -0.000000924 -0.000000587 23 6 -0.000000151 0.000000694 0.000000469 24 6 -0.000000067 -0.000000423 -0.000000511 25 6 0.000000785 0.000000546 0.000001225 26 6 -0.000000013 -0.000000721 -0.000000614 27 6 -0.000000034 -0.000000196 -0.000000295 28 6 0.000000075 -0.000000740 -0.000000547 29 6 -0.000000256 -0.000000200 -0.000000474 30 6 -0.000000155 -0.000000494 -0.000000510 31 6 0.000000185 -0.000000316 -0.000000654 32 1 -0.000000085 -0.000000060 -0.000000210 33 1 0.000000199 -0.000000211 0.000000230 34 1 0.000000251 -0.000000246 0.000000241 35 1 -0.000000329 0.000000310 -0.000000393 36 1 -0.000000347 0.000000391 -0.000000339 37 1 -0.000000345 0.000000130 -0.000000619 38 1 0.000000036 0.000000298 0.000000351 39 1 -0.000000261 0.000000690 0.000000270 40 1 -0.000000001 0.000000331 0.000000351 41 1 -0.000000312 0.000001032 0.000000438 42 1 0.000000364 -0.000000125 0.000000793 43 1 0.000000209 -0.000000920 -0.000000557 44 1 0.000000239 0.000000468 0.000001096 45 1 0.000000147 -0.000000927 -0.000000670 46 1 -0.000000119 0.000000018 -0.000000293 47 1 0.000000140 -0.000000899 -0.000000739 48 1 -0.000000134 0.000000030 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000069 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.59D-11 DEPred=-1.27D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.03062266D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 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0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11784 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.215500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671820 2.621714 2 9 0 -3.554163 -0.958761 1.771972 3 9 0 -6.963783 -0.889627 -1.441926 4 8 0 -0.771345 0.245910 -1.229453 5 7 0 -2.101967 1.983032 0.745690 6 7 0 1.547138 -1.082994 0.259979 7 7 0 -1.827006 2.687793 -0.372894 8 7 0 -3.686372 3.488527 0.624258 9 7 0 8.584635 0.992332 -1.721466 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290954 12 6 0 -1.349059 0.787617 1.042875 13 6 0 -2.971508 -0.419825 -0.464532 14 6 0 -0.803574 -2.548629 -0.906775 15 6 0 0.480110 -1.430928 0.907704 16 6 0 -3.931948 -0.771247 0.483801 17 6 0 -3.423574 -0.236802 -1.772292 18 6 0 2.643292 -0.980269 1.083773 19 6 0 -5.275575 -0.934682 0.187758 20 6 0 -4.761710 -0.391419 -2.121646 21 6 0 -3.218926 2.462679 1.314796 22 6 0 2.395880 -1.261422 2.404875 23 6 0 -5.668769 -0.737688 -1.129731 24 6 0 3.928008 -0.574165 0.501538 25 6 0 -2.805265 3.579432 -0.398401 26 6 0 5.127250 -0.656815 1.224516 27 6 0 3.959568 -0.086053 -0.813433 28 6 0 6.326047 -0.253815 0.657956 29 6 0 5.153736 0.318175 -1.390271 30 6 0 6.345015 0.238218 -0.655515 31 6 0 7.579640 0.653822 -1.243922 32 1 0 -1.545339 -2.022936 1.050779 33 1 0 -0.293426 1.048742 1.149652 34 1 0 -1.717345 0.385048 1.985319 35 1 0 -0.124132 -2.144610 -1.658506 36 1 0 -1.791737 -2.677210 -1.356478 37 1 0 -0.434535 -3.527917 -0.590866 38 1 0 -0.965734 1.199979 -1.302746 39 1 0 -2.690568 0.027763 -2.526460 40 1 0 -5.988683 -1.203344 0.958393 41 1 0 -5.104450 -0.247479 -3.140510 42 1 0 -3.640794 2.041834 2.216510 43 1 0 3.077529 -1.238496 3.243621 44 1 0 -2.874532 4.321609 -1.181353 45 1 0 5.129677 -1.052057 2.235686 46 1 0 3.029782 -0.028274 -1.369620 47 1 0 7.251806 -0.321730 1.220354 48 1 0 5.173422 0.698209 -2.406781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998683 3.437480 6.055995 2.947768 0.000000 6 N 2.562567 5.322107 8.681569 3.059372 4.790866 7 N 5.881574 4.569559 6.350373 2.794800 1.350378 8 N 7.089614 4.594899 5.846261 4.737953 2.188973 9 N 9.349289 12.781286 15.664393 9.398595 11.012348 10 C 3.820455 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366440 2.394038 3.813387 12 C 3.595795 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155612 6.402098 2.813291 4.995240 15 C 1.751119 4.152741 7.824660 2.990880 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749909 3.607567 18 C 2.538546 6.235586 9.933945 4.302822 5.604725 19 C 6.536340 2.339567 2.346901 4.867276 4.346968 20 C 7.380439 4.115860 2.357828 4.138261 4.575354 21 C 5.875431 3.468089 5.732488 4.168684 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788783 23 C 7.489449 3.597265 1.340750 4.996215 4.862263 24 C 3.978295 7.599000 11.068319 5.074720 6.554348 25 C 7.021849 5.085917 6.193117 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711008 27 C 4.964230 7.993878 10.970885 4.760757 6.591979 28 C 6.083331 9.967774 13.469719 7.361047 8.720241 29 C 6.283832 9.351890 12.177673 5.927704 7.744631 30 C 6.763163 10.262513 13.379633 7.139471 8.738379 31 C 8.188648 11.647215 14.626435 8.360955 9.972907 32 H 2.800028 2.384945 6.071038 3.308502 4.055945 33 H 3.263171 3.879401 7.413987 2.555990 2.075308 34 H 3.271465 2.285878 6.394991 3.353957 2.058681 35 H 4.393232 4.993950 6.957206 2.513475 5.170051 36 H 4.824479 3.980756 5.472917 3.098703 5.121836 37 H 3.893431 4.681415 7.093374 3.842265 5.910776 38 H 5.155361 4.562238 6.353142 0.976425 2.469877 39 H 6.418760 4.493945 4.503130 2.326635 3.857006 40 H 6.952593 2.578492 2.609745 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761446 5.393759 42 H 5.761691 3.034582 5.746292 4.830501 2.129496 43 H 2.451894 6.798775 11.086208 6.084873 6.591288 44 H 7.968116 6.088212 6.629241 4.586614 3.127186 45 H 4.444326 8.696712 12.641320 6.965197 7.983015 46 H 4.883528 7.354165 10.030878 3.813581 5.903790 47 H 6.790837 10.838776 14.473880 8.408016 9.645222 48 H 7.106839 9.817243 12.278595 6.077082 8.032442 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599965 10.634637 12.740135 0.000000 10 C 3.179291 2.946702 4.380056 10.275986 0.000000 11 C 2.480918 4.441429 5.821284 10.016627 1.556886 12 C 3.535543 2.417334 3.596274 10.313184 1.549554 13 C 4.624161 3.312940 4.119673 11.709761 1.531702 14 C 3.005868 5.362141 6.863079 10.066806 2.545156 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492510 4.138800 4.269158 12.831144 2.571200 17 C 5.436371 3.613945 4.437408 12.071057 2.543257 18 C 1.375043 5.963231 7.761827 6.860034 4.371308 19 C 6.824707 5.032821 4.720262 14.123171 3.861224 20 C 6.778788 4.599149 4.873430 13.423853 3.838360 21 C 6.033225 2.199185 1.322011 12.276191 3.504228 22 C 2.313608 6.414442 7.920000 7.772180 4.748266 23 C 7.356619 5.202487 4.986710 14.370200 4.327774 24 C 2.446590 6.672720 8.631299 5.392572 5.466035 25 C 6.412105 1.323881 1.352939 11.754719 4.038000 26 C 3.732180 7.880342 9.758284 4.832391 6.767395 27 C 2.822396 6.432164 8.561833 4.835151 5.497371 28 C 4.866610 8.728573 10.689003 3.509381 7.856301 29 C 4.206442 7.441835 9.605049 3.512157 6.788255 30 C 5.059976 8.535937 10.622197 2.592457 7.869071 31 C 6.455179 9.663370 11.766422 1.163035 9.183521 32 H 3.327502 4.929214 5.928083 10.926736 2.142094 33 H 2.953555 2.712287 4.211968 9.330941 2.162197 34 H 3.973511 3.297852 3.919329 10.965392 2.202718 35 H 2.756947 5.282490 7.045056 9.256726 2.813202 36 H 4.037640 5.454534 6.747539 11.012168 2.760225 37 H 3.260155 6.373503 7.828248 10.151667 3.496611 38 H 3.737458 1.954484 4.043844 9.561798 1.929022 39 H 5.191933 3.529780 4.784929 11.344981 2.702397 40 H 7.569073 5.850883 5.236978 14.979461 4.725560 41 H 7.516982 5.197803 5.490188 13.818172 4.710259 42 H 6.364526 3.226779 2.151805 12.886823 3.901782 43 H 3.356844 7.249096 8.657723 7.743184 5.761917 44 H 7.130100 2.102444 2.147869 11.945221 4.873142 45 H 4.091327 8.317848 10.046707 5.636959 7.075461 46 H 2.442593 5.653218 7.839016 5.658782 4.695852 47 H 5.834817 9.696416 11.598152 3.486760 8.845937 48 H 4.840891 7.556529 9.770825 3.491782 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502133 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394732 3.857398 4.481197 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447792 4.372078 2.449344 4.878692 5.821726 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525109 3.396476 5.990202 5.385978 22 C 3.912638 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070174 2.796202 5.196089 6.514632 24 C 4.919869 5.476764 6.968532 5.316928 3.575894 25 C 5.569038 3.462953 4.003257 6.466711 6.132153 26 C 6.151212 6.637918 8.276408 6.579972 4.721815 27 C 5.188907 5.691282 6.947873 5.362882 4.108239 28 C 7.339017 7.754998 9.366539 7.651538 5.968496 29 C 6.549922 6.958945 8.211043 6.628867 5.493891 30 C 7.514189 7.898427 9.341686 7.676716 6.294983 31 C 8.887423 9.217864 10.634232 8.980403 7.705778 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772950 3.728032 39 H 3.724200 3.888082 2.128570 3.580771 4.896372 40 H 5.168282 5.049473 3.426655 5.672214 6.472994 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959779 2.864005 3.700769 6.235149 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420090 4.445600 4.796293 7.180838 6.979216 45 H 6.339360 6.839679 8.562715 6.878826 4.850315 46 H 4.528534 5.065576 6.081775 4.610969 3.695196 47 H 8.283081 8.673928 10.361689 8.623972 6.869057 48 H 7.013784 7.379083 8.447615 6.965375 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105994 6.802417 4.128205 4.726012 22 C 6.631154 7.236339 1.373161 7.992096 8.513366 23 C 2.370898 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579968 4.102868 7.257720 5.179116 4.750254 26 C 9.090150 9.070494 2.508880 10.458052 10.443121 27 C 8.026726 7.446671 2.476205 9.327938 8.824135 28 C 10.272513 10.047959 3.777795 11.631092 11.431687 29 C 9.340698 8.603730 3.756219 10.622164 9.967673 30 C 10.389083 9.843686 4.267620 11.710035 11.220754 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753923 3.832462 4.316581 3.980423 4.803246 33 H 4.122446 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579855 3.813004 4.066254 5.604462 4.979489 36 H 3.405852 2.965027 5.338906 4.190251 3.825058 37 H 4.581052 4.600169 4.332199 5.546783 5.559258 38 H 3.984459 2.885444 4.845000 5.035188 4.196735 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598902 7.064414 3.955754 5.098703 43 H 7.547695 8.272068 2.218149 8.899716 9.537154 44 H 5.461506 4.629229 7.980419 5.938692 5.163160 45 H 9.233688 9.480855 2.741197 10.605520 10.828772 46 H 7.242435 6.469269 2.659850 8.498587 7.836120 47 H 11.216993 11.087239 4.657330 12.584802 12.469899 48 H 9.665533 8.670937 4.626316 10.889422 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807848 2.538194 9.735806 0.000000 25 C 2.086456 7.638333 5.231828 7.962364 0.000000 26 C 8.910558 3.036310 11.050025 1.402751 9.138077 27 C 7.909246 3.766180 9.655545 1.402996 7.705258 28 C 9.945717 4.417375 12.136950 2.424392 9.959444 29 C 9.056366 4.950155 10.877010 2.424381 8.658250 30 C 10.014955 5.216375 12.062681 2.800118 9.744611 31 C 11.244023 6.622179 13.321775 4.229539 10.822216 32 H 4.794928 4.236353 4.838302 5.688421 5.922336 33 H 3.253467 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296459 4.862257 5.744740 4.853033 6.445231 36 H 5.965822 5.804168 4.341030 6.371067 6.410205 37 H 6.875436 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577221 5.089502 5.509241 3.140624 39 H 4.578562 7.200834 3.377343 7.303194 4.141998 40 H 4.608503 8.508619 2.163202 9.947128 5.903388 41 H 5.545260 9.382661 2.145225 9.744565 5.239338 42 H 1.080819 6.883924 4.799558 8.189710 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431134 44 H 3.131292 8.473990 5.779871 8.548408 1.081036 45 H 9.104975 2.747017 11.315091 2.163251 9.557845 46 H 7.242741 4.021106 8.730728 2.146168 6.928679 47 H 10.835040 5.085875 13.139147 3.409993 10.907984 48 H 9.348529 5.891258 11.011165 3.410030 8.717482 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428317 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813216 6.126238 8.077302 7.504474 8.383433 33 H 5.683155 4.819690 6.764306 6.054462 6.927083 34 H 6.965111 6.346832 8.177174 7.655771 8.485117 35 H 6.172711 4.650635 7.109564 5.830364 6.966615 36 H 7.656102 6.331389 8.707996 7.563932 8.671666 37 H 6.517077 5.586063 7.614773 6.830831 7.755659 38 H 6.852677 5.113893 7.689469 6.183296 7.402090 39 H 8.698089 6.868167 9.566563 7.931479 9.229653 40 H 11.132542 10.166386 12.354936 11.488462 12.522097 41 H 11.131428 9.359368 12.045108 10.421789 11.726097 42 H 9.227424 8.454227 10.345869 9.660415 10.545991 43 H 2.935386 4.308805 4.267098 5.311009 5.297208 44 H 9.726326 8.140502 10.438784 8.973528 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409801 2.157474 48 H 3.876150 2.151108 3.409913 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588694 1.779431 0.000000 35 H 8.206778 3.061839 4.255809 4.713274 0.000000 36 H 9.946414 2.506726 4.733745 4.533273 1.776454 37 H 9.063136 2.488745 4.898481 4.857326 1.774752 38 H 8.563011 4.032642 2.547376 3.469928 3.467151 39 H 10.368897 4.279434 4.505828 4.629359 3.472628 40 H 13.870785 4.519245 6.127351 4.671392 6.490540 41 H 12.856731 5.778098 6.575076 6.176301 5.531637 42 H 11.823676 4.719345 3.650930 2.549127 6.701416 43 H 6.632339 5.176370 4.580339 5.216324 5.924738 44 H 11.079093 6.855831 4.775704 5.182992 7.043037 45 H 4.584759 6.848536 5.916322 7.000689 6.630302 46 H 4.602419 5.546958 4.307018 5.827663 3.809135 47 H 2.670549 8.961731 7.669010 9.029417 8.124973 48 H 2.672845 8.031257 6.531271 8.177485 6.058515 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964563 4.810607 0.000000 39 H 3.081174 4.634551 2.417978 0.000000 40 H 5.014506 6.217106 6.009886 4.953523 0.000000 41 H 4.478887 6.250605 4.754102 2.505921 4.300761 42 H 6.201180 7.013101 4.499981 5.239769 4.198407 43 H 6.851318 5.681490 6.554661 8.256403 9.349851 44 H 7.084248 8.241196 3.660986 4.503362 6.693396 45 H 7.965596 6.714144 7.399067 9.219559 11.192511 46 H 5.501280 4.985525 4.180577 5.836423 9.387926 47 H 9.694019 8.522910 8.729810 10.630689 13.272393 48 H 7.810891 7.253059 6.257787 7.893425 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006738 0.000000 43 H 10.425163 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300198 2.293906 10.228382 0.000000 46 H 8.327655 7.851258 4.769581 7.336065 4.296034 47 H 13.103423 11.190509 4.728494 11.396118 2.463272 48 H 10.347335 10.043433 6.330136 8.910682 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841670232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8298060729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000160 -0.000001104 -0.000000344 2 9 0.000000035 -0.000000035 0.000000228 3 9 -0.000000145 0.000000885 0.000000531 4 8 -0.000000237 0.000000123 0.000000118 5 7 0.000000131 -0.000000108 0.000000787 6 7 -0.000000048 -0.000000409 -0.000000297 7 7 0.000000531 0.000000613 0.000000839 8 7 0.000000914 0.000000425 0.000001319 9 7 -0.000000063 -0.000000389 -0.000000578 10 6 0.000000117 0.000000037 0.000000085 11 6 -0.000000213 0.000000096 -0.000000217 12 6 0.000000210 -0.000000081 0.000000297 13 6 0.000000057 0.000000395 0.000000043 14 6 -0.000000216 0.000000214 -0.000000399 15 6 0.000000176 0.000000206 -0.000000384 16 6 -0.000000087 0.000000209 0.000000288 17 6 -0.000000186 0.000000639 0.000000300 18 6 -0.000000183 -0.000000610 -0.000000708 19 6 -0.000000012 0.000000417 0.000000388 20 6 -0.000000222 0.000000803 0.000000438 21 6 0.000000092 -0.000000007 0.000000573 22 6 0.000000105 -0.000000335 -0.000000308 23 6 -0.000000197 0.000000701 0.000000288 24 6 0.000000084 -0.000000489 -0.000000419 25 6 -0.000000399 0.000000057 0.000000627 26 6 0.000000128 -0.000000656 -0.000000599 27 6 -0.000000148 -0.000000242 -0.000000453 28 6 0.000000021 -0.000000678 -0.000000621 29 6 0.000000002 -0.000000190 -0.000000379 30 6 0.000000048 -0.000000391 -0.000000539 31 6 -0.000000156 -0.000000562 -0.000000607 32 1 -0.000000035 -0.000000094 -0.000000250 33 1 0.000000240 -0.000000209 0.000000255 34 1 0.000000208 -0.000000240 0.000000258 35 1 -0.000000344 0.000000318 -0.000000365 36 1 -0.000000355 0.000000422 -0.000000305 37 1 -0.000000367 0.000000151 -0.000000605 38 1 -0.000000073 0.000000336 0.000000314 39 1 -0.000000174 0.000000719 0.000000280 40 1 -0.000000015 0.000000326 0.000000345 41 1 -0.000000308 0.000001029 0.000000464 42 1 0.000000440 -0.000000103 0.000000687 43 1 0.000000209 -0.000000872 -0.000000449 44 1 0.000000335 0.000000445 0.000001124 45 1 0.000000124 -0.000000827 -0.000000692 46 1 -0.000000107 -0.000000055 -0.000000255 47 1 0.000000083 -0.000000847 -0.000000752 48 1 -0.000000160 -0.000000034 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000087 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.55D-12 DEPred=-3.22D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.61412258D-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: 0.46296 0.53704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 -0.00000 0.00000 -0.00000 2.00145 A46 2.07233 0.00000 -0.00000 0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 -0.00000 0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 0.00000 2.14054 A56 2.21419 -0.00000 -0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 -0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 -0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 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0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 -0.00000 -0.00000 -0.00001 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 -0.00000 0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 -0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 -0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.264550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621707 2 9 0 -3.554165 -0.958766 1.771969 3 9 0 -6.963783 -0.889619 -1.441930 4 8 0 -0.771347 0.245914 -1.229452 5 7 0 -2.101968 1.983029 0.745699 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827007 2.687795 -0.372882 8 7 0 -3.686370 3.488529 0.624277 9 7 0 8.584635 0.992328 -1.721469 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349059 0.787613 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906784 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236795 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761710 -0.391410 -2.121647 21 6 0 -3.218925 2.462676 1.314809 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737682 -1.129735 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579435 -0.398385 26 6 0 5.127244 -0.656773 1.224530 27 6 0 3.959574 -0.086095 -0.813449 28 6 0 6.326040 -0.253775 0.657969 29 6 0 5.153742 0.318132 -1.390288 30 6 0 6.345015 0.238216 -0.655518 31 6 0 7.579641 0.653818 -1.243926 32 1 0 -1.545339 -2.022940 1.050772 33 1 0 -0.293426 1.048738 1.149657 34 1 0 -1.717345 0.385040 1.985321 35 1 0 -0.124130 -2.144604 -1.658513 36 1 0 -1.791735 -2.677204 -1.356489 37 1 0 -0.434535 -3.527915 -0.590878 38 1 0 -0.965736 1.199983 -1.302742 39 1 0 -2.690566 0.027771 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104449 -0.247467 -3.140511 42 1 0 -3.640791 2.041829 2.216522 43 1 0 3.077527 -1.238508 3.243619 44 1 0 -2.874534 4.321614 -1.181334 45 1 0 5.129667 -1.051979 2.235714 46 1 0 3.029794 -0.028346 -1.369646 47 1 0 7.251795 -0.321656 1.220379 48 1 0 5.173433 0.698132 -2.406810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790867 7 N 5.881579 4.569559 6.350371 2.794802 1.350379 8 N 7.089617 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781289 15.664391 9.398596 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468089 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085916 6.193116 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452150 7.710988 27 C 4.964232 7.993886 10.970887 4.760767 6.592003 28 C 6.083332 9.967771 13.469717 7.361043 8.720224 29 C 6.283834 9.351898 12.177674 5.927711 7.744653 30 C 6.763164 10.262516 13.379632 7.139472 8.738381 31 C 8.188650 11.647218 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170052 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034584 5.746298 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088211 6.629240 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965189 7.982979 46 H 4.883530 7.354178 10.030881 3.813599 5.903837 47 H 6.790837 10.838770 14.473877 8.408008 9.645194 48 H 7.106842 9.817253 12.278597 6.077094 8.032479 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634641 12.740137 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119678 11.709761 1.531702 14 C 3.005868 5.362143 6.863082 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269162 12.831145 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824708 5.032820 4.720266 14.123171 3.861225 20 C 6.778789 4.599148 4.873437 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414441 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754724 4.038001 26 C 3.732183 7.880322 9.758259 4.832391 6.767390 27 C 2.822392 6.432192 8.561860 4.835151 5.497378 28 C 4.866612 8.728555 10.688981 3.509380 7.856296 29 C 4.206438 7.441860 9.605075 3.512157 6.788262 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330944 2.162198 34 H 3.973511 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282492 7.045060 9.256722 2.813202 36 H 4.037640 5.454534 6.747543 11.012163 2.760225 37 H 3.260155 6.373504 7.828251 10.151663 3.496611 38 H 3.737461 1.954486 4.043847 9.561801 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236980 14.979462 4.725561 41 H 7.516982 5.197803 5.490195 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886825 3.901785 43 H 3.356844 7.249096 8.657721 7.743189 5.761917 44 H 7.130102 2.102444 2.147869 11.945226 4.873143 45 H 4.091334 8.317812 10.046663 5.636958 7.075452 46 H 2.442585 5.653272 7.839068 5.658782 4.695867 47 H 5.834820 9.696387 11.598115 3.486759 8.845929 48 H 4.840886 7.556572 9.770870 3.491782 7.107901 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003258 6.466712 6.132155 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188903 5.691301 6.947878 5.362866 4.108236 28 C 7.339019 7.754985 9.366536 7.651547 5.968498 29 C 6.549918 6.958961 8.211047 6.628852 5.493888 30 C 7.514188 7.898428 9.341686 7.676713 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700774 6.235152 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979218 45 H 6.339367 6.839652 8.562709 6.878850 4.850320 46 H 4.528527 5.065612 6.081785 4.610938 3.695191 47 H 8.283085 8.673908 10.361684 8.623988 6.869059 48 H 7.013778 7.379109 8.447622 6.965350 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.105998 6.802416 4.128208 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070490 2.508880 10.458050 10.443118 27 C 8.026732 7.446674 2.476205 9.327942 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431684 29 C 9.340703 8.603732 3.756219 10.622168 9.967674 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570089 5.448030 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598908 7.064412 3.955759 5.098709 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233683 9.480851 2.741199 10.605516 10.828771 46 H 7.242446 6.469275 2.659850 8.498595 7.836124 47 H 11.216988 11.087234 4.657331 12.584798 12.469895 48 H 9.665540 8.670941 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962364 0.000000 26 C 8.910536 3.036308 11.050023 1.402751 9.138054 27 C 7.909271 3.766184 9.655547 1.402996 7.705287 28 C 9.945698 4.417375 12.136948 2.424393 9.959425 29 C 9.056389 4.950158 10.877012 2.424381 8.658278 30 C 10.014957 5.216378 12.062681 2.800118 9.744615 31 C 11.244025 6.622181 13.321774 4.229539 10.822221 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296462 4.862257 5.744742 4.853032 6.445233 36 H 5.965825 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142001 40 H 4.608505 8.508620 2.163202 9.947129 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799564 8.189708 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779870 8.548409 1.081036 45 H 9.104935 2.747013 11.315089 2.163252 9.557805 46 H 7.242788 4.021111 8.730734 2.146168 6.928734 47 H 10.835007 5.085874 13.139143 3.409993 10.907951 48 H 9.348568 5.891262 11.011168 3.410030 8.717529 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813220 6.126234 8.077304 7.504470 8.383432 33 H 5.683136 4.819713 6.764291 6.054481 6.927085 34 H 6.965097 6.346848 8.177163 7.655785 8.485118 35 H 6.172723 4.650616 7.109573 5.830347 6.966611 36 H 7.656114 6.331374 8.708004 7.563917 8.671663 37 H 6.517097 5.586041 7.614788 6.830811 7.755657 38 H 6.852668 5.113911 7.689461 6.183311 7.402093 39 H 8.698085 6.868168 9.566559 7.931480 9.229650 40 H 11.132540 10.166391 12.354934 11.488466 12.522098 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227401 8.454249 10.345849 9.660436 10.545992 43 H 2.935383 4.308812 4.267098 5.311016 5.297213 44 H 9.726303 8.140532 10.438763 8.973558 10.097064 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206773 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898481 4.857326 1.774752 38 H 8.563014 4.032642 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823677 4.719347 3.650929 2.549126 6.701419 43 H 6.632344 5.176369 4.580338 5.216323 5.924738 44 H 11.079097 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848544 5.916288 7.000663 6.630325 46 H 4.602419 5.546951 4.307062 5.827694 3.809098 47 H 2.670549 8.961735 7.668985 9.029398 8.124988 48 H 2.672845 8.031251 6.531303 8.177509 6.058487 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250604 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239774 4.198412 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503365 6.693394 45 H 7.965619 6.714181 7.399050 9.219555 11.192507 46 H 5.501251 4.985482 4.180613 5.836427 9.387935 47 H 9.694034 8.522935 8.729796 10.630684 13.272389 48 H 7.810866 7.253026 6.257812 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300158 2.293892 10.228340 0.000000 46 H 8.327657 7.851301 4.769590 7.336123 4.296035 47 H 13.103420 11.190477 4.728491 11.396083 2.463271 48 H 10.347334 10.043468 6.330145 8.910733 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837861616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294252571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000545 -0.000000407 2 9 0.000000093 -0.000000036 0.000000136 3 9 -0.000000190 0.000000873 0.000000506 4 8 -0.000000070 0.000000297 0.000000112 5 7 0.000000332 0.000000016 0.000000526 6 7 0.000000029 -0.000000148 -0.000000334 7 7 0.000000155 0.000000208 0.000000687 8 7 0.000000349 0.000000209 0.000000941 9 7 -0.000000004 -0.000000412 -0.000000643 10 6 0.000000009 0.000000142 0.000000135 11 6 -0.000000100 0.000000033 -0.000000203 12 6 0.000000199 -0.000000087 0.000000316 13 6 -0.000000070 0.000000331 0.000000225 14 6 -0.000000303 0.000000213 -0.000000397 15 6 -0.000000119 -0.000000292 -0.000000241 16 6 -0.000000045 0.000000222 0.000000293 17 6 -0.000000196 0.000000628 0.000000254 18 6 0.000000097 -0.000000442 -0.000000379 19 6 -0.000000035 0.000000419 0.000000325 20 6 -0.000000242 0.000000804 0.000000394 21 6 0.000000345 0.000000027 0.000000826 22 6 0.000000140 -0.000000682 -0.000000538 23 6 -0.000000163 0.000000698 0.000000409 24 6 -0.000000062 -0.000000444 -0.000000516 25 6 0.000000322 0.000000322 0.000001017 26 6 0.000000033 -0.000000702 -0.000000619 27 6 -0.000000026 -0.000000201 -0.000000343 28 6 0.000000090 -0.000000685 -0.000000653 29 6 -0.000000117 -0.000000202 -0.000000390 30 6 -0.000000027 -0.000000430 -0.000000577 31 6 -0.000000162 -0.000000481 -0.000000524 32 1 -0.000000069 -0.000000071 -0.000000232 33 1 0.000000189 -0.000000211 0.000000235 34 1 0.000000232 -0.000000243 0.000000242 35 1 -0.000000322 0.000000323 -0.000000397 36 1 -0.000000359 0.000000403 -0.000000332 37 1 -0.000000352 0.000000133 -0.000000613 38 1 -0.000000009 0.000000322 0.000000337 39 1 -0.000000218 0.000000703 0.000000268 40 1 -0.000000000 0.000000331 0.000000345 41 1 -0.000000305 0.000001031 0.000000449 42 1 0.000000385 -0.000000128 0.000000773 43 1 0.000000203 -0.000000904 -0.000000522 44 1 0.000000278 0.000000455 0.000001111 45 1 0.000000139 -0.000000893 -0.000000665 46 1 -0.000000104 -0.000000012 -0.000000275 47 1 0.000000097 -0.000000882 -0.000000740 48 1 -0.000000151 -0.000000009 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001111 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -5.37D-11 DEPred=-3.26D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.76480101D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.158470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621709 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963784 -0.889620 -1.441926 4 8 0 -0.771347 0.245911 -1.229454 5 7 0 -2.101966 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827005 2.687794 -0.372888 8 7 0 -3.686369 3.488529 0.624268 9 7 0 8.584634 0.992334 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349058 0.787615 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906781 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423574 -0.236798 -1.772291 18 6 0 2.643292 -0.980272 1.083772 19 6 0 -5.275576 -0.934680 0.187758 20 6 0 -4.761711 -0.391414 -2.121646 21 6 0 -3.218924 2.462678 1.314803 22 6 0 2.395879 -1.261429 2.404873 23 6 0 -5.668770 -0.737684 -1.129732 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805265 3.579433 -0.398393 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959571 -0.086079 -0.813442 28 6 0 6.326042 -0.253789 0.657965 29 6 0 5.153739 0.318150 -1.390281 30 6 0 6.345014 0.238218 -0.655516 31 6 0 7.579639 0.653823 -1.243923 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149653 34 1 0 -1.717344 0.385044 1.985319 35 1 0 -0.124131 -2.144607 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434536 -3.527917 -0.590874 38 1 0 -0.965735 1.199980 -1.302745 39 1 0 -2.690568 0.027767 -2.526460 40 1 0 -5.988684 -1.203342 0.958392 41 1 0 -5.104451 -0.247472 -3.140509 42 1 0 -3.640790 2.041832 2.216517 43 1 0 3.077528 -1.238508 3.243619 44 1 0 -2.874531 4.321612 -1.181344 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029789 -0.028318 -1.369636 47 1 0 7.251798 -0.321683 1.220370 48 1 0 5.173428 0.698164 -2.406797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681570 3.059373 4.790865 7 N 5.881580 4.569559 6.350372 2.794801 1.350379 8 N 7.089619 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781287 15.664392 9.398595 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152742 7.824660 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875436 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074721 6.554346 25 C 7.021855 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452153 7.710994 27 C 4.964232 7.993882 10.970886 4.760763 6.591991 28 C 6.083331 9.967772 13.469718 7.361045 8.720228 29 C 6.283833 9.351894 12.177673 5.927708 7.744641 30 C 6.763164 10.262514 13.379632 7.139472 8.738377 31 C 8.188649 11.647215 14.626434 8.360955 9.972906 32 H 2.800027 2.384948 6.071038 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075309 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170051 36 H 4.824478 3.980759 5.472919 3.098701 5.121837 37 H 3.893428 4.681417 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034583 5.746295 4.830502 2.129497 43 H 2.451894 6.798775 11.086207 6.084876 6.591289 44 H 7.968122 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965193 7.982991 46 H 4.883529 7.354173 10.030880 3.813592 5.903817 47 H 6.790837 10.838771 14.473878 8.408012 9.645202 48 H 7.106841 9.817248 12.278596 6.077089 8.032461 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634636 12.740132 0.000000 10 C 3.179291 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313182 1.549554 13 C 4.624162 3.312941 4.119676 11.709760 1.531703 14 C 3.005869 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831144 2.571201 17 C 5.436372 3.613946 4.437412 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824708 5.032821 4.720265 14.123170 3.861224 20 C 6.778789 4.599149 4.873434 13.423852 3.838359 21 C 6.033224 2.199185 1.322011 12.276189 3.504230 22 C 2.313607 6.414443 7.920000 7.772181 4.748266 23 C 7.356620 5.202487 4.986713 14.370199 4.327774 24 C 2.446590 6.672719 8.631297 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754718 4.038000 26 C 3.732182 7.880328 9.758267 4.832391 6.767391 27 C 2.822393 6.432179 8.561847 4.835151 5.497375 28 C 4.866611 8.728559 10.688987 3.509380 7.856297 29 C 4.206439 7.441847 9.605062 3.512157 6.788258 30 C 5.059976 8.535936 10.622194 2.592457 7.869070 31 C 6.455178 9.663369 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330939 2.162197 34 H 3.973510 3.297852 3.919329 10.965391 2.202718 35 H 2.756947 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260156 6.373504 7.828250 10.151666 3.496611 38 H 3.737460 1.954485 4.043845 9.561799 1.929021 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979460 4.725561 41 H 7.516983 5.197804 5.490193 13.818170 4.710258 42 H 6.364526 3.226779 2.151805 12.886820 3.901784 43 H 3.356844 7.249098 8.657723 7.743187 5.761917 44 H 7.130101 2.102444 2.147869 11.945220 4.873142 45 H 4.091332 8.317825 10.046678 5.636958 7.075455 46 H 2.442588 5.653249 7.839046 5.658782 4.695860 47 H 5.834818 9.696396 11.598127 3.486759 8.845932 48 H 4.840887 7.556552 9.770849 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144155 4.781258 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691292 6.947876 5.362873 4.108237 28 C 7.339019 7.754988 9.366537 7.651545 5.968497 29 C 6.549919 6.958953 8.211045 6.628858 5.493889 30 C 7.514188 7.898425 9.341686 7.676715 6.294983 31 C 8.887422 9.217863 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065596 6.081781 4.610950 3.695193 47 H 8.283084 8.673914 10.361685 8.623982 6.869058 48 H 7.013780 7.379097 8.447619 6.965360 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802415 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579967 4.102868 7.257720 5.179115 4.750254 26 C 9.090147 9.070492 2.508880 10.458050 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389082 9.843686 4.267621 11.710035 11.220754 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984458 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598905 7.064412 3.955757 5.098706 43 H 7.547695 8.272068 2.218150 8.899716 9.537154 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605517 10.828772 46 H 7.242442 6.469273 2.659850 8.498591 7.836123 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962363 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138061 27 C 7.909259 3.766182 9.655546 1.402996 7.705274 28 C 9.945703 4.417375 12.136949 2.424393 9.959430 29 C 9.056377 4.950157 10.877011 2.424381 8.658265 30 C 10.014953 5.216377 12.062681 2.800118 9.744611 31 C 11.244021 6.622180 13.321774 4.229539 10.822216 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568848 3.887184 34 H 2.649698 4.450337 5.155369 5.915377 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578564 7.200834 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947128 5.903386 41 H 5.545262 9.382661 2.145225 9.744565 5.239338 42 H 1.080819 6.883923 4.799561 8.189707 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548407 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242768 4.021109 8.730732 2.146168 6.928711 47 H 10.835017 5.085874 13.139144 3.409993 10.907961 48 H 9.348550 5.891260 11.011167 3.410030 8.717507 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683142 4.819702 6.764294 6.054471 6.927081 34 H 6.965101 6.346840 8.177165 7.655777 8.485115 35 H 6.172719 4.650624 7.109570 5.830354 6.966613 36 H 7.656110 6.331380 8.708001 7.563923 8.671665 37 H 6.517090 5.586051 7.614784 6.830820 7.755660 38 H 6.852672 5.113903 7.689464 6.183304 7.402091 39 H 8.698087 6.868168 9.566561 7.931480 9.229651 40 H 11.132540 10.166389 12.354934 11.488464 12.522097 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227408 8.454238 10.345854 9.660425 10.545989 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726310 8.140518 10.438769 8.973543 10.097060 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238344 3.318474 0.000000 34 H 9.845514 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898481 4.857327 1.774752 38 H 8.563012 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856730 5.778097 6.575076 6.176300 5.531639 42 H 11.823673 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580340 5.216323 5.924737 44 H 11.079092 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916300 7.000672 6.630317 46 H 4.602419 5.546953 4.307043 5.827680 3.809112 47 H 2.670549 8.961733 7.668993 9.029403 8.124983 48 H 2.672845 8.031253 6.531288 8.177497 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201183 7.013102 4.499982 5.239771 4.198409 43 H 6.851317 5.681489 6.554665 8.256403 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693395 45 H 7.965611 6.714168 7.399057 9.219557 11.192508 46 H 5.501262 4.985499 4.180599 5.836426 9.387931 47 H 9.694029 8.522927 8.729801 10.630686 13.272390 48 H 7.810876 7.253040 6.257801 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425163 7.546613 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327657 7.851282 4.769587 7.336099 4.296034 47 H 13.103422 11.190487 4.728492 11.396094 2.463271 48 H 10.347335 10.043451 6.330142 8.910710 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839223249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295614081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2233 2103. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000113 -0.000000636 -0.000000386 2 9 0.000000082 -0.000000039 0.000000156 3 9 -0.000000196 0.000000874 0.000000508 4 8 -0.000000091 0.000000270 0.000000132 5 7 0.000000250 0.000000007 0.000000595 6 7 -0.000000066 -0.000000203 -0.000000352 7 7 0.000000225 0.000000248 0.000000712 8 7 0.000000444 0.000000209 0.000001025 9 7 -0.000000039 -0.000000416 -0.000000615 10 6 0.000000014 0.000000112 0.000000099 11 6 -0.000000126 0.000000045 -0.000000201 12 6 0.000000194 -0.000000082 0.000000305 13 6 -0.000000073 0.000000341 0.000000175 14 6 -0.000000280 0.000000212 -0.000000404 15 6 -0.000000005 -0.000000197 -0.000000300 16 6 -0.000000024 0.000000235 0.000000259 17 6 -0.000000177 0.000000627 0.000000302 18 6 -0.000000012 -0.000000467 -0.000000465 19 6 -0.000000028 0.000000414 0.000000353 20 6 -0.000000221 0.000000809 0.000000401 21 6 0.000000330 0.000000016 0.000000788 22 6 0.000000127 -0.000000652 -0.000000421 23 6 -0.000000174 0.000000698 0.000000375 24 6 -0.000000001 -0.000000449 -0.000000477 25 6 0.000000199 0.000000320 0.000000943 26 6 0.000000133 -0.000000676 -0.000000585 27 6 -0.000000059 -0.000000201 -0.000000438 28 6 0.000000067 -0.000000642 -0.000000727 29 6 0.000000017 -0.000000207 -0.000000361 30 6 0.000000042 -0.000000412 -0.000000573 31 6 -0.000000248 -0.000000527 -0.000000505 32 1 -0.000000056 -0.000000070 -0.000000235 33 1 0.000000213 -0.000000210 0.000000243 34 1 0.000000228 -0.000000244 0.000000245 35 1 -0.000000335 0.000000316 -0.000000381 36 1 -0.000000348 0.000000409 -0.000000322 37 1 -0.000000358 0.000000143 -0.000000613 38 1 -0.000000018 0.000000321 0.000000330 39 1 -0.000000220 0.000000703 0.000000279 40 1 -0.000000011 0.000000327 0.000000348 41 1 -0.000000309 0.000001032 0.000000451 42 1 0.000000405 -0.000000114 0.000000736 43 1 0.000000212 -0.000000899 -0.000000496 44 1 0.000000289 0.000000460 0.000001106 45 1 0.000000122 -0.000000867 -0.000000668 46 1 -0.000000125 -0.000000036 -0.000000275 47 1 0.000000062 -0.000000866 -0.000000738 48 1 -0.000000169 -0.000000035 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000029 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 7.28D-11 DEPred=-1.16D-12 R=-6.28D+01 Trust test=-6.28D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.56343549D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 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-0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.415076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621703 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441932 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745705 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827007 2.687796 -0.372874 8 7 0 -3.686367 3.488529 0.624290 9 7 0 8.584635 0.992325 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787610 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931949 -0.771250 0.483797 17 6 0 -3.423574 -0.236789 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187752 20 6 0 -4.761710 -0.391403 -2.121648 21 6 0 -3.218923 2.462674 1.314819 22 6 0 2.395878 -1.261435 2.404870 23 6 0 -5.668770 -0.737678 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579437 -0.398373 26 6 0 5.127239 -0.656740 1.224542 27 6 0 3.959579 -0.086127 -0.813461 28 6 0 6.326035 -0.253743 0.657980 29 6 0 5.153747 0.318099 -1.390301 30 6 0 6.345015 0.238214 -0.655519 31 6 0 7.579640 0.653815 -1.243928 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149660 34 1 0 -1.717345 0.385034 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356497 37 1 0 -0.434536 -3.527914 -0.590888 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690567 0.027780 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104450 -0.247456 -3.140511 42 1 0 -3.640788 2.041825 2.216531 43 1 0 3.077525 -1.238520 3.243617 44 1 0 -2.874532 4.321619 -1.181320 45 1 0 5.129658 -1.051917 2.235737 46 1 0 3.029802 -0.028403 -1.369667 47 1 0 7.251785 -0.321598 1.220400 48 1 0 5.173441 0.698073 -2.406832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059374 4.790866 7 N 5.881579 4.569560 6.350371 2.794802 1.350379 8 N 7.089617 4.594903 5.846269 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398596 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302824 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554346 25 C 7.021854 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452146 7.710971 27 C 4.964234 7.993891 10.970889 4.760773 6.592020 28 C 6.083332 9.967767 13.469715 7.361038 8.720209 29 C 6.283835 9.351902 12.177675 5.927716 7.744669 30 C 6.763165 10.262516 13.379632 7.139472 8.738381 31 C 8.188651 11.647217 14.626433 8.360955 9.972911 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394990 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170052 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893428 4.681416 7.093376 3.842265 5.910776 38 H 5.155366 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761693 3.034588 5.746301 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084876 6.591287 44 H 7.968120 6.088213 6.629240 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965182 7.982950 46 H 4.883532 7.354188 10.030885 3.813613 5.903872 47 H 6.790837 10.838763 14.473875 8.408002 9.645170 48 H 7.106843 9.817260 12.278599 6.077102 8.032506 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634642 12.740138 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119681 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269165 12.831145 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824709 5.032820 4.720269 14.123170 3.861225 20 C 6.778790 4.599147 4.873439 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276194 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356620 5.202485 4.986718 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754725 4.038002 26 C 3.732185 7.880304 9.758238 4.832391 6.767385 27 C 2.822389 6.432211 8.561880 4.835151 5.497384 28 C 4.866613 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441878 9.605093 3.512157 6.788266 30 C 5.059975 8.535941 10.622198 2.592457 7.869071 31 C 6.455177 9.663375 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928087 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330945 2.162198 34 H 3.973510 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454533 6.747545 11.012160 2.760224 37 H 3.260157 6.373504 7.828252 10.151661 3.496611 38 H 3.737461 1.954486 4.043848 9.561801 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850882 5.236984 14.979461 4.725561 41 H 7.516984 5.197802 5.490198 13.818168 4.710258 42 H 6.364526 3.226779 2.151805 12.886825 3.901786 43 H 3.356844 7.249097 8.657719 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945228 4.873144 45 H 4.091339 8.317782 10.046627 5.636957 7.075445 46 H 2.442579 5.653311 7.839107 5.658782 4.695878 47 H 5.834822 9.696363 11.598086 3.486759 8.845923 48 H 4.840882 7.556603 9.770903 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637890 8.276401 6.579994 4.721819 27 C 5.188900 5.691314 6.947882 5.362854 4.108235 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958973 8.211050 6.628841 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700776 6.235154 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339373 6.839630 8.562704 6.878869 4.850325 46 H 4.528521 5.065638 6.081793 4.610914 3.695187 47 H 8.283088 8.673891 10.361679 8.624000 6.869061 48 H 7.013773 7.379129 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128211 4.726018 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257718 5.179116 4.750255 26 C 9.090143 9.070489 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327945 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031869 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598910 7.064409 3.955763 5.098712 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461507 4.629231 7.980418 5.938692 5.163161 45 H 9.233678 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836128 47 H 11.216982 11.087231 4.657331 12.584794 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638331 5.231829 7.962363 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138034 27 C 7.909288 3.766186 9.655550 1.402996 7.705308 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056405 4.950161 10.877013 2.424381 8.658298 30 C 10.014957 5.216379 12.062681 2.800119 9.744615 31 C 11.244025 6.622182 13.321774 4.229539 10.822222 32 H 4.794932 4.236353 4.838303 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568847 3.887185 34 H 2.649698 4.450335 5.155368 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445235 36 H 5.965827 5.804168 4.341033 6.371067 6.410206 37 H 6.875439 4.703481 5.955920 5.380502 7.494788 38 H 3.677341 5.577222 5.089498 5.509243 3.140626 39 H 4.578568 7.200833 3.377344 7.303193 4.142001 40 H 4.608508 8.508619 2.163202 9.947129 5.903387 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799568 8.189706 3.146438 43 H 7.554095 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473988 5.779871 8.548407 1.081036 45 H 9.104902 2.747009 11.315087 2.163252 9.557771 46 H 7.242823 4.021114 8.730738 2.146167 6.928775 47 H 10.834981 5.085873 13.139140 3.409993 10.907922 48 H 9.348597 5.891265 11.011171 3.410030 8.717564 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077306 7.504468 8.383432 33 H 5.683120 4.819730 6.764278 6.054496 6.927085 34 H 6.965085 6.346861 8.177153 7.655796 8.485119 35 H 6.172732 4.650602 7.109579 5.830334 6.966608 36 H 7.656122 6.331362 8.708011 7.563906 8.671661 37 H 6.517113 5.586025 7.614800 6.830796 7.755656 38 H 6.852658 5.113923 7.689452 6.183322 7.402093 39 H 8.698084 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166394 12.354931 11.488469 12.522098 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227382 8.454265 10.345833 9.660451 10.545992 43 H 2.935381 4.308818 4.267098 5.311022 5.297216 44 H 9.726282 8.140554 10.438745 8.973579 10.097065 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488743 4.898481 4.857326 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870785 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778098 6.575076 6.176300 5.531641 42 H 11.823677 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580338 5.216322 5.924737 44 H 11.079098 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848550 5.916260 7.000642 6.630344 46 H 4.602418 5.546945 4.307096 5.827717 3.809069 47 H 2.670549 8.961738 7.668965 9.029382 8.124999 48 H 2.672844 8.031246 6.531327 8.177527 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239776 4.198416 43 H 6.851317 5.681490 6.554665 8.256402 9.349850 44 H 7.084250 8.241199 3.660988 4.503365 6.693395 45 H 7.965637 6.714210 7.399035 9.219554 11.192503 46 H 5.501229 4.985450 4.180639 5.836433 9.387941 47 H 9.694045 8.522955 8.729783 10.630681 13.272385 48 H 7.810848 7.253001 6.257830 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588277 9.300125 2.293882 10.228305 0.000000 46 H 8.327660 7.851333 4.769597 7.336166 4.296035 47 H 13.103419 11.190451 4.728489 11.396053 2.463270 48 H 10.347335 10.043494 6.330153 8.910771 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836767945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293159165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1529 431. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000496 -0.000000331 2 9 0.000000117 -0.000000040 0.000000201 3 9 -0.000000226 0.000000865 0.000000492 4 8 -0.000000089 0.000000317 0.000000146 5 7 0.000000182 0.000000084 0.000000625 6 7 -0.000000148 -0.000000224 -0.000000348 7 7 0.000000237 0.000000152 0.000000667 8 7 0.000000321 0.000000111 0.000001077 9 7 -0.000000140 -0.000000491 -0.000000597 10 6 -0.000000073 0.000000173 0.000000089 11 6 -0.000000068 -0.000000067 -0.000000217 12 6 0.000000162 -0.000000104 0.000000261 13 6 -0.000000086 0.000000331 0.000000248 14 6 -0.000000327 0.000000268 -0.000000390 15 6 0.000000053 -0.000000215 -0.000000373 16 6 0.000000053 0.000000265 0.000000161 17 6 -0.000000162 0.000000614 0.000000314 18 6 -0.000000041 -0.000000431 -0.000000416 19 6 -0.000000097 0.000000408 0.000000318 20 6 -0.000000202 0.000000811 0.000000368 21 6 0.000000379 0.000000030 0.000000774 22 6 0.000000129 -0.000000739 -0.000000406 23 6 -0.000000147 0.000000703 0.000000444 24 6 0.000000094 -0.000000457 -0.000000411 25 6 0.000000370 0.000000327 0.000000957 26 6 0.000000114 -0.000000695 -0.000000597 27 6 -0.000000114 -0.000000177 -0.000000399 28 6 0.000000004 -0.000000715 -0.000000633 29 6 -0.000000089 -0.000000181 -0.000000460 30 6 -0.000000038 -0.000000486 -0.000000502 31 6 0.000000091 -0.000000331 -0.000000614 32 1 -0.000000079 -0.000000089 -0.000000211 33 1 0.000000219 -0.000000192 0.000000235 34 1 0.000000238 -0.000000230 0.000000252 35 1 -0.000000339 0.000000307 -0.000000378 36 1 -0.000000345 0.000000394 -0.000000333 37 1 -0.000000348 0.000000136 -0.000000628 38 1 0.000000015 0.000000314 0.000000329 39 1 -0.000000244 0.000000702 0.000000271 40 1 0.000000000 0.000000330 0.000000360 41 1 -0.000000308 0.000001031 0.000000446 42 1 0.000000415 -0.000000103 0.000000717 43 1 0.000000221 -0.000000898 -0.000000524 44 1 0.000000264 0.000000476 0.000001097 45 1 0.000000123 -0.000000905 -0.000000686 46 1 -0.000000145 -0.000000004 -0.000000294 47 1 0.000000097 -0.000000890 -0.000000735 48 1 -0.000000162 0.000000011 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000026 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -3.64D-11 DEPred=-9.42D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.21580237D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 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0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 -0.00000 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D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95724 0.00000 0.00000 0.00004 0.00004 -2.95721 D90 0.18734 0.00000 0.00000 0.00004 0.00004 0.18738 D91 0.20193 0.00000 0.00000 0.00004 0.00004 0.20197 D92 -2.93667 0.00000 0.00000 0.00004 0.00004 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.955515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671832 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889620 -1.441929 4 8 0 -0.771346 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827007 2.687795 -0.372885 8 7 0 -3.686370 3.488528 0.624274 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218925 2.462677 1.314807 22 6 0 2.395879 -1.261428 2.404873 23 6 0 -5.668769 -0.737683 -1.129734 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398388 26 6 0 5.127245 -0.656782 1.224527 27 6 0 3.959573 -0.086087 -0.813446 28 6 0 6.326042 -0.253783 0.657967 29 6 0 5.153741 0.318141 -1.390285 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653819 -1.243925 32 1 0 -1.545339 -2.022939 1.050773 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690567 0.027769 -2.526460 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104449 -0.247470 -3.140511 42 1 0 -3.640791 2.041830 2.216520 43 1 0 3.077528 -1.238507 3.243619 44 1 0 -2.874534 4.321613 -1.181338 45 1 0 5.129669 -1.051995 2.235708 46 1 0 3.029791 -0.028332 -1.369641 47 1 0 7.251797 -0.321671 1.220374 48 1 0 5.173431 0.698148 -2.406804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790867 7 N 5.881578 4.569558 6.350371 2.794802 1.350379 8 N 7.089617 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302823 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468088 5.732490 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703894 12.383746 6.452151 7.710992 27 C 4.964232 7.993885 10.970887 4.760765 6.591998 28 C 6.083331 9.967772 13.469717 7.361044 8.720227 29 C 6.283834 9.351896 12.177674 5.927710 7.744649 30 C 6.763164 10.262515 13.379632 7.139472 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075309 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170052 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034582 5.746297 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088210 6.629239 4.586616 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982986 46 H 4.883530 7.354176 10.030881 3.813596 5.903828 47 H 6.790837 10.838771 14.473877 8.408010 9.645199 48 H 7.106841 9.817251 12.278597 6.077092 8.032472 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831145 2.571201 17 C 5.436371 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032819 4.720265 14.123171 3.861224 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276193 3.504230 22 C 2.313608 6.414442 7.919998 7.772181 4.748265 23 C 7.356619 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754723 4.038001 26 C 3.732182 7.880327 9.758264 4.832391 6.767391 27 C 2.822393 6.432186 8.561855 4.835151 5.497377 28 C 4.866612 8.728559 10.688986 3.509380 7.856297 29 C 4.206439 7.441855 9.605070 3.512157 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663374 11.766424 1.163035 9.183521 32 H 3.327502 4.929214 5.928085 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330943 2.162198 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737460 1.954486 4.043846 9.561800 1.929021 39 H 5.191932 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236979 14.979461 4.725561 41 H 7.516982 5.197803 5.490194 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945226 4.873143 45 H 4.091333 8.317820 10.046672 5.636958 7.075454 46 H 2.442587 5.653261 7.839058 5.658782 4.695864 47 H 5.834819 9.696393 11.598123 3.486759 8.845931 48 H 4.840887 7.556564 9.770861 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637906 8.276405 6.579982 4.721817 27 C 5.188904 5.691297 6.947877 5.362870 4.108237 28 C 7.339019 7.754988 9.366536 7.651546 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998277 42 H 4.959781 2.864006 3.700773 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339365 6.839658 8.562710 6.878845 4.850319 46 H 4.528529 5.065604 6.081783 4.610944 3.695192 47 H 8.283084 8.673912 10.361685 8.623984 6.869059 48 H 7.013779 7.379104 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802416 4.128207 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066253 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598907 7.064412 3.955758 5.098708 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836123 47 H 11.216989 11.087235 4.657331 12.584799 12.469896 48 H 9.665539 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910540 3.036309 11.050023 1.402751 9.138059 27 C 7.909266 3.766183 9.655547 1.402996 7.705282 28 C 9.945702 4.417375 12.136948 2.424392 9.959429 29 C 9.056384 4.950157 10.877011 2.424381 8.658273 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244024 6.622180 13.321774 4.229539 10.822220 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142001 40 H 4.608504 8.508620 2.163202 9.947129 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799563 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548409 1.081036 45 H 9.104943 2.747013 11.315089 2.163251 9.557813 46 H 7.242779 4.021110 8.730733 2.146168 6.928724 47 H 10.835014 5.085874 13.139144 3.409993 10.907957 48 H 9.348560 5.891261 11.011168 3.410030 8.717520 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683140 4.819709 6.764294 6.054477 6.927084 34 H 6.965099 6.346845 8.177165 7.655782 8.485118 35 H 6.172720 4.650620 7.109571 5.830351 6.966612 36 H 7.656111 6.331377 8.708002 7.563920 8.671664 37 H 6.517093 5.586046 7.614785 6.830815 7.755658 38 H 6.852670 5.113907 7.689462 6.183308 7.402093 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227405 8.454244 10.345853 9.660431 10.545992 43 H 2.935384 4.308811 4.267098 5.311015 5.297211 44 H 9.726308 8.140527 10.438768 8.973553 10.097064 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713274 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857326 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531638 42 H 11.823677 4.719347 3.650929 2.549126 6.701419 43 H 6.632342 5.176370 4.580339 5.216323 5.924738 44 H 11.079097 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848542 5.916295 7.000668 6.630320 46 H 4.602419 5.546952 4.307053 5.827688 3.809105 47 H 2.670549 8.961734 7.668990 9.029401 8.124985 48 H 2.672845 8.031252 6.531296 8.177504 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499983 5.239773 4.198411 43 H 6.851317 5.681490 6.554664 8.256402 9.349852 44 H 7.084249 8.241197 3.660988 4.503365 6.693393 45 H 7.965614 6.714173 7.399053 9.219556 11.192508 46 H 5.501257 4.985491 4.180606 5.836426 9.387933 47 H 9.694031 8.522930 8.729799 10.630685 13.272390 48 H 7.810872 7.253033 6.257807 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300165 2.293895 10.228349 0.000000 46 H 8.327657 7.851292 4.769588 7.336112 4.296035 47 H 13.103420 11.190483 4.728491 11.396091 2.463271 48 H 10.347334 10.043461 6.330144 8.910724 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838772894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295163754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2450 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000064 -0.000000685 -0.000000359 2 9 0.000000094 -0.000000045 0.000000190 3 9 -0.000000127 0.000000884 0.000000525 4 8 -0.000000059 0.000000202 0.000000121 5 7 0.000000287 -0.000000145 0.000000770 6 7 -0.000000039 -0.000000218 -0.000000266 7 7 0.000000353 0.000000386 0.000000488 8 7 0.000000626 0.000000117 0.000000997 9 7 -0.000000061 -0.000000411 -0.000000604 10 6 0.000000049 0.000000098 0.000000096 11 6 -0.000000113 0.000000044 -0.000000207 12 6 0.000000214 -0.000000197 0.000000253 13 6 0.000000022 0.000000376 0.000000245 14 6 -0.000000261 0.000000220 -0.000000391 15 6 0.000000014 -0.000000160 -0.000000359 16 6 -0.000000143 0.000000210 0.000000311 17 6 -0.000000251 0.000000638 0.000000178 18 6 0.000000024 -0.000000463 -0.000000574 19 6 -0.000000048 0.000000424 0.000000300 20 6 -0.000000275 0.000000796 0.000000426 21 6 0.000000093 0.000000269 0.000000700 22 6 0.000000149 -0.000000612 -0.000000439 23 6 -0.000000179 0.000000690 0.000000391 24 6 -0.000000022 -0.000000442 -0.000000505 25 6 -0.000000028 0.000000332 0.000001076 26 6 -0.000000024 -0.000000702 -0.000000574 27 6 -0.000000081 -0.000000245 -0.000000345 28 6 0.000000081 -0.000000683 -0.000000578 29 6 -0.000000144 -0.000000221 -0.000000409 30 6 -0.000000073 -0.000000408 -0.000000596 31 6 0.000000029 -0.000000460 -0.000000641 32 1 -0.000000076 -0.000000072 -0.000000224 33 1 0.000000260 -0.000000188 0.000000242 34 1 0.000000211 -0.000000252 0.000000277 35 1 -0.000000336 0.000000315 -0.000000381 36 1 -0.000000366 0.000000407 -0.000000326 37 1 -0.000000361 0.000000148 -0.000000614 38 1 -0.000000050 0.000000378 0.000000347 39 1 -0.000000190 0.000000713 0.000000262 40 1 0.000000013 0.000000333 0.000000338 41 1 -0.000000297 0.000001032 0.000000460 42 1 0.000000429 -0.000000140 0.000000746 43 1 0.000000223 -0.000000892 -0.000000484 44 1 0.000000321 0.000000413 0.000001130 45 1 0.000000141 -0.000000865 -0.000000655 46 1 -0.000000093 -0.000000035 -0.000000269 47 1 0.000000144 -0.000000861 -0.000000713 48 1 -0.000000145 -0.000000020 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001130 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -3.18D-12 DEPred=-6.96D-12 R= 4.58D-01 Trust test= 4.58D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.96596089D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 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2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.402922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671846 2.621701 2 9 0 -3.554165 -0.958775 1.771965 3 9 0 -6.963784 -0.889608 -1.441933 4 8 0 -0.771347 0.245919 -1.229451 5 7 0 -2.101967 1.983026 0.745709 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827008 2.687797 -0.372870 8 7 0 -3.686368 3.488528 0.624298 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600218 0.290941 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906796 15 6 0 0.480110 -1.430936 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423574 -0.236786 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761710 -0.391398 -2.121648 21 6 0 -3.218923 2.462671 1.314824 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668770 -0.737675 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398366 26 6 0 5.127236 -0.656723 1.224548 27 6 0 3.959582 -0.086145 -0.813468 28 6 0 6.326033 -0.253726 0.657986 29 6 0 5.153750 0.318080 -1.390308 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293425 1.048731 1.149662 34 1 0 -1.717344 0.385030 1.985322 35 1 0 -0.124128 -2.144598 -1.658522 36 1 0 -1.791734 -2.677197 -1.356502 37 1 0 -0.434536 -3.527913 -0.590894 38 1 0 -0.965737 1.199988 -1.302737 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104450 -0.247449 -3.140511 42 1 0 -3.640787 2.041820 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874534 4.321621 -1.181312 45 1 0 5.129654 -1.051885 2.235749 46 1 0 3.029807 -0.028433 -1.369679 47 1 0 7.251781 -0.321568 1.220411 48 1 0 5.173446 0.698041 -2.406844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266599 6.299273 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790866 7 N 5.881578 4.569559 6.350368 2.794803 1.350379 8 N 7.089614 4.594901 5.846267 4.737958 2.188973 9 N 9.349293 12.781290 15.664391 9.398596 11.012355 10 C 3.820456 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402102 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619404 3.615024 2.749907 3.607567 18 C 2.538547 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732492 4.168688 1.342215 22 C 1.714180 5.991258 10.126173 5.050911 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554346 25 C 7.021852 5.085917 6.193114 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452143 7.710962 27 C 4.964235 7.993894 10.970890 4.760777 6.592031 28 C 6.083332 9.967766 13.469715 7.361036 8.720203 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139473 8.738383 31 C 8.188652 11.647219 14.626433 8.360956 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993954 6.957212 2.513476 5.170053 36 H 4.824478 3.980759 5.472921 3.098699 5.121837 37 H 3.893429 4.681416 7.093377 3.842265 5.910776 38 H 5.155365 4.562238 6.353137 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200172 2.598972 4.761443 5.393758 42 H 5.761690 3.034587 5.746301 4.830505 2.129496 43 H 2.451892 6.798773 11.086206 6.084875 6.591285 44 H 7.968119 6.088211 6.629237 4.586618 3.127186 45 H 4.444326 8.696693 12.641317 6.965178 7.982934 46 H 4.883533 7.354193 10.030887 3.813621 5.903892 47 H 6.790837 10.838760 14.473874 8.407999 9.645159 48 H 7.106844 9.817265 12.278601 6.077108 8.032523 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634646 12.740141 0.000000 10 C 3.179292 2.946703 4.380061 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313188 1.549554 13 C 4.624163 3.312940 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436373 3.613944 4.437417 12.071055 2.543257 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824709 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873439 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276197 3.504232 22 C 2.313607 6.414439 7.919992 7.772185 4.748263 23 C 7.356621 5.202483 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412108 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880296 9.758228 4.832391 6.767382 27 C 2.822387 6.432224 8.561892 4.835151 5.497387 28 C 4.866614 8.728533 10.688955 3.509380 7.856290 29 C 4.206435 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535944 10.622200 2.592457 7.869071 31 C 6.455177 9.663379 11.766428 1.163035 9.183521 32 H 3.327502 4.929215 5.928087 10.926734 2.142093 33 H 2.953555 2.712289 4.211967 9.330947 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282494 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737462 1.954486 4.043848 9.561803 1.929021 39 H 5.191934 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516984 5.197800 5.490197 13.818168 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901787 43 H 3.356844 7.249095 8.657716 7.743195 5.761915 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091341 8.317767 10.046609 5.636957 7.075441 46 H 2.442575 5.653335 7.839130 5.658782 4.695884 47 H 5.834823 9.696351 11.598072 3.486759 8.845920 48 H 4.840880 7.556623 9.770923 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857401 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151219 6.637883 8.276399 6.579999 4.721820 27 C 5.188899 5.691322 6.947885 5.362848 4.108234 28 C 7.339022 7.754969 9.366531 7.651559 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168285 5.049473 3.426655 5.672218 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339376 6.839618 8.562702 6.878879 4.850327 46 H 4.528518 5.065653 6.081797 4.610901 3.695186 47 H 8.283090 8.673882 10.361676 8.624006 6.869062 48 H 7.013771 7.379140 8.447631 6.965322 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802412 4.128210 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257718 5.179114 4.750253 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026738 7.446679 2.476205 9.327947 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603736 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579859 3.813008 4.066254 5.604467 4.979494 36 H 3.405855 2.965027 5.338907 4.190255 3.825060 37 H 4.581053 4.600170 4.332203 5.546785 5.559260 38 H 3.984457 2.885440 4.845001 5.035184 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598911 7.064408 3.955763 5.098712 43 H 7.547693 8.272067 2.218151 8.899715 9.537152 44 H 5.461505 4.629230 7.980418 5.938690 5.163159 45 H 9.233675 9.480848 2.741201 10.605510 10.828769 46 H 7.242458 6.469284 2.659850 8.498604 7.836131 47 H 11.216980 11.087229 4.657332 12.584792 12.469892 48 H 9.665550 8.670946 4.626316 10.889435 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231826 7.962364 0.000000 26 C 8.910507 3.036307 11.050021 1.402751 9.138025 27 C 7.909299 3.766188 9.655551 1.402996 7.705322 28 C 9.945673 4.417375 12.136945 2.424393 9.959400 29 C 9.056416 4.950162 10.877015 2.424381 8.658311 30 C 10.014958 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622184 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760952 6.105836 4.568847 3.887185 34 H 2.649698 4.450332 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744745 4.853031 6.445236 36 H 5.965827 5.804169 4.341034 6.371067 6.410206 37 H 6.875439 4.703483 5.955920 5.380503 7.494789 38 H 3.677342 5.577221 5.089497 5.509243 3.140627 39 H 4.578568 7.200832 3.377344 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947130 5.903385 41 H 5.545266 9.382660 2.145224 9.744565 5.239338 42 H 1.080819 6.883914 4.799568 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779868 8.548408 1.081036 45 H 9.104885 2.747007 11.315086 2.163252 9.557754 46 H 7.242843 4.021116 8.730741 2.146167 6.928800 47 H 10.834968 5.085872 13.139139 3.409993 10.907909 48 H 9.348615 5.891267 11.011173 3.410030 8.717586 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383432 33 H 5.683111 4.819740 6.764271 6.054504 6.927086 34 H 6.965078 6.346867 8.177148 7.655802 8.485120 35 H 6.172738 4.650595 7.109584 5.830327 6.966607 36 H 7.656127 6.331356 8.708014 7.563900 8.671660 37 H 6.517121 5.586016 7.614807 6.830788 7.755656 38 H 6.852654 5.113931 7.689449 6.183328 7.402094 39 H 8.698083 6.868173 9.566556 7.931483 9.229650 40 H 11.132536 10.166396 12.354930 11.488471 12.522099 41 H 11.131426 9.359371 12.045105 10.421790 11.726095 42 H 9.227372 8.454275 10.345825 9.660460 10.545993 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726273 8.140568 10.438738 8.973593 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318474 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505827 4.629358 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490545 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823679 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176369 4.580335 5.216319 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848553 5.916245 7.000630 6.630354 46 H 4.602419 5.546943 4.307114 5.827730 3.809054 47 H 2.670549 8.961740 7.668954 9.029373 8.125006 48 H 2.672845 8.031244 6.531340 8.177536 6.058455 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417973 0.000000 40 H 5.014511 6.217109 6.009883 4.953523 0.000000 41 H 4.478889 6.250607 4.754096 2.505922 4.300761 42 H 6.201187 7.013104 4.499984 5.239776 4.198415 43 H 6.851318 5.681491 6.554664 8.256402 9.349849 44 H 7.084250 8.241199 3.660989 4.503365 6.693393 45 H 7.965646 6.714226 7.399027 9.219553 11.192501 46 H 5.501217 4.985433 4.180654 5.836436 9.387945 47 H 9.694052 8.522965 8.729777 10.630680 13.272383 48 H 7.810838 7.252987 6.257841 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300108 2.293877 10.228288 0.000000 46 H 8.327662 7.851351 4.769600 7.336191 4.296035 47 H 13.103418 11.190438 4.728487 11.396040 2.463270 48 H 10.347336 10.043510 6.330156 8.910794 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836545059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292936309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000165 -0.000000430 -0.000000360 2 9 0.000000109 -0.000000028 0.000000154 3 9 -0.000000296 0.000000854 0.000000470 4 8 -0.000000098 0.000000383 0.000000132 5 7 0.000000225 0.000000180 0.000000479 6 7 -0.000000042 -0.000000182 -0.000000383 7 7 0.000000102 0.000000045 0.000000861 8 7 0.000000139 0.000000252 0.000001042 9 7 -0.000000092 -0.000000478 -0.000000621 10 6 -0.000000127 0.000000222 0.000000138 11 6 -0.000000058 -0.000000091 -0.000000217 12 6 0.000000136 -0.000000002 0.000000295 13 6 -0.000000153 0.000000282 0.000000230 14 6 -0.000000358 0.000000268 -0.000000382 15 6 -0.000000105 -0.000000287 -0.000000288 16 6 0.000000145 0.000000269 0.000000139 17 6 -0.000000110 0.000000609 0.000000384 18 6 0.000000051 -0.000000421 -0.000000240 19 6 -0.000000092 0.000000405 0.000000334 20 6 -0.000000174 0.000000819 0.000000341 21 6 0.000000588 -0.000000178 0.000000813 22 6 0.000000125 -0.000000752 -0.000000530 23 6 -0.000000117 0.000000710 0.000000472 24 6 0.000000035 -0.000000470 -0.000000409 25 6 0.000000580 0.000000265 0.000000887 26 6 0.000000141 -0.000000678 -0.000000659 27 6 -0.000000068 -0.000000173 -0.000000350 28 6 -0.000000003 -0.000000723 -0.000000640 29 6 -0.000000110 -0.000000174 -0.000000479 30 6 -0.000000067 -0.000000522 -0.000000424 31 6 0.000000030 -0.000000343 -0.000000587 32 1 -0.000000065 -0.000000091 -0.000000215 33 1 0.000000162 -0.000000212 0.000000233 34 1 0.000000255 -0.000000216 0.000000224 35 1 -0.000000324 0.000000315 -0.000000399 36 1 -0.000000342 0.000000392 -0.000000337 37 1 -0.000000338 0.000000118 -0.000000630 38 1 0.000000043 0.000000280 0.000000304 39 1 -0.000000265 0.000000696 0.000000279 40 1 -0.000000010 0.000000326 0.000000372 41 1 -0.000000313 0.000001032 0.000000435 42 1 0.000000376 -0.000000107 0.000000761 43 1 0.000000189 -0.000000904 -0.000000568 44 1 0.000000235 0.000000518 0.000001076 45 1 0.000000131 -0.000000911 -0.000000694 46 1 -0.000000147 0.000000010 -0.000000316 47 1 0.000000062 -0.000000891 -0.000000763 48 1 -0.000000153 0.000000017 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001076 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000049 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.73D-12 DEPred=-1.40D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.49174233D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.704139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671828 2.621710 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101969 1.983030 0.745697 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827009 2.687795 -0.372885 8 7 0 -3.686373 3.488528 0.624272 9 7 0 8.584636 0.992326 -1.721469 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548626 -0.906782 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934682 0.187755 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462676 1.314806 22 6 0 2.395880 -1.261424 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398389 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959573 -0.086082 -0.813444 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153741 0.318145 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579642 0.653817 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527914 -0.590875 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104449 -0.247472 -3.140511 42 1 0 -3.640793 2.041830 2.216519 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874536 4.321612 -1.181340 45 1 0 5.129670 -1.052005 2.235704 46 1 0 3.029791 -0.028322 -1.369638 47 1 0 7.251799 -0.321682 1.220371 48 1 0 5.173430 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569558 6.350371 2.794801 1.350379 8 N 7.089615 4.594898 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664393 9.398597 11.012353 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554350 25 C 7.021851 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710997 27 C 4.964232 7.993884 10.970887 4.760765 6.591997 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351896 12.177674 5.927710 7.744648 30 C 6.763164 10.262516 13.379633 7.139473 8.738383 31 C 8.188649 11.647218 14.626435 8.360957 9.972912 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980758 5.472917 3.098702 5.121836 37 H 3.893431 4.681417 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591288 44 H 7.968118 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982992 46 H 4.883529 7.354175 10.030881 3.813594 5.903824 47 H 6.790836 10.838772 14.473878 8.408012 9.645205 48 H 7.106841 9.817251 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634643 12.740140 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269160 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123172 3.861224 20 C 6.778789 4.599148 4.873435 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276196 3.504230 22 C 2.313608 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672723 8.631301 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754726 4.038000 26 C 3.732182 7.880331 9.758269 4.832391 6.767392 27 C 2.822394 6.432185 8.561854 4.835151 5.497377 28 C 4.866611 8.728564 10.688991 3.509380 7.856298 29 C 4.206440 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455178 9.663376 11.766428 1.163035 9.183522 32 H 3.327502 4.929214 5.928085 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330945 2.162198 34 H 3.973512 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373503 7.828250 10.151662 3.496611 38 H 3.737461 1.954485 4.043846 9.561802 1.929022 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886828 3.901784 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945229 4.873142 45 H 4.091332 8.317826 10.046679 5.636958 7.075455 46 H 2.442588 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696399 11.598130 3.486759 8.845933 48 H 4.840887 7.556561 9.770859 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362871 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211047 6.628856 5.493889 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887423 9.217867 10.634233 8.980400 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065602 6.081782 4.610948 3.695193 47 H 8.283083 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379103 8.447621 6.965358 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750254 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431686 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697012 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579856 3.813003 4.066254 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190252 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984458 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064413 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909265 3.766182 9.655547 1.402996 7.705280 28 C 9.945707 4.417375 12.136949 2.424392 9.959434 29 C 9.056384 4.950157 10.877012 2.424381 8.658273 30 C 10.014959 5.216377 12.062682 2.800118 9.744617 31 C 11.244028 6.622180 13.321775 4.229539 10.822223 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296461 4.862258 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410205 37 H 6.875438 4.703480 5.955918 5.380499 7.494787 38 H 3.677340 5.577222 5.089500 5.509244 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189711 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779870 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242775 4.021109 8.730733 2.146168 6.928719 47 H 10.835021 5.085874 13.139145 3.409993 10.907965 48 H 9.348559 5.891260 11.011168 3.410030 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819708 6.764298 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655782 8.485119 35 H 6.172719 4.650622 7.109569 5.830352 6.966612 36 H 7.656109 6.331379 8.708001 7.563921 8.671664 37 H 6.517089 5.586047 7.614781 6.830816 7.755656 38 H 6.852672 5.113907 7.689465 6.183308 7.402094 39 H 8.698086 6.868168 9.566561 7.931480 9.229652 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454244 10.345858 9.660432 10.545995 43 H 2.935384 4.308809 4.267097 5.311014 5.297211 44 H 9.726313 8.140525 10.438773 8.973552 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488745 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823680 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079100 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916301 7.000673 6.630317 46 H 4.602419 5.546954 4.307050 5.827685 3.809109 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672845 8.031253 6.531295 8.177503 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499983 5.239772 4.198410 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714167 7.399056 9.219556 11.192509 46 H 5.501260 4.985495 4.180603 5.836426 9.387933 47 H 9.694028 8.522925 8.729802 10.630686 13.272391 48 H 7.810874 7.253035 6.257806 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300172 2.293897 10.228356 0.000000 46 H 8.327657 7.851289 4.769587 7.336107 4.296035 47 H 13.103421 11.190490 4.728492 11.396098 2.463271 48 H 10.347335 10.043459 6.330142 8.910721 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838749761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295140551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1529 431. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000730 -0.000000402 2 9 0.000000077 -0.000000043 0.000000161 3 9 -0.000000172 0.000000880 0.000000518 4 8 -0.000000098 0.000000231 0.000000150 5 7 0.000000211 0.000000000 0.000000619 6 7 -0.000000149 -0.000000246 -0.000000326 7 7 0.000000285 0.000000349 0.000000681 8 7 0.000000485 0.000000218 0.000001101 9 7 -0.000000074 -0.000000403 -0.000000587 10 6 0.000000019 0.000000082 0.000000095 11 6 -0.000000145 0.000000095 -0.000000200 12 6 0.000000193 -0.000000130 0.000000282 13 6 -0.000000033 0.000000373 0.000000165 14 6 -0.000000242 0.000000205 -0.000000414 15 6 0.000000068 -0.000000139 -0.000000342 16 6 -0.000000066 0.000000238 0.000000278 17 6 -0.000000181 0.000000633 0.000000294 18 6 -0.000000003 -0.000000489 -0.000000581 19 6 -0.000000017 0.000000413 0.000000367 20 6 -0.000000240 0.000000805 0.000000405 21 6 0.000000271 0.000000033 0.000000771 22 6 0.000000106 -0.000000605 -0.000000326 23 6 -0.000000183 0.000000687 0.000000361 24 6 0.000000040 -0.000000435 -0.000000511 25 6 0.000000146 0.000000265 0.000000885 26 6 0.000000024 -0.000000701 -0.000000542 27 6 -0.000000090 -0.000000232 -0.000000425 28 6 0.000000083 -0.000000661 -0.000000633 29 6 -0.000000048 -0.000000212 -0.000000376 30 6 0.000000005 -0.000000368 -0.000000639 31 6 -0.000000097 -0.000000526 -0.000000601 32 1 -0.000000048 -0.000000067 -0.000000243 33 1 0.000000240 -0.000000209 0.000000247 34 1 0.000000229 -0.000000251 0.000000249 35 1 -0.000000350 0.000000304 -0.000000362 36 1 -0.000000345 0.000000411 -0.000000312 37 1 -0.000000365 0.000000157 -0.000000612 38 1 -0.000000040 0.000000323 0.000000349 39 1 -0.000000209 0.000000707 0.000000272 40 1 -0.000000005 0.000000330 0.000000337 41 1 -0.000000312 0.000001031 0.000000452 42 1 0.000000412 -0.000000099 0.000000719 43 1 0.000000228 -0.000000886 -0.000000473 44 1 0.000000294 0.000000450 0.000001118 45 1 0.000000130 -0.000000860 -0.000000666 46 1 -0.000000106 -0.000000037 -0.000000253 47 1 0.000000131 -0.000000867 -0.000000719 48 1 -0.000000159 -0.000000026 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000037 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.46D-12 DEPred=-1.70D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.67636074D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12467 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 -0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 -0.00000 0.00000 0.00000 0.00000 -2.23421 D66 0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 -0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01385 D69 -0.00313 -0.00000 0.00000 -0.00000 -0.00000 -0.00313 D70 3.13009 -0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13257 D74 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D79 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D81 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D82 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D83 3.13545 0.00000 0.00000 -0.00000 -0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00005 -0.00005 -2.95725 D90 0.18738 -0.00000 0.00000 -0.00005 -0.00005 0.18733 D91 0.20198 -0.00000 0.00000 -0.00005 -0.00005 0.20193 D92 -2.93662 -0.00000 0.00000 -0.00005 -0.00005 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.300277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621702 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963783 -0.889611 -1.441934 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101968 1.983027 0.745708 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827009 2.687797 -0.372871 8 7 0 -3.686369 3.488528 0.624295 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391401 -2.121649 21 6 0 -3.218924 2.462672 1.314822 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398368 26 6 0 5.127238 -0.656732 1.224545 27 6 0 3.959581 -0.086137 -0.813465 28 6 0 6.326034 -0.253735 0.657983 29 6 0 5.153749 0.318088 -1.390305 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545338 -2.022944 1.050764 33 1 0 -0.293426 1.048733 1.149662 34 1 0 -1.717346 0.385032 1.985323 35 1 0 -0.124129 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356499 37 1 0 -0.434535 -3.527912 -0.590891 38 1 0 -0.965737 1.199988 -1.302737 39 1 0 -2.690566 0.027782 -2.526458 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104448 -0.247453 -3.140512 42 1 0 -3.640789 2.041822 2.216534 43 1 0 3.077524 -1.238518 3.243617 44 1 0 -2.874535 4.321620 -1.181315 45 1 0 5.129656 -1.051901 2.235742 46 1 0 3.029805 -0.028418 -1.369673 47 1 0 7.251784 -0.321583 1.220405 48 1 0 5.173444 0.698056 -2.406839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790867 7 N 5.881578 4.569559 6.350369 2.794803 1.350379 8 N 7.089615 4.594901 5.846268 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152744 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536342 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554347 25 C 7.021853 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452144 7.710968 27 C 4.964234 7.993893 10.970889 4.760775 6.592028 28 C 6.083332 9.967768 13.469715 7.361038 8.720208 29 C 6.283836 9.351904 12.177676 5.927718 7.744676 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562237 6.353137 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393758 42 H 5.761692 3.034587 5.746301 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591285 44 H 7.968119 6.088211 6.629238 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982943 46 H 4.883532 7.354191 10.030886 3.813618 5.903884 47 H 6.790837 10.838763 14.473874 8.408000 9.645166 48 H 7.106844 9.817264 12.278600 6.077106 8.032517 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066799 2.545157 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873440 13.423850 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356621 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466035 25 C 6.412108 1.323882 1.352939 11.754730 4.038002 26 C 3.732186 7.880301 9.758234 4.832391 6.767384 27 C 2.822388 6.432220 8.561888 4.835151 5.497386 28 C 4.866614 8.728538 10.688961 3.509380 7.856291 29 C 4.206435 7.441886 9.605102 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256717 2.813203 36 H 4.037640 5.454534 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828253 10.151659 3.496611 38 H 3.737462 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569076 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364527 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249095 8.657717 7.743194 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317776 10.046619 5.636957 7.075443 46 H 2.442577 5.653325 7.839121 5.658782 4.695882 47 H 5.834823 9.696358 11.598081 3.486759 8.845922 48 H 4.840881 7.556615 9.770916 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151219 6.637888 8.276400 6.579997 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339022 7.754973 9.366532 7.651556 5.968500 29 C 6.549915 6.958978 8.211052 6.628837 5.493887 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839625 8.562703 6.878874 4.850326 46 H 4.528520 5.065647 6.081795 4.610907 3.695187 47 H 8.283089 8.673888 10.361678 8.624003 6.869062 48 H 7.013772 7.379137 8.447630 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802414 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257719 5.179114 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272507 10.047953 3.777796 11.631087 11.431682 29 C 9.340708 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604466 4.979492 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064409 3.955763 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938690 5.163160 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242456 6.469282 2.659850 8.498603 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469892 48 H 9.665548 8.670945 4.626316 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962365 0.000000 26 C 8.910513 3.036307 11.050021 1.402751 9.138031 27 C 7.909296 3.766187 9.655550 1.402996 7.705317 28 C 9.945679 4.417375 12.136946 2.424393 9.959405 29 C 9.056412 4.950161 10.877014 2.424381 8.658307 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229540 10.822226 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760953 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410206 37 H 6.875439 4.703482 5.955920 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509244 3.140627 39 H 4.578568 7.200832 3.377344 7.303192 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545266 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883916 4.799568 8.189707 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473987 5.779869 8.548409 1.081036 45 H 9.104895 2.747008 11.315087 2.163252 9.557764 46 H 7.242835 4.021115 8.730740 2.146167 6.928790 47 H 10.834976 5.085873 13.139140 3.409993 10.907917 48 H 9.348608 5.891266 11.011172 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683117 4.819737 6.764276 6.054502 6.927088 34 H 6.965083 6.346865 8.177152 7.655801 8.485121 35 H 6.172735 4.650598 7.109581 5.830331 6.966608 36 H 7.656125 6.331359 8.708012 7.563903 8.671660 37 H 6.517116 5.586019 7.614803 6.830791 7.755655 38 H 6.852656 5.113928 7.689451 6.183326 7.402095 39 H 8.698083 6.868171 9.566556 7.931482 9.229650 40 H 11.132537 10.166396 12.354932 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227379 8.454272 10.345831 9.660458 10.545994 43 H 2.935380 4.308819 4.267097 5.311024 5.297217 44 H 9.726279 8.140563 10.438743 8.973588 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857326 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632349 5.176369 4.580336 5.216320 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916254 7.000637 6.630349 46 H 4.602419 5.546944 4.307107 5.827725 3.809061 47 H 2.670549 8.961739 7.668961 9.029379 8.125003 48 H 2.672845 8.031245 6.531336 8.177533 6.058460 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417973 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754096 2.505922 4.300761 42 H 6.201186 7.013105 4.499984 5.239776 4.198416 43 H 6.851318 5.681491 6.554663 8.256401 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693393 45 H 7.965641 6.714217 7.399031 9.219553 11.192503 46 H 5.501223 4.985440 4.180648 5.836434 9.387943 47 H 9.694048 8.522959 8.729780 10.630680 13.272385 48 H 7.810843 7.252993 6.257837 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300118 2.293880 10.228298 0.000000 46 H 8.327660 7.851344 4.769599 7.336180 4.296035 47 H 13.103418 11.190446 4.728488 11.396048 2.463270 48 H 10.347335 10.043505 6.330154 8.910785 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836134668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292525907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3394 3196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000091 -0.000000395 -0.000000351 2 9 0.000000112 -0.000000034 0.000000164 3 9 -0.000000222 0.000000862 0.000000491 4 8 -0.000000055 0.000000352 0.000000114 5 7 0.000000339 0.000000050 0.000000533 6 7 0.000000042 -0.000000127 -0.000000324 7 7 0.000000101 0.000000072 0.000000701 8 7 0.000000228 0.000000158 0.000000910 9 7 -0.000000036 -0.000000457 -0.000000648 10 6 -0.000000053 0.000000200 0.000000129 11 6 -0.000000051 -0.000000059 -0.000000210 12 6 0.000000164 -0.000000062 0.000000297 13 6 -0.000000105 0.000000303 0.000000269 14 6 -0.000000350 0.000000250 -0.000000387 15 6 -0.000000123 -0.000000352 -0.000000275 16 6 0.000000025 0.000000236 0.000000224 17 6 -0.000000184 0.000000617 0.000000270 18 6 0.000000086 -0.000000392 -0.000000289 19 6 -0.000000081 0.000000413 0.000000305 20 6 -0.000000216 0.000000808 0.000000371 21 6 0.000000442 0.000000014 0.000000809 22 6 0.000000163 -0.000000770 -0.000000616 23 6 -0.000000141 0.000000709 0.000000454 24 6 -0.000000050 -0.000000463 -0.000000446 25 6 0.000000465 0.000000388 0.000001056 26 6 0.000000103 -0.000000689 -0.000000658 27 6 -0.000000043 -0.000000173 -0.000000335 28 6 0.000000036 -0.000000709 -0.000000655 29 6 -0.000000137 -0.000000193 -0.000000435 30 6 -0.000000063 -0.000000505 -0.000000469 31 6 -0.000000047 -0.000000374 -0.000000546 32 1 -0.000000086 -0.000000084 -0.000000212 33 1 0.000000187 -0.000000205 0.000000229 34 1 0.000000240 -0.000000232 0.000000249 35 1 -0.000000317 0.000000324 -0.000000404 36 1 -0.000000362 0.000000392 -0.000000344 37 1 -0.000000342 0.000000122 -0.000000621 38 1 0.000000025 0.000000311 0.000000321 39 1 -0.000000239 0.000000701 0.000000267 40 1 0.000000000 0.000000330 0.000000359 41 1 -0.000000305 0.000001031 0.000000447 42 1 0.000000380 -0.000000130 0.000000779 43 1 0.000000203 -0.000000910 -0.000000550 44 1 0.000000256 0.000000466 0.000001105 45 1 0.000000132 -0.000000914 -0.000000672 46 1 -0.000000128 0.000000002 -0.000000301 47 1 0.000000069 -0.000000890 -0.000000755 48 1 -0.000000153 0.000000010 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000417 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 0.000000038 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.86D-11 DEPred=-1.30D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.08106932D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.363385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671827 2.621710 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771346 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827008 2.687795 -0.372886 8 7 0 -3.686372 3.488527 0.624271 9 7 0 8.584636 0.992327 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218927 2.462676 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398390 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086081 -0.813443 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153741 0.318146 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027769 -2.526460 40 1 0 -5.988684 -1.203345 0.958389 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640793 2.041829 2.216518 43 1 0 3.077528 -1.238503 3.243619 44 1 0 -2.874535 4.321612 -1.181340 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029791 -0.028322 -1.369638 47 1 0 7.251799 -0.321682 1.220371 48 1 0 5.173430 0.698157 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998685 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881576 4.569559 6.350372 2.794801 1.350379 8 N 7.089614 4.594898 5.846263 4.737954 2.188973 9 N 9.349290 12.781289 15.664393 9.398597 11.012352 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788781 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021851 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710996 27 C 4.964232 7.993884 10.970887 4.760764 6.591996 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351896 12.177674 5.927710 7.744647 30 C 6.763164 10.262515 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626435 8.360956 9.972911 32 H 2.800027 2.384947 6.071039 3.308502 4.055946 33 H 3.263173 3.879402 7.413987 2.555991 2.075308 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824479 3.980757 5.472918 3.098702 5.121836 37 H 3.893431 4.681417 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609745 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084874 6.591288 44 H 7.968117 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982992 46 H 4.883529 7.354175 10.030881 3.813594 5.903823 47 H 6.790836 10.838772 14.473878 8.408011 9.645205 48 H 7.106841 9.817251 12.278597 6.077091 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119676 11.709762 1.531703 14 C 3.005868 5.362142 6.863080 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831146 2.571201 17 C 5.436372 3.613945 4.437411 12.071057 2.543257 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861224 20 C 6.778789 4.599148 4.873434 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414441 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822394 6.432184 8.561853 4.835151 5.497377 28 C 4.866611 8.728563 10.688991 3.509380 7.856298 29 C 4.206439 7.441854 9.605069 3.512157 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663375 11.766427 1.163035 9.183522 32 H 3.327502 4.929214 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012164 2.760225 37 H 3.260155 6.373503 7.828249 10.151663 3.496611 38 H 3.737460 1.954485 4.043846 9.561801 1.929022 39 H 5.191933 3.529781 4.784933 11.344981 2.702396 40 H 7.569074 5.850881 5.236978 14.979462 4.725561 41 H 7.516983 5.197803 5.490192 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761916 44 H 7.130102 2.102444 2.147869 11.945228 4.873142 45 H 4.091331 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653255 7.839052 5.658782 4.695862 47 H 5.834818 9.696399 11.598130 3.486759 8.845932 48 H 4.840887 7.556560 9.770857 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362871 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958957 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065601 6.081782 4.610948 3.695193 47 H 8.283083 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379102 8.447621 6.965358 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031871 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579856 3.813004 4.066254 5.604463 4.979490 36 H 3.405853 2.965026 5.338906 4.190252 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984458 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962366 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138063 27 C 7.909264 3.766182 9.655547 1.402996 7.705279 28 C 9.945706 4.417375 12.136949 2.424392 9.959433 29 C 9.056383 4.950157 10.877012 2.424381 8.658271 30 C 10.014959 5.216377 12.062682 2.800118 9.744616 31 C 11.244027 6.622180 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965823 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955918 5.380500 7.494787 38 H 3.677340 5.577221 5.089500 5.509243 3.140625 39 H 4.578564 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799561 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548410 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242774 4.021109 8.730732 2.146168 6.928717 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348557 5.891260 11.011168 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819707 6.764297 6.054476 6.927085 34 H 6.965102 6.346844 8.177167 7.655781 8.485119 35 H 6.172719 4.650622 7.109569 5.830353 6.966612 36 H 7.656109 6.331379 8.708001 7.563922 8.671664 37 H 6.517089 5.586048 7.614782 6.830817 7.755657 38 H 6.852672 5.113906 7.689464 6.183307 7.402093 39 H 8.698086 6.868169 9.566561 7.931480 9.229652 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227410 8.454243 10.345858 9.660431 10.545994 43 H 2.935384 4.308809 4.267097 5.311014 5.297210 44 H 9.726313 8.140524 10.438773 8.973550 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719346 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916300 7.000672 6.630317 46 H 4.602419 5.546954 4.307049 5.827685 3.809110 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672845 8.031253 6.531294 8.177502 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714167 7.399056 9.219556 11.192508 46 H 5.501261 4.985496 4.180602 5.836426 9.387933 47 H 9.694028 8.522925 8.729802 10.630686 13.272391 48 H 7.810875 7.253036 6.257805 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300172 2.293897 10.228356 0.000000 46 H 8.327657 7.851288 4.769587 7.336105 4.296035 47 H 13.103421 11.190490 4.728492 11.396097 2.463271 48 H 10.347335 10.043458 6.330142 8.910719 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839420531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295811279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3443 2641. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000000795 -0.000000405 2 9 0.000000076 -0.000000041 0.000000180 3 9 -0.000000191 0.000000878 0.000000514 4 8 -0.000000131 0.000000228 0.000000148 5 7 0.000000152 0.000000038 0.000000619 6 7 -0.000000153 -0.000000287 -0.000000384 7 7 0.000000331 0.000000378 0.000000754 8 7 0.000000530 0.000000272 0.000001182 9 7 -0.000000096 -0.000000413 -0.000000577 10 6 0.000000008 0.000000078 0.000000093 11 6 -0.000000162 0.000000079 -0.000000217 12 6 0.000000185 -0.000000098 0.000000289 13 6 -0.000000038 0.000000365 0.000000131 14 6 -0.000000247 0.000000212 -0.000000406 15 6 0.000000059 -0.000000064 -0.000000324 16 6 -0.000000028 0.000000246 0.000000231 17 6 -0.000000157 0.000000629 0.000000339 18 6 -0.000000037 -0.000000527 -0.000000532 19 6 -0.000000027 0.000000412 0.000000370 20 6 -0.000000222 0.000000809 0.000000408 21 6 0.000000285 -0.000000035 0.000000758 22 6 0.000000083 -0.000000557 -0.000000282 23 6 -0.000000178 0.000000689 0.000000357 24 6 0.000000081 -0.000000446 -0.000000480 25 6 0.000000103 0.000000182 0.000000792 26 6 0.000000056 -0.000000694 -0.000000541 27 6 -0.000000113 -0.000000232 -0.000000436 28 6 0.000000053 -0.000000681 -0.000000608 29 6 -0.000000046 -0.000000197 -0.000000406 30 6 0.000000015 -0.000000382 -0.000000606 31 6 -0.000000048 -0.000000502 -0.000000627 32 1 -0.000000040 -0.000000074 -0.000000242 33 1 0.000000232 -0.000000207 0.000000249 34 1 0.000000229 -0.000000243 0.000000244 35 1 -0.000000348 0.000000306 -0.000000366 36 1 -0.000000338 0.000000415 -0.000000308 37 1 -0.000000363 0.000000153 -0.000000614 38 1 -0.000000035 0.000000323 0.000000333 39 1 -0.000000215 0.000000705 0.000000280 40 1 -0.000000011 0.000000328 0.000000345 41 1 -0.000000313 0.000001031 0.000000449 42 1 0.000000416 -0.000000094 0.000000706 43 1 0.000000207 -0.000000883 -0.000000492 44 1 0.000000294 0.000000471 0.000001103 45 1 0.000000130 -0.000000853 -0.000000687 46 1 -0.000000121 -0.000000035 -0.000000264 47 1 0.000000123 -0.000000866 -0.000000725 48 1 -0.000000160 -0.000000021 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000040 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -7.73D-12 DEPred=-1.36D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.56340827D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.335843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671844 2.621702 2 9 0 -3.554166 -0.958773 1.771966 3 9 0 -6.963783 -0.889612 -1.441935 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983027 0.745708 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827009 2.687797 -0.372871 8 7 0 -3.686369 3.488529 0.624294 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906793 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218924 2.462673 1.314822 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574167 0.501536 25 6 0 -2.805268 3.579437 -0.398369 26 6 0 5.127238 -0.656735 1.224544 27 6 0 3.959580 -0.086134 -0.813464 28 6 0 6.326035 -0.253738 0.657982 29 6 0 5.153749 0.318091 -1.390304 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385033 1.985323 35 1 0 -0.124128 -2.144598 -1.658520 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434535 -3.527912 -0.590890 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027781 -2.526458 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104448 -0.247454 -3.140512 42 1 0 -3.640789 2.041823 2.216534 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874535 4.321620 -1.181316 45 1 0 5.129657 -1.051906 2.235740 46 1 0 3.029804 -0.028414 -1.369672 47 1 0 7.251785 -0.321589 1.220403 48 1 0 5.173444 0.698061 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059374 4.790868 7 N 5.881579 4.569559 6.350370 2.794803 1.350379 8 N 7.089617 4.594901 5.846269 4.737958 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995241 15 C 1.751119 4.152744 7.824662 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604724 19 C 6.536342 2.339566 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489452 3.597265 1.340750 4.996213 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554348 25 C 7.021854 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383744 6.452145 7.710970 27 C 4.964234 7.993893 10.970889 4.760775 6.592027 28 C 6.083332 9.967768 13.469715 7.361038 8.720209 29 C 6.283836 9.351904 12.177675 5.927718 7.744675 30 C 6.763166 10.262518 13.379632 7.139473 8.738385 31 C 8.188652 11.647220 14.626433 8.360957 9.972915 32 H 2.800027 2.384949 6.071040 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513475 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893428 4.681417 7.093376 3.842265 5.910776 38 H 5.155366 4.562237 6.353137 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761693 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084875 6.591286 44 H 7.968120 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982946 46 H 4.883532 7.354191 10.030886 3.813617 5.903881 47 H 6.790837 10.838764 14.473874 8.408001 9.645169 48 H 7.106844 9.817263 12.278599 6.077105 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179293 2.946704 4.380061 10.275987 0.000000 11 C 2.480918 4.441430 5.821288 10.016625 1.556886 12 C 3.535545 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613945 4.437418 12.071055 2.543256 18 C 1.375043 5.963232 7.761824 6.860035 4.371308 19 C 6.824709 5.032819 4.720269 14.123172 3.861225 20 C 6.778790 4.599147 4.873441 13.423850 3.838359 21 C 6.033227 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356621 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672722 8.631298 5.392573 5.466035 25 C 6.412109 1.323881 1.352939 11.754730 4.038002 26 C 3.732186 7.880304 9.758236 4.832391 6.767385 27 C 2.822388 6.432218 8.561887 4.835151 5.497386 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206435 7.441885 9.605101 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928087 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330948 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282493 7.045063 9.256717 2.813203 36 H 4.037639 5.454534 6.747545 11.012159 2.760224 37 H 3.260155 6.373504 7.828253 10.151659 3.496611 38 H 3.737462 1.954487 4.043848 9.561804 1.929021 39 H 5.191933 3.529781 4.784939 11.344977 2.702396 40 H 7.569076 5.850880 5.236983 14.979463 4.725561 41 H 7.516983 5.197802 5.490199 13.818167 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873144 45 H 4.091340 8.317779 10.046623 5.636957 7.075444 46 H 2.442578 5.653322 7.839118 5.658783 4.695881 47 H 5.834822 9.696361 11.598083 3.486759 8.845922 48 H 4.840881 7.556613 9.770913 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798992 2.525110 3.396482 5.990206 5.385980 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151219 6.637889 8.276401 6.579996 4.721820 27 C 5.188900 5.691319 6.947884 5.362851 4.108234 28 C 7.339021 7.754975 9.366533 7.651556 5.968499 29 C 6.549915 6.958978 8.211051 6.628838 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608804 5.716212 3.426368 5.364924 6.998278 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339374 6.839628 8.562704 6.878872 4.850325 46 H 4.528520 5.065646 6.081795 4.610909 3.695187 47 H 8.283088 8.673890 10.361678 8.624002 6.869062 48 H 7.013772 7.379135 8.447629 6.965328 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102870 7.257720 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824139 28 C 10.272507 10.047953 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753926 3.832463 4.316582 3.980426 4.803247 33 H 4.122447 4.470816 3.570088 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885440 4.845002 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064410 3.955763 5.098713 43 H 7.547694 8.272066 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980420 5.938690 5.163160 45 H 9.233677 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087230 4.657331 12.584794 12.469892 48 H 9.665548 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962365 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909295 3.766187 9.655550 1.402996 7.705316 28 C 9.945681 4.417375 12.136946 2.424393 9.959408 29 C 9.056412 4.950161 10.877014 2.424381 8.658306 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244030 6.622183 13.321774 4.229540 10.822227 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568850 3.887185 34 H 2.649698 4.450334 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089497 5.509244 3.140627 39 H 4.578569 7.200832 3.377344 7.303192 4.142002 40 H 4.608507 8.508620 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799569 8.189708 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779869 8.548410 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242833 4.021115 8.730739 2.146168 6.928787 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348606 5.891266 11.011172 3.410030 8.717575 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819736 6.764278 6.054502 6.927088 34 H 6.965084 6.346865 8.177153 7.655800 8.485122 35 H 6.172734 4.650599 7.109581 5.830331 6.966608 36 H 7.656124 6.331360 8.708011 7.563903 8.671660 37 H 6.517114 5.586020 7.614801 6.830792 7.755655 38 H 6.852658 5.113927 7.689452 6.183326 7.402095 39 H 8.698083 6.868171 9.566556 7.931481 9.229649 40 H 11.132538 10.166396 12.354932 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227381 8.454271 10.345833 9.660457 10.545995 43 H 2.935380 4.308819 4.267098 5.311023 5.297217 44 H 9.726282 8.140562 10.438745 8.973587 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857326 1.774752 38 H 8.563017 4.032642 2.547380 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629358 3.472628 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823681 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580336 5.216321 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916257 7.000640 6.630347 46 H 4.602419 5.546945 4.307105 5.827723 3.809063 47 H 2.670549 8.961739 7.668964 9.029381 8.125002 48 H 2.672845 8.031246 6.531334 8.177532 6.058461 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634550 2.417973 0.000000 40 H 5.014510 6.217109 6.009883 4.953523 0.000000 41 H 4.478887 6.250605 4.754096 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239777 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965639 6.714215 7.399033 9.219553 11.192503 46 H 5.501224 4.985442 4.180646 5.836433 9.387943 47 H 9.694047 8.522957 8.729782 10.630680 13.272385 48 H 7.810844 7.252995 6.257836 7.893429 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300121 2.293881 10.228302 0.000000 46 H 8.327660 7.851342 4.769598 7.336177 4.296035 47 H 13.103418 11.190449 4.728488 11.396051 2.463270 48 H 10.347335 10.043503 6.330154 8.910783 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835472821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291864093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1372 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2478 984. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000035 -0.000000303 -0.000000349 2 9 0.000000117 -0.000000036 0.000000136 3 9 -0.000000214 0.000000864 0.000000492 4 8 -0.000000016 0.000000357 0.000000117 5 7 0.000000378 0.000000024 0.000000542 6 7 0.000000032 -0.000000071 -0.000000289 7 7 0.000000049 0.000000021 0.000000603 8 7 0.000000169 0.000000072 0.000000819 9 7 -0.000000030 -0.000000455 -0.000000652 10 6 -0.000000045 0.000000202 0.000000129 11 6 -0.000000041 -0.000000045 -0.000000199 12 6 0.000000178 -0.000000095 0.000000294 13 6 -0.000000109 0.000000308 0.000000309 14 6 -0.000000346 0.000000241 -0.000000394 15 6 -0.000000112 -0.000000448 -0.000000287 16 6 -0.000000003 0.000000233 0.000000264 17 6 -0.000000204 0.000000620 0.000000234 18 6 0.000000106 -0.000000352 -0.000000323 19 6 -0.000000068 0.000000415 0.000000302 20 6 -0.000000232 0.000000806 0.000000367 21 6 0.000000437 0.000000089 0.000000841 22 6 0.000000183 -0.000000842 -0.000000641 23 6 -0.000000145 0.000000705 0.000000459 24 6 -0.000000074 -0.000000449 -0.000000471 25 6 0.000000532 0.000000493 0.000001176 26 6 0.000000068 -0.000000697 -0.000000655 27 6 -0.000000026 -0.000000175 -0.000000323 28 6 0.000000060 -0.000000694 -0.000000670 29 6 -0.000000141 -0.000000205 -0.000000419 30 6 -0.000000077 -0.000000497 -0.000000498 31 6 -0.000000061 -0.000000381 -0.000000534 32 1 -0.000000094 -0.000000074 -0.000000211 33 1 0.000000194 -0.000000205 0.000000227 34 1 0.000000239 -0.000000239 0.000000249 35 1 -0.000000320 0.000000321 -0.000000401 36 1 -0.000000365 0.000000390 -0.000000347 37 1 -0.000000344 0.000000125 -0.000000620 38 1 0.000000020 0.000000315 0.000000339 39 1 -0.000000237 0.000000700 0.000000262 40 1 0.000000005 0.000000332 0.000000353 41 1 -0.000000303 0.000001032 0.000000447 42 1 0.000000381 -0.000000135 0.000000786 43 1 0.000000220 -0.000000916 -0.000000535 44 1 0.000000257 0.000000452 0.000001109 45 1 0.000000133 -0.000000920 -0.000000657 46 1 -0.000000116 0.000000001 -0.000000294 47 1 0.000000081 -0.000000891 -0.000000747 48 1 -0.000000152 0.000000006 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000420 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 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -6.82D-12 DEPred=-1.34D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.76256295D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.491629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671827 2.621710 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771346 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827007 2.687794 -0.372886 8 7 0 -3.686372 3.488527 0.624270 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423574 -0.236797 -1.772292 18 6 0 2.643292 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218926 2.462676 1.314805 22 6 0 2.395879 -1.261425 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398390 26 6 0 5.127246 -0.656788 1.224526 27 6 0 3.959572 -0.086081 -0.813443 28 6 0 6.326043 -0.253789 0.657965 29 6 0 5.153741 0.318147 -1.390282 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653818 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144606 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965735 1.199982 -1.302743 39 1 0 -2.690567 0.027769 -2.526460 40 1 0 -5.988684 -1.203345 0.958390 41 1 0 -5.104450 -0.247471 -3.140510 42 1 0 -3.640793 2.041829 2.216517 43 1 0 3.077528 -1.238503 3.243619 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029790 -0.028321 -1.369637 47 1 0 7.251799 -0.321682 1.220371 48 1 0 5.173430 0.698158 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790866 7 N 5.881575 4.569559 6.350371 2.794801 1.350379 8 N 7.089613 4.594899 5.846262 4.737954 2.188973 9 N 9.349290 12.781288 15.664393 9.398596 11.012351 10 C 3.820455 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124262 6.366440 2.394038 3.813388 12 C 3.595795 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155613 6.402099 2.813291 4.995240 15 C 1.751119 4.152742 7.824660 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933945 4.302823 5.604725 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575354 21 C 5.875430 3.468089 5.732488 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788781 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978295 7.599001 11.068319 5.074720 6.554348 25 C 7.021850 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710995 27 C 4.964232 7.993883 10.970887 4.760764 6.591995 28 C 6.083331 9.967772 13.469718 7.361044 8.720230 29 C 6.283833 9.351895 12.177674 5.927709 7.744646 30 C 6.763164 10.262515 13.379633 7.139472 8.738381 31 C 8.188649 11.647217 14.626435 8.360956 9.972910 32 H 2.800027 2.384946 6.071039 3.308502 4.055945 33 H 3.263172 3.879402 7.413987 2.555991 2.075308 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393232 4.993951 6.957208 2.513475 5.170051 36 H 4.824479 3.980757 5.472918 3.098702 5.121836 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155362 4.562238 6.353140 0.976425 2.469877 39 H 6.418759 4.493945 4.503131 2.326634 3.857007 40 H 6.952593 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393759 42 H 5.761690 3.034582 5.746293 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084874 6.591288 44 H 7.968116 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982991 46 H 4.883529 7.354174 10.030881 3.813593 5.903822 47 H 6.790837 10.838771 14.473878 8.408011 9.645204 48 H 7.106841 9.817250 12.278597 6.077091 8.032468 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946702 4.380057 10.275987 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119675 11.709762 1.531703 14 C 3.005868 5.362142 6.863080 10.066803 2.545156 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138800 4.269159 12.831145 2.571201 17 C 5.436372 3.613945 4.437410 12.071057 2.543257 18 C 1.375043 5.963231 7.761826 6.860034 4.371307 19 C 6.824708 5.032820 4.720263 14.123171 3.861224 20 C 6.778789 4.599148 4.873432 13.423853 3.838359 21 C 6.033225 2.199185 1.322011 12.276194 3.504229 22 C 2.313607 6.414441 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986711 14.370200 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754724 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822394 6.432183 8.561852 4.835151 5.497376 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535940 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766426 1.163035 9.183521 32 H 3.327502 4.929214 5.928084 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330943 2.162197 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260155 6.373503 7.828249 10.151664 3.496611 38 H 3.737460 1.954485 4.043845 9.561801 1.929022 39 H 5.191933 3.529781 4.784932 11.344981 2.702397 40 H 7.569074 5.850881 5.236978 14.979461 4.725561 41 H 7.516983 5.197803 5.490191 13.818171 4.710259 42 H 6.364527 3.226778 2.151805 12.886826 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761916 44 H 7.130102 2.102444 2.147869 11.945226 4.873142 45 H 4.091331 8.317825 10.046679 5.636958 7.075455 46 H 2.442588 5.653254 7.839051 5.658782 4.695862 47 H 5.834818 9.696398 11.598129 3.486759 8.845932 48 H 4.840887 7.556559 9.770856 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798989 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637908 8.276405 6.579980 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772949 3.728032 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168283 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545709 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839661 8.562711 6.878841 4.850318 46 H 4.528530 5.065600 6.081782 4.610949 3.695193 47 H 8.283083 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379101 8.447621 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128206 4.726013 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179115 4.750254 26 C 9.090148 9.070492 2.508880 10.458050 10.443120 27 C 8.026730 7.446674 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340702 8.603733 3.756219 10.622167 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122446 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579856 3.813005 4.066254 5.604463 4.979490 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581052 4.600169 4.332200 5.546783 5.559258 38 H 3.984458 2.885443 4.845000 5.035187 4.196733 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064412 3.955755 5.098705 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980419 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836124 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670941 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962365 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138062 27 C 7.909263 3.766182 9.655547 1.402996 7.705278 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056382 4.950157 10.877012 2.424381 8.658270 30 C 10.014958 5.216377 12.062682 2.800118 9.744615 31 C 11.244026 6.622180 13.321775 4.229539 10.822221 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445233 36 H 5.965823 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577221 5.089500 5.509242 3.140625 39 H 4.578564 7.200834 3.377344 7.303194 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545261 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883922 4.799560 8.189709 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548409 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242773 4.021109 8.730732 2.146168 6.928716 47 H 10.835019 5.085874 13.139145 3.409993 10.907963 48 H 9.348556 5.891260 11.011168 3.410030 8.717514 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819706 6.764296 6.054475 6.927085 34 H 6.965101 6.346843 8.177167 7.655781 8.485118 35 H 6.172719 4.650623 7.109570 5.830353 6.966612 36 H 7.656110 6.331379 8.708001 7.563922 8.671664 37 H 6.517090 5.586049 7.614782 6.830817 7.755658 38 H 6.852671 5.113905 7.689463 6.183306 7.402092 39 H 8.698087 6.868169 9.566561 7.931481 9.229652 40 H 11.132540 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359369 12.045107 10.421789 11.726097 42 H 9.227409 8.454242 10.345857 9.660430 10.545993 43 H 2.935384 4.308809 4.267097 5.311014 5.297210 44 H 9.726312 8.140523 10.438771 8.973549 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857326 1.774752 38 H 8.563014 4.032642 2.547377 3.469928 3.467151 39 H 10.368897 4.279433 4.505828 4.629359 3.472628 40 H 13.870785 4.519246 6.127351 4.671392 6.490542 41 H 12.856731 5.778098 6.575076 6.176300 5.531638 42 H 11.823678 4.719346 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580338 5.216322 5.924738 44 H 11.079097 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916300 7.000672 6.630317 46 H 4.602419 5.546954 4.307048 5.827684 3.809111 47 H 2.670549 8.961733 7.668994 9.029404 8.124982 48 H 2.672845 8.031253 6.531293 8.177501 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810607 0.000000 39 H 3.081173 4.634551 2.417977 0.000000 40 H 5.014508 6.217107 6.009885 4.953523 0.000000 41 H 4.478887 6.250605 4.754100 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239771 4.198408 43 H 6.851318 5.681490 6.554662 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503363 6.693394 45 H 7.965611 6.714168 7.399055 9.219557 11.192508 46 H 5.501261 4.985497 4.180601 5.836427 9.387932 47 H 9.694029 8.522926 8.729801 10.630686 13.272390 48 H 7.810875 7.253037 6.257804 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327657 7.851287 4.769587 7.336104 4.296035 47 H 13.103422 11.190489 4.728492 11.396096 2.463271 48 H 10.347336 10.043457 6.330142 8.910718 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840234686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296625384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2766 2514. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000921 -0.000000413 2 9 0.000000068 -0.000000040 0.000000214 3 9 -0.000000190 0.000000877 0.000000515 4 8 -0.000000178 0.000000213 0.000000143 5 7 0.000000123 0.000000033 0.000000626 6 7 -0.000000133 -0.000000361 -0.000000404 7 7 0.000000408 0.000000463 0.000000856 8 7 0.000000637 0.000000379 0.000001281 9 7 -0.000000095 -0.000000414 -0.000000576 10 6 0.000000013 0.000000074 0.000000089 11 6 -0.000000167 0.000000063 -0.000000223 12 6 0.000000174 -0.000000070 0.000000289 13 6 -0.000000019 0.000000366 0.000000092 14 6 -0.000000247 0.000000222 -0.000000395 15 6 0.000000044 0.000000060 -0.000000312 16 6 -0.000000015 0.000000246 0.000000197 17 6 -0.000000144 0.000000628 0.000000362 18 6 -0.000000051 -0.000000570 -0.000000520 19 6 -0.000000039 0.000000412 0.000000370 20 6 -0.000000210 0.000000809 0.000000414 21 6 0.000000255 -0.000000088 0.000000701 22 6 0.000000064 -0.000000460 -0.000000264 23 6 -0.000000177 0.000000693 0.000000350 24 6 0.000000093 -0.000000462 -0.000000461 25 6 -0.000000030 0.000000056 0.000000664 26 6 0.000000082 -0.000000685 -0.000000547 27 6 -0.000000127 -0.000000235 -0.000000441 28 6 0.000000036 -0.000000694 -0.000000592 29 6 -0.000000050 -0.000000187 -0.000000419 30 6 0.000000023 -0.000000390 -0.000000580 31 6 -0.000000036 -0.000000495 -0.000000636 32 1 -0.000000032 -0.000000085 -0.000000245 33 1 0.000000229 -0.000000206 0.000000251 34 1 0.000000226 -0.000000237 0.000000247 35 1 -0.000000346 0.000000309 -0.000000368 36 1 -0.000000337 0.000000417 -0.000000305 37 1 -0.000000362 0.000000151 -0.000000615 38 1 -0.000000036 0.000000322 0.000000315 39 1 -0.000000212 0.000000708 0.000000284 40 1 -0.000000014 0.000000326 0.000000350 41 1 -0.000000313 0.000001030 0.000000451 42 1 0.000000418 -0.000000095 0.000000702 43 1 0.000000194 -0.000000874 -0.000000499 44 1 0.000000299 0.000000480 0.000001103 45 1 0.000000131 -0.000000848 -0.000000698 46 1 -0.000000128 -0.000000035 -0.000000269 47 1 0.000000114 -0.000000865 -0.000000731 48 1 -0.000000160 -0.000000018 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000053 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.82D-11 DEPred=-1.49D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.71160498D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 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2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.731135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671846 2.621702 2 9 0 -3.554167 -0.958772 1.771966 3 9 0 -6.963782 -0.889613 -1.441935 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983027 0.745708 6 7 0 1.547139 -1.082996 0.259974 7 7 0 -1.827009 2.687798 -0.372871 8 7 0 -3.686369 3.488530 0.624295 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349060 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548621 -0.906793 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423572 -0.236789 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218925 2.462673 1.314822 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805269 3.579437 -0.398370 26 6 0 5.127239 -0.656735 1.224543 27 6 0 3.959580 -0.086134 -0.813464 28 6 0 6.326035 -0.253738 0.657981 29 6 0 5.153749 0.318091 -1.390304 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385033 1.985323 35 1 0 -0.124128 -2.144597 -1.658520 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434534 -3.527912 -0.590890 38 1 0 -0.965738 1.199987 -1.302738 39 1 0 -2.690565 0.027781 -2.526458 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104447 -0.247455 -3.140512 42 1 0 -3.640789 2.041823 2.216534 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874536 4.321620 -1.181316 45 1 0 5.129658 -1.051907 2.235740 46 1 0 3.029804 -0.028413 -1.369671 47 1 0 7.251785 -0.321590 1.220402 48 1 0 5.173443 0.698061 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998689 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059375 4.790869 7 N 5.881581 4.569559 6.350370 2.794803 1.350379 8 N 7.089619 4.594901 5.846270 4.737958 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012357 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366441 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402100 2.813290 4.995241 15 C 1.751119 4.152745 7.824662 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235590 9.933946 4.302824 5.604725 19 C 6.536343 2.339566 2.346901 4.867274 4.346967 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875435 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788779 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599004 11.068320 5.074722 6.554349 25 C 7.021856 5.085916 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710971 27 C 4.964234 7.993894 10.970889 4.760775 6.592027 28 C 6.083332 9.967769 13.469715 7.361039 8.720210 29 C 6.283836 9.351905 12.177675 5.927718 7.744675 30 C 6.763166 10.262518 13.379632 7.139474 8.738385 31 C 8.188652 11.647220 14.626433 8.360957 9.972915 32 H 2.800027 2.384950 6.071040 3.308501 4.055947 33 H 3.263177 3.879403 7.413987 2.555992 2.075309 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993954 6.957209 2.513475 5.170053 36 H 4.824477 3.980759 5.472919 3.098699 5.121837 37 H 3.893427 4.681418 7.093376 3.842264 5.910777 38 H 5.155367 4.562237 6.353136 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761442 5.393759 42 H 5.761695 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798776 11.086207 6.084875 6.591286 44 H 7.968122 6.088211 6.629238 4.586617 3.127187 45 H 4.444326 8.696699 12.641318 6.965182 7.982947 46 H 4.883532 7.354191 10.030885 3.813617 5.903881 47 H 6.790837 10.838765 14.473875 8.408002 9.645170 48 H 7.106844 9.817264 12.278599 6.077105 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179293 2.946704 4.380061 10.275987 0.000000 11 C 2.480918 4.441431 5.821288 10.016625 1.556886 12 C 3.535546 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312941 4.119682 11.709762 1.531702 14 C 3.005867 5.362143 6.863085 10.066798 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492513 4.138799 4.269165 12.831147 2.571201 17 C 5.436372 3.613945 4.437419 12.071055 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824710 5.032819 4.720270 14.123172 3.861225 20 C 6.778789 4.599148 4.873442 13.423850 3.838359 21 C 6.033228 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356621 5.202485 4.986720 14.370198 4.327774 24 C 2.446590 6.672723 8.631298 5.392573 5.466035 25 C 6.412110 1.323882 1.352939 11.754731 4.038002 26 C 3.732186 7.880304 9.758237 4.832391 6.767385 27 C 2.822388 6.432219 8.561887 4.835151 5.497386 28 C 4.866614 8.728541 10.688963 3.509380 7.856292 29 C 4.206435 7.441885 9.605101 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929215 5.928088 10.926734 2.142094 33 H 2.953558 2.712289 4.211967 9.330949 2.162198 34 H 3.973513 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282493 7.045063 9.256717 2.813203 36 H 4.037639 5.454534 6.747546 11.012159 2.760224 37 H 3.260155 6.373505 7.828253 10.151658 3.496611 38 H 3.737463 1.954487 4.043849 9.561805 1.929021 39 H 5.191933 3.529781 4.784940 11.344977 2.702396 40 H 7.569076 5.850880 5.236983 14.979463 4.725561 41 H 7.516983 5.197802 5.490201 13.818166 4.710258 42 H 6.364528 3.226778 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130105 2.102444 2.147869 11.945234 4.873144 45 H 4.091340 8.317780 10.046623 5.636957 7.075444 46 H 2.442578 5.653322 7.839118 5.658783 4.695881 47 H 5.834822 9.696362 11.598084 3.486759 8.845923 48 H 4.840881 7.556613 9.770913 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798992 2.525110 3.396483 5.990206 5.385980 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151219 6.637890 8.276401 6.579995 4.721820 27 C 5.188900 5.691319 6.947884 5.362851 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958978 8.211051 6.628838 5.493887 30 C 7.514187 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959783 2.864006 3.700778 6.235155 5.545711 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339374 6.839629 8.562704 6.878871 4.850325 46 H 4.528520 5.065646 6.081795 4.610909 3.695187 47 H 8.283088 8.673890 10.361679 8.624001 6.869062 48 H 7.013772 7.379135 8.447629 6.965328 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802415 4.128211 4.726020 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102870 7.257721 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026738 7.446677 2.476205 9.327947 8.824139 28 C 10.272508 10.047953 3.777796 11.631088 11.431682 29 C 9.340708 8.603734 3.756219 10.622171 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220752 31 C 11.727428 11.051835 5.697013 13.031871 12.416593 32 H 2.753926 3.832462 4.316582 3.980426 4.803247 33 H 4.122447 4.470816 3.570089 5.448030 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579858 3.813005 4.066253 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581054 4.600169 4.332201 5.546785 5.559258 38 H 3.984456 2.885439 4.845003 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064411 3.955764 5.098714 43 H 7.547695 8.272066 2.218151 8.899716 9.537152 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233678 9.480848 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836128 47 H 11.216983 11.087230 4.657331 12.584794 12.469892 48 H 9.665548 8.670944 4.626316 10.889433 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807847 2.538196 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910516 3.036307 11.050022 1.402751 9.138034 27 C 7.909295 3.766187 9.655550 1.402996 7.705316 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056412 4.950161 10.877014 2.424381 8.658306 30 C 10.014961 5.216380 12.062681 2.800119 9.744620 31 C 11.244030 6.622183 13.321774 4.229540 10.822227 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568850 3.887185 34 H 2.649697 4.450335 5.155369 5.915380 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445235 36 H 5.965827 5.804169 4.341032 6.371066 6.410206 37 H 6.875440 4.703482 5.955919 5.380501 7.494788 38 H 3.677342 5.577222 5.089497 5.509245 3.140626 39 H 4.578569 7.200832 3.377344 7.303192 4.142002 40 H 4.608507 8.508620 2.163202 9.947131 5.903385 41 H 5.545268 9.382659 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799570 8.189708 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473988 5.779869 8.548411 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557768 46 H 7.242833 4.021115 8.730739 2.146168 6.928787 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348606 5.891266 11.011171 3.410030 8.717575 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683120 4.819736 6.764279 6.054502 6.927089 34 H 6.965085 6.346865 8.177154 7.655801 8.485122 35 H 6.172734 4.650598 7.109580 5.830331 6.966607 36 H 7.656124 6.331360 8.708011 7.563903 8.671660 37 H 6.517114 5.586020 7.614801 6.830791 7.755654 38 H 6.852659 5.113928 7.689453 6.183326 7.402096 39 H 8.698082 6.868170 9.566556 7.931481 9.229649 40 H 11.132538 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359368 12.045104 10.421788 11.726094 42 H 9.227382 8.454271 10.345834 9.660457 10.545995 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726283 8.140562 10.438746 8.973587 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845521 2.588695 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488743 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547380 3.469929 3.467150 39 H 10.368893 4.279432 4.505827 4.629358 3.472627 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856726 5.778099 6.575076 6.176300 5.531639 42 H 11.823681 4.719350 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216321 5.924738 44 H 11.079104 6.855833 4.775705 5.182992 7.043041 45 H 4.584758 6.848551 5.916258 7.000641 6.630347 46 H 4.602419 5.546944 4.307105 5.827723 3.809063 47 H 2.670549 8.961739 7.668964 9.029382 8.125001 48 H 2.672845 8.031246 6.531334 8.177532 6.058461 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081171 4.634549 2.417972 0.000000 40 H 5.014510 6.217109 6.009883 4.953523 0.000000 41 H 4.478887 6.250604 4.754095 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239778 4.198417 43 H 6.851317 5.681491 6.554665 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965639 6.714214 7.399034 9.219552 11.192504 46 H 5.501224 4.985442 4.180647 5.836432 9.387943 47 H 9.694047 8.522956 8.729783 10.630680 13.272386 48 H 7.810844 7.252994 6.257836 7.893429 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300122 2.293881 10.228303 0.000000 46 H 8.327659 7.851341 4.769598 7.336177 4.296035 47 H 13.103417 11.190450 4.728488 11.396053 2.463270 48 H 10.347334 10.043503 6.330154 8.910783 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834504274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290895613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2406 768. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 -0.000000016 -0.000000136 -0.000000333 2 9 0.000000129 -0.000000036 0.000000099 3 9 -0.000000216 0.000000864 0.000000491 4 8 0.000000046 0.000000377 0.000000123 5 7 0.000000401 0.000000038 0.000000544 6 7 0.000000006 0.000000026 -0.000000271 7 7 -0.000000040 -0.000000094 0.000000458 8 7 0.000000035 -0.000000081 0.000000698 9 7 -0.000000035 -0.000000457 -0.000000651 10 6 -0.000000055 0.000000209 0.000000130 11 6 -0.000000035 -0.000000032 -0.000000195 12 6 0.000000191 -0.000000129 0.000000293 13 6 -0.000000136 0.000000304 0.000000358 14 6 -0.000000350 0.000000232 -0.000000406 15 6 -0.000000088 -0.000000604 -0.000000304 16 6 -0.000000012 0.000000233 0.000000297 17 6 -0.000000220 0.000000620 0.000000207 18 6 0.000000108 -0.000000301 -0.000000328 19 6 -0.000000059 0.000000416 0.000000299 20 6 -0.000000245 0.000000806 0.000000362 21 6 0.000000472 0.000000163 0.000000917 22 6 0.000000209 -0.000000969 -0.000000658 23 6 -0.000000145 0.000000702 0.000000468 24 6 -0.000000079 -0.000000429 -0.000000484 25 6 0.000000705 0.000000656 0.000001344 26 6 0.000000047 -0.000000707 -0.000000650 27 6 -0.000000014 -0.000000171 -0.000000317 28 6 0.000000073 -0.000000681 -0.000000685 29 6 -0.000000134 -0.000000214 -0.000000411 30 6 -0.000000086 -0.000000491 -0.000000519 31 6 -0.000000067 -0.000000383 -0.000000526 32 1 -0.000000106 -0.000000061 -0.000000205 33 1 0.000000197 -0.000000205 0.000000225 34 1 0.000000242 -0.000000246 0.000000246 35 1 -0.000000321 0.000000318 -0.000000400 36 1 -0.000000366 0.000000386 -0.000000351 37 1 -0.000000344 0.000000126 -0.000000618 38 1 0.000000024 0.000000321 0.000000357 39 1 -0.000000243 0.000000696 0.000000258 40 1 0.000000009 0.000000334 0.000000349 41 1 -0.000000303 0.000001032 0.000000446 42 1 0.000000382 -0.000000134 0.000000789 43 1 0.000000231 -0.000000928 -0.000000533 44 1 0.000000252 0.000000443 0.000001105 45 1 0.000000131 -0.000000925 -0.000000649 46 1 -0.000000112 0.000000002 -0.000000291 47 1 0.000000088 -0.000000892 -0.000000741 48 1 -0.000000151 0.000000004 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000064 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 4.55D-11 DEPred=-1.73D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.01571005D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.204073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671825 2.621710 2 9 0 -3.554163 -0.958765 1.771970 3 9 0 -6.963783 -0.889621 -1.441927 4 8 0 -0.771346 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745696 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827007 2.687794 -0.372887 8 7 0 -3.686372 3.488526 0.624269 9 7 0 8.584636 0.992328 -1.721467 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931948 -0.771248 0.483799 17 6 0 -3.423574 -0.236797 -1.772292 18 6 0 2.643292 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761711 -0.391413 -2.121646 21 6 0 -3.218926 2.462676 1.314804 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574165 0.501537 25 6 0 -2.805266 3.579434 -0.398390 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253790 0.657965 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238216 -0.655516 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545339 -2.022938 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385042 1.985319 35 1 0 -0.124131 -2.144607 -1.658511 36 1 0 -1.791736 -2.677206 -1.356485 37 1 0 -0.434535 -3.527916 -0.590874 38 1 0 -0.965734 1.199982 -1.302743 39 1 0 -2.690568 0.027769 -2.526460 40 1 0 -5.988684 -1.203345 0.958390 41 1 0 -5.104451 -0.247470 -3.140509 42 1 0 -3.640792 2.041829 2.216517 43 1 0 3.077528 -1.238504 3.243619 44 1 0 -2.874533 4.321612 -1.181341 45 1 0 5.129670 -1.052007 2.235704 46 1 0 3.029790 -0.028319 -1.369637 47 1 0 7.251799 -0.321683 1.220371 48 1 0 5.173430 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440682 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998681 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322107 8.681569 3.059372 4.790865 7 N 5.881573 4.569559 6.350371 2.794801 1.350379 8 N 7.089611 4.594898 5.846260 4.737954 2.188973 9 N 9.349290 12.781287 15.664393 9.398596 11.012350 10 C 3.820454 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366440 2.394038 3.813387 12 C 3.595793 2.905839 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155612 6.402099 2.813291 4.995240 15 C 1.751119 4.152741 7.824660 2.990880 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749909 3.607566 18 C 2.538546 6.235586 9.933945 4.302822 5.604724 19 C 6.536339 2.339567 2.346901 4.867276 4.346967 20 C 7.380438 4.115860 2.357828 4.138261 4.575354 21 C 5.875428 3.468089 5.732488 4.168685 1.342215 22 C 1.714180 5.991258 10.126174 5.050911 5.788781 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978295 7.599000 11.068319 5.074720 6.554347 25 C 7.021848 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710995 27 C 4.964231 7.993882 10.970887 4.760763 6.591994 28 C 6.083331 9.967771 13.469718 7.361044 8.720230 29 C 6.283833 9.351894 12.177674 5.927709 7.744645 30 C 6.763163 10.262514 13.379633 7.139472 8.738380 31 C 8.188649 11.647216 14.626435 8.360955 9.972909 32 H 2.800027 2.384945 6.071038 3.308502 4.055945 33 H 3.263170 3.879402 7.413987 2.555991 2.075308 34 H 3.271463 2.285878 6.394991 3.353957 2.058681 35 H 4.393232 4.993951 6.957208 2.513476 5.170051 36 H 4.824480 3.980756 5.472918 3.098702 5.121836 37 H 3.893432 4.681415 7.093375 3.842265 5.910776 38 H 5.155361 4.562238 6.353141 0.976425 2.469877 39 H 6.418759 4.493945 4.503130 2.326635 3.857006 40 H 6.952592 2.578492 2.609744 5.840173 5.030386 41 H 8.334066 5.200171 2.598972 4.761446 5.393758 42 H 5.761688 3.034582 5.746292 4.830502 2.129496 43 H 2.451894 6.798774 11.086207 6.084874 6.591287 44 H 7.968114 6.088212 6.629240 4.586615 3.127186 45 H 4.444326 8.696706 12.641319 6.965191 7.982991 46 H 4.883529 7.354173 10.030881 3.813592 5.903820 47 H 6.790837 10.838770 14.473878 8.408010 9.645204 48 H 7.106841 9.817249 12.278598 6.077090 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634640 12.740138 0.000000 10 C 3.179291 2.946702 4.380057 10.275986 0.000000 11 C 2.480918 4.441429 5.821284 10.016627 1.556886 12 C 3.535543 2.417334 3.596274 10.313185 1.549554 13 C 4.624161 3.312939 4.119674 11.709761 1.531703 14 C 3.005869 5.362142 6.863079 10.066804 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492510 4.138799 4.269158 12.831145 2.571201 17 C 5.436372 3.613944 4.437409 12.071057 2.543257 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824707 5.032820 4.720262 14.123171 3.861224 20 C 6.778789 4.599147 4.873431 13.423853 3.838360 21 C 6.033224 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414441 7.919998 7.772181 4.748265 23 C 7.356619 5.202485 4.986709 14.370200 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767391 27 C 2.822394 6.432182 8.561850 4.835151 5.497376 28 C 4.866611 8.728561 10.688990 3.509380 7.856298 29 C 4.206440 7.441851 9.605066 3.512157 6.788260 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766425 1.163035 9.183521 32 H 3.327502 4.929213 5.928083 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330943 2.162197 34 H 3.973510 3.297852 3.919329 10.965393 2.202718 35 H 2.756947 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454533 6.747539 11.012165 2.760225 37 H 3.260156 6.373503 7.828248 10.151664 3.496611 38 H 3.737458 1.954484 4.043845 9.561799 1.929021 39 H 5.191934 3.529780 4.784930 11.344981 2.702397 40 H 7.569073 5.850881 5.236977 14.979461 4.725561 41 H 7.516983 5.197802 5.490189 13.818171 4.710259 42 H 6.364525 3.226779 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761916 44 H 7.130100 2.102444 2.147869 11.945225 4.873142 45 H 4.091331 8.317825 10.046679 5.636959 7.075455 46 H 2.442588 5.653252 7.839049 5.658782 4.695861 47 H 5.834818 9.696398 11.598129 3.486759 8.845932 48 H 4.840888 7.556557 9.770855 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857398 4.481197 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447792 4.372078 2.449344 4.878693 5.821726 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798989 2.525110 3.396477 5.990202 5.385978 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132153 26 C 6.151214 6.637907 8.276405 6.579980 4.721816 27 C 5.188905 5.691294 6.947877 5.362873 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549920 6.958955 8.211046 6.628858 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634233 8.980401 7.705778 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168283 5.049473 3.426655 5.672215 6.472994 41 H 5.608805 5.716213 3.426369 5.364924 6.998278 42 H 4.959779 2.864006 3.700770 6.235149 5.545709 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979216 45 H 6.339364 6.839661 8.562711 6.878841 4.850318 46 H 4.528530 5.065598 6.081782 4.610950 3.695193 47 H 8.283083 8.673914 10.361686 8.623982 6.869058 48 H 7.013781 7.379100 8.447621 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105995 6.802415 4.128205 4.726013 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579968 4.102868 7.257719 5.179115 4.750254 26 C 9.090147 9.070492 2.508880 10.458050 10.443120 27 C 8.026729 7.446674 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340701 8.603733 3.756219 10.622166 9.967675 30 C 10.389083 9.843687 4.267621 11.710036 11.220755 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753923 3.832462 4.316582 3.980423 4.803246 33 H 4.122446 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173434 4.657469 4.199275 5.170901 35 H 4.579856 3.813006 4.066254 5.604463 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332200 5.546783 5.559259 38 H 3.984458 2.885444 4.844999 5.035187 4.196734 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316697 4.598903 7.064412 3.955755 5.098704 43 H 7.547694 8.272068 2.218150 8.899716 9.537153 44 H 5.461506 4.629229 7.980418 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469274 2.659850 8.498592 7.836124 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670941 4.626316 10.889426 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231828 7.962363 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138062 27 C 7.909262 3.766182 9.655547 1.402996 7.705276 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056381 4.950157 10.877012 2.424381 8.658269 30 C 10.014957 5.216377 12.062682 2.800118 9.744614 31 C 11.244025 6.622180 13.321775 4.229539 10.822219 32 H 4.794928 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296460 4.862257 5.744742 4.853032 6.445233 36 H 5.965823 5.804168 4.341031 6.371068 6.410205 37 H 6.875436 4.703480 5.955919 5.380501 7.494787 38 H 3.677339 5.577220 5.089501 5.509241 3.140625 39 H 4.578563 7.200834 3.377344 7.303194 4.141999 40 H 4.608503 8.508618 2.163202 9.947128 5.903387 41 H 5.545261 9.382661 2.145225 9.744565 5.239338 42 H 1.080819 6.883921 4.799559 8.189708 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473989 5.779870 8.548408 1.081036 45 H 9.104949 2.747014 11.315089 2.163251 9.557818 46 H 7.242771 4.021109 8.730733 2.146168 6.928714 47 H 10.835019 5.085874 13.139145 3.409993 10.907962 48 H 9.348555 5.891260 11.011168 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819704 6.764296 6.054474 6.927084 34 H 6.965101 6.346842 8.177166 7.655780 8.485117 35 H 6.172719 4.650624 7.109570 5.830354 6.966613 36 H 7.656110 6.331380 8.708001 7.563923 8.671665 37 H 6.517090 5.586050 7.614783 6.830819 7.755658 38 H 6.852670 5.113903 7.689462 6.183305 7.402091 39 H 8.698087 6.868169 9.566562 7.931481 9.229653 40 H 11.132540 10.166389 12.354934 11.488464 12.522098 41 H 11.131428 9.359369 12.045108 10.421790 11.726097 42 H 9.227409 8.454241 10.345856 9.660429 10.545992 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726311 8.140521 10.438771 8.973548 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318473 0.000000 34 H 9.845516 2.588693 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563013 4.032642 2.547377 3.469928 3.467151 39 H 10.368897 4.279434 4.505828 4.629359 3.472629 40 H 13.870785 4.519246 6.127351 4.671392 6.490542 41 H 12.856731 5.778098 6.575076 6.176300 5.531639 42 H 11.823677 4.719345 3.650930 2.549127 6.701417 43 H 6.632341 5.176370 4.580338 5.216322 5.924738 44 H 11.079096 6.855831 4.775704 5.182992 7.043038 45 H 4.584758 6.848540 5.916299 7.000671 6.630317 46 H 4.602419 5.546954 4.307046 5.827682 3.809112 47 H 2.670549 8.961733 7.668994 9.029403 8.124982 48 H 2.672845 8.031254 6.531292 8.177500 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810607 0.000000 39 H 3.081174 4.634552 2.417978 0.000000 40 H 5.014508 6.217107 6.009886 4.953523 0.000000 41 H 4.478888 6.250606 4.754101 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239770 4.198408 43 H 6.851318 5.681490 6.554662 8.256403 9.349850 44 H 7.084249 8.241197 3.660987 4.503363 6.693395 45 H 7.965610 6.714167 7.399055 9.219557 11.192507 46 H 5.501262 4.985499 4.180599 5.836427 9.387932 47 H 9.694029 8.522926 8.729800 10.630687 13.272390 48 H 7.810876 7.253039 6.257803 7.893428 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006739 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300172 2.293896 10.228355 0.000000 46 H 8.327658 7.851285 4.769587 7.336102 4.296035 47 H 13.103422 11.190489 4.728492 11.396096 2.463271 48 H 10.347336 10.043456 6.330142 8.910716 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841499883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297890492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001139 -0.000000436 2 9 0.000000052 -0.000000039 0.000000257 3 9 -0.000000188 0.000000878 0.000000516 4 8 -0.000000259 0.000000186 0.000000135 5 7 0.000000101 0.000000004 0.000000626 6 7 -0.000000103 -0.000000489 -0.000000420 7 7 0.000000524 0.000000619 0.000001042 8 7 0.000000816 0.000000583 0.000001433 9 7 -0.000000090 -0.000000412 -0.000000576 10 6 0.000000026 0.000000067 0.000000091 11 6 -0.000000172 0.000000046 -0.000000224 12 6 0.000000158 -0.000000033 0.000000287 13 6 0.000000019 0.000000371 0.000000036 14 6 -0.000000240 0.000000233 -0.000000378 15 6 0.000000011 0.000000263 -0.000000292 16 6 -0.000000006 0.000000247 0.000000160 17 6 -0.000000122 0.000000629 0.000000392 18 6 -0.000000046 -0.000000633 -0.000000526 19 6 -0.000000049 0.000000411 0.000000373 20 6 -0.000000197 0.000000809 0.000000419 21 6 0.000000203 -0.000000177 0.000000595 22 6 0.000000029 -0.000000294 -0.000000242 23 6 -0.000000177 0.000000696 0.000000344 24 6 0.000000095 -0.000000486 -0.000000454 25 6 -0.000000264 -0.000000158 0.000000450 26 6 0.000000098 -0.000000674 -0.000000551 27 6 -0.000000138 -0.000000241 -0.000000443 28 6 0.000000026 -0.000000709 -0.000000575 29 6 -0.000000062 -0.000000178 -0.000000426 30 6 0.000000028 -0.000000395 -0.000000562 31 6 -0.000000025 -0.000000493 -0.000000646 32 1 -0.000000015 -0.000000100 -0.000000254 33 1 0.000000225 -0.000000206 0.000000255 34 1 0.000000223 -0.000000228 0.000000250 35 1 -0.000000344 0.000000312 -0.000000370 36 1 -0.000000335 0.000000421 -0.000000300 37 1 -0.000000363 0.000000151 -0.000000618 38 1 -0.000000043 0.000000315 0.000000293 39 1 -0.000000203 0.000000714 0.000000287 40 1 -0.000000017 0.000000324 0.000000354 41 1 -0.000000312 0.000001029 0.000000452 42 1 0.000000417 -0.000000098 0.000000701 43 1 0.000000185 -0.000000858 -0.000000497 44 1 0.000000306 0.000000490 0.000001111 45 1 0.000000133 -0.000000843 -0.000000703 46 1 -0.000000129 -0.000000035 -0.000000271 47 1 0.000000108 -0.000000863 -0.000000735 48 1 -0.000000160 -0.000000017 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000079 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.55D-11 DEPred=-2.20D-11 R= 7.01D-01 Trust test= 7.01D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.59664643D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11969 0.00000 0.00000 0.00001 0.00001 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01533 -0.00000 0.00000 -0.00001 -0.00001 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00001 0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00001 -0.00001 -2.99024 D19 0.15695 0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00408 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00001 0.00001 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 -0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00001 0.00001 -2.23421 D66 0.92591 -0.00000 0.00000 -0.00000 -0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00001 0.00001 -0.14627 D68 3.01386 -0.00000 0.00000 -0.00000 -0.00000 3.01385 D69 -0.00313 0.00000 0.00000 -0.00000 -0.00000 -0.00313 D70 3.13009 -0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13257 D74 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D86 -3.12450 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00001 0.00001 3.12844 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00005 -0.00005 -2.95725 D90 0.18738 -0.00000 0.00000 -0.00005 -0.00005 0.18733 D91 0.20198 -0.00000 0.00000 -0.00005 -0.00005 0.20193 D92 -2.93662 -0.00000 0.00000 -0.00005 -0.00005 -2.93667 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.997378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671849 2.621702 2 9 0 -3.554168 -0.958771 1.771966 3 9 0 -6.963782 -0.889613 -1.441936 4 8 0 -0.771348 0.245919 -1.229450 5 7 0 -2.101969 1.983028 0.745708 6 7 0 1.547139 -1.082997 0.259974 7 7 0 -1.827009 2.687798 -0.372870 8 7 0 -3.686368 3.488531 0.624296 9 7 0 8.584636 0.992322 -1.721474 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771249 0.483796 17 6 0 -3.423572 -0.236789 -1.772292 18 6 0 2.643293 -0.980274 1.083770 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761708 -0.391403 -2.121650 21 6 0 -3.218925 2.462674 1.314822 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805270 3.579437 -0.398370 26 6 0 5.127239 -0.656735 1.224544 27 6 0 3.959580 -0.086135 -0.813464 28 6 0 6.326035 -0.253738 0.657981 29 6 0 5.153749 0.318090 -1.390305 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050765 33 1 0 -0.293428 1.048735 1.149663 34 1 0 -1.717347 0.385034 1.985323 35 1 0 -0.124128 -2.144596 -1.658520 36 1 0 -1.791734 -2.677197 -1.356498 37 1 0 -0.434534 -3.527911 -0.590891 38 1 0 -0.965739 1.199987 -1.302738 39 1 0 -2.690565 0.027780 -2.526458 40 1 0 -5.988687 -1.203347 0.958381 41 1 0 -5.104446 -0.247456 -3.140513 42 1 0 -3.640789 2.041824 2.216535 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874537 4.321620 -1.181316 45 1 0 5.129658 -1.051906 2.235740 46 1 0 3.029805 -0.028415 -1.369672 47 1 0 7.251785 -0.321588 1.220403 48 1 0 5.173443 0.698060 -2.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440691 0.000000 3 F 8.749959 4.686088 0.000000 4 O 4.561881 4.266598 6.299271 0.000000 5 N 4.998692 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322113 8.681571 3.059376 4.790870 7 N 5.881584 4.569559 6.350371 2.794803 1.350379 8 N 7.089622 4.594902 5.846273 4.737959 2.188973 9 N 9.349293 12.781293 15.664390 9.398598 11.012357 10 C 3.820458 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124266 6.366441 2.394038 3.813389 12 C 3.595803 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422604 2.827449 14 C 3.952135 4.155617 6.402100 2.813289 4.995241 15 C 1.751119 4.152746 7.824662 2.990882 4.283516 16 C 5.221351 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235591 9.933947 4.302825 5.604726 19 C 6.536345 2.339566 2.346901 4.867273 4.346968 20 C 7.380441 4.115860 2.357828 4.138257 4.575355 21 C 5.875439 3.468091 5.732495 4.168688 1.342215 22 C 1.714180 5.991262 10.126174 5.050912 5.788780 23 C 7.489453 3.597265 1.340750 4.996212 4.862263 24 C 3.978296 7.599005 11.068320 5.074723 6.554350 25 C 7.021859 5.085915 6.193114 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710971 27 C 4.964234 7.993895 10.970889 4.760776 6.592028 28 C 6.083332 9.967770 13.469715 7.361040 8.720211 29 C 6.283836 9.351906 12.177675 5.927719 7.744676 30 C 6.763166 10.262520 13.379632 7.139474 8.738386 31 C 8.188652 11.647221 14.626433 8.360958 9.972916 32 H 2.800027 2.384952 6.071041 3.308501 4.055947 33 H 3.263180 3.879403 7.413987 2.555993 2.075309 34 H 3.271474 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993955 6.957209 2.513475 5.170053 36 H 4.824477 3.980760 5.472919 3.098699 5.121837 37 H 3.893426 4.681420 7.093376 3.842264 5.910777 38 H 5.155370 4.562237 6.353135 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326630 3.857008 40 H 6.952599 2.578492 2.609744 5.840171 5.030387 41 H 8.334069 5.200172 2.598972 4.761441 5.393760 42 H 5.761698 3.034587 5.746304 4.830505 2.129496 43 H 2.451892 6.798777 11.086208 6.084875 6.591287 44 H 7.968125 6.088210 6.629238 4.586617 3.127187 45 H 4.444326 8.696700 12.641319 6.965182 7.982947 46 H 4.883532 7.354192 10.030885 3.813618 5.903883 47 H 6.790837 10.838766 14.473875 8.408002 9.645170 48 H 7.106844 9.817265 12.278599 6.077106 8.032516 6 7 8 9 10 6 N 0.000000 7 N 5.099438 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634648 12.740143 0.000000 10 C 3.179294 2.946704 4.380062 10.275988 0.000000 11 C 2.480919 4.441431 5.821289 10.016625 1.556886 12 C 3.535547 2.417335 3.596275 10.313191 1.549554 13 C 4.624163 3.312941 4.119684 11.709762 1.531702 14 C 3.005867 5.362144 6.863086 10.066798 2.545156 15 C 1.295822 4.891483 6.452983 8.858219 2.527076 16 C 5.492513 4.138800 4.269166 12.831147 2.571201 17 C 5.436372 3.613946 4.437421 12.071054 2.543256 18 C 1.375043 5.963233 7.761826 6.860035 4.371308 19 C 6.824710 5.032819 4.720271 14.123172 3.861225 20 C 6.778789 4.599148 4.873445 13.423849 3.838359 21 C 6.033229 2.199185 1.322011 12.276199 3.504233 22 C 2.313607 6.414441 7.919995 7.772184 4.748264 23 C 7.356621 5.202485 4.986722 14.370198 4.327774 24 C 2.446590 6.672724 8.631299 5.392573 5.466036 25 C 6.412111 1.323882 1.352939 11.754732 4.038002 26 C 3.732186 7.880305 9.758237 4.832391 6.767385 27 C 2.822388 6.432220 8.561888 4.835152 5.497386 28 C 4.866614 8.728541 10.688963 3.509380 7.856293 29 C 4.206435 7.441886 9.605102 3.512157 6.788268 30 C 5.059975 8.535946 10.622202 2.592457 7.869072 31 C 6.455178 9.663380 11.766430 1.163035 9.183523 32 H 3.327501 4.929216 5.928090 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330949 2.162198 34 H 3.973514 3.297852 3.919329 10.965400 2.202718 35 H 2.756945 5.282493 7.045064 9.256716 2.813202 36 H 4.037639 5.454534 6.747547 11.012158 2.760224 37 H 3.260154 6.373505 7.828254 10.151658 3.496611 38 H 3.737465 1.954488 4.043849 9.561806 1.929021 39 H 5.191932 3.529782 4.784942 11.344976 2.702395 40 H 7.569077 5.850881 5.236984 14.979463 4.725561 41 H 7.516982 5.197803 5.490203 13.818165 4.710258 42 H 6.364530 3.226778 2.151805 12.886830 3.901787 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130106 2.102444 2.147869 11.945234 4.873144 45 H 4.091340 8.317780 10.046623 5.636957 7.075445 46 H 2.442577 5.653324 7.839119 5.658783 4.695882 47 H 5.834822 9.696362 11.598084 3.486759 8.845923 48 H 4.840881 7.556614 9.770914 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169301 3.068215 1.394733 3.857401 4.481200 17 C 3.548292 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447795 4.372079 2.449344 4.878695 5.821729 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798993 2.525110 3.396483 5.990207 5.385981 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151219 6.637890 8.276401 6.579995 4.721820 27 C 5.188900 5.691320 6.947884 5.362850 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549914 6.958979 8.211052 6.628837 5.493886 30 C 7.514187 7.898432 9.341687 7.676710 6.294983 31 C 8.887421 9.217870 10.634233 8.980395 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174952 2.608767 34 H 2.741322 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412246 2.710992 3.772948 3.728035 39 H 3.724197 3.888080 2.128570 3.580768 4.896370 40 H 5.168286 5.049474 3.426655 5.672218 6.472998 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959784 2.864006 3.700779 6.235155 5.545712 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339374 6.839629 8.562704 6.878872 4.850325 46 H 4.528520 5.065647 6.081795 4.610907 3.695186 47 H 8.283089 8.673891 10.361679 8.624001 6.869062 48 H 7.013772 7.379136 8.447629 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414274 4.106003 6.802416 4.128211 4.726021 22 C 6.631155 7.236338 1.373161 7.992097 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862450 7.702588 1.467792 9.215988 9.078859 25 C 4.579967 4.102870 7.257722 5.179113 4.750254 26 C 9.090145 9.070488 2.508881 10.458048 10.443116 27 C 8.026738 7.446676 2.476205 9.327947 8.824138 28 C 10.272508 10.047953 3.777796 11.631088 11.431682 29 C 9.340709 8.603734 3.756219 10.622172 9.967674 30 C 10.389085 9.843684 4.267622 11.710037 11.220752 31 C 11.727429 11.051834 5.697013 13.031871 12.416593 32 H 2.753927 3.832462 4.316582 3.980427 4.803247 33 H 4.122447 4.470816 3.570090 5.448030 5.721976 34 H 2.914798 4.173433 4.657471 4.199276 5.170901 35 H 4.579859 3.813004 4.066253 5.604465 4.979490 36 H 3.405855 2.965025 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559258 38 H 3.984456 2.885438 4.845004 5.035183 4.196727 39 H 3.352777 1.084464 6.519198 3.869825 2.151562 40 H 2.154554 3.869190 8.635772 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316706 4.598913 7.064412 3.955765 5.098715 43 H 7.547695 8.272066 2.218151 8.899717 9.537152 44 H 5.461505 4.629232 7.980422 5.938690 5.163161 45 H 9.233679 9.480848 2.741200 10.605514 10.828769 46 H 7.242457 6.469281 2.659850 8.498603 7.836128 47 H 11.216984 11.087230 4.657331 12.584795 12.469892 48 H 9.665548 8.670944 4.626316 10.889433 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713796 8.820789 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638332 5.231827 7.962367 0.000000 26 C 8.910516 3.036307 11.050022 1.402751 9.138035 27 C 7.909296 3.766187 9.655550 1.402996 7.705318 28 C 9.945682 4.417375 12.136946 2.424393 9.959409 29 C 9.056413 4.950161 10.877014 2.424381 8.658307 30 C 10.014961 5.216380 12.062681 2.800119 9.744621 31 C 11.244030 6.622183 13.321774 4.229540 10.822228 32 H 4.794934 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760955 6.105836 4.568851 3.887185 34 H 2.649697 4.450336 5.155369 5.915381 4.131559 35 H 6.296464 4.862257 5.744742 4.853030 6.445234 36 H 5.965828 5.804169 4.341031 6.371066 6.410205 37 H 6.875440 4.703482 5.955919 5.380500 7.494788 38 H 3.677342 5.577223 5.089495 5.509247 3.140626 39 H 4.578570 7.200831 3.377344 7.303191 4.142002 40 H 4.608508 8.508621 2.163202 9.947132 5.903384 41 H 5.545269 9.382659 2.145225 9.744563 5.239339 42 H 1.080819 6.883918 4.799571 8.189709 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473988 5.779869 8.548412 1.081036 45 H 9.104899 2.747009 11.315088 2.163252 9.557769 46 H 7.242834 4.021115 8.730739 2.146168 6.928789 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348607 5.891266 11.011171 3.410030 8.717576 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683120 4.819738 6.764279 6.054503 6.927089 34 H 6.965086 6.346866 8.177155 7.655802 8.485123 35 H 6.172734 4.650598 7.109580 5.830330 6.966607 36 H 7.656124 6.331359 8.708011 7.563902 8.671660 37 H 6.517114 5.586018 7.614801 6.830790 7.755653 38 H 6.852660 5.113929 7.689454 6.183328 7.402097 39 H 8.698081 6.868170 9.566555 7.931480 9.229648 40 H 11.132539 10.166397 12.354933 11.488471 12.522101 41 H 11.131424 9.359368 12.045103 10.421787 11.726093 42 H 9.227382 8.454272 10.345834 9.660458 10.545996 43 H 2.935380 4.308819 4.267098 5.311023 5.297217 44 H 9.726283 8.140564 10.438747 8.973588 10.097071 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588695 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533273 1.776454 37 H 9.063128 2.488743 4.898482 4.857327 1.774752 38 H 8.563019 4.032642 2.547381 3.469930 3.467150 39 H 10.368892 4.279432 4.505827 4.629358 3.472626 40 H 13.870788 4.519250 6.127352 4.671393 6.490544 41 H 12.856726 5.778098 6.575076 6.176300 5.531637 42 H 11.823682 4.719351 3.650928 2.549126 6.701422 43 H 6.632349 5.176369 4.580337 5.216322 5.924738 44 H 11.079105 6.855833 4.775706 5.182992 7.043040 45 H 4.584758 6.848551 5.916258 7.000641 6.630347 46 H 4.602419 5.546944 4.307107 5.827725 3.809061 47 H 2.670549 8.961739 7.668965 9.029382 8.125001 48 H 2.672845 8.031245 6.531336 8.177533 6.058460 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810606 0.000000 39 H 3.081169 4.634548 2.417971 0.000000 40 H 5.014510 6.217110 6.009882 4.953523 0.000000 41 H 4.478885 6.250603 4.754094 2.505922 4.300761 42 H 6.201188 7.013106 4.499985 5.239779 4.198418 43 H 6.851317 5.681491 6.554665 8.256400 9.349852 44 H 7.084249 8.241199 3.660989 4.503367 6.693392 45 H 7.965639 6.714214 7.399035 9.219552 11.192505 46 H 5.501223 4.985440 4.180648 5.836432 9.387944 47 H 9.694047 8.522957 8.729784 10.630679 13.272387 48 H 7.810843 7.252993 6.257837 7.893428 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006751 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588275 9.300122 2.293881 10.228303 0.000000 46 H 8.327658 7.851343 4.769598 7.336179 4.296035 47 H 13.103417 11.190450 4.728489 11.396053 2.463270 48 H 10.347333 10.043504 6.330154 8.910784 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832881629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8289273092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000150 -0.000000300 2 9 0.000000151 -0.000000038 0.000000048 3 9 -0.000000220 0.000000863 0.000000489 4 8 0.000000153 0.000000414 0.000000133 5 7 0.000000422 0.000000081 0.000000546 6 7 -0.000000033 0.000000192 -0.000000252 7 7 -0.000000186 -0.000000301 0.000000212 8 7 -0.000000198 -0.000000353 0.000000503 9 7 -0.000000042 -0.000000461 -0.000000651 10 6 -0.000000076 0.000000220 0.000000124 11 6 -0.000000028 -0.000000015 -0.000000195 12 6 0.000000211 -0.000000176 0.000000295 13 6 -0.000000187 0.000000296 0.000000429 14 6 -0.000000361 0.000000220 -0.000000428 15 6 -0.000000042 -0.000000865 -0.000000333 16 6 -0.000000020 0.000000232 0.000000339 17 6 -0.000000249 0.000000618 0.000000170 18 6 0.000000095 -0.000000221 -0.000000317 19 6 -0.000000051 0.000000416 0.000000293 20 6 -0.000000258 0.000000805 0.000000357 21 6 0.000000540 0.000000279 0.000001057 22 6 0.000000257 -0.000001184 -0.000000688 23 6 -0.000000144 0.000000700 0.000000475 24 6 -0.000000078 -0.000000399 -0.000000487 25 6 0.000001013 0.000000935 0.000001624 26 6 0.000000033 -0.000000720 -0.000000647 27 6 -0.000000003 -0.000000162 -0.000000315 28 6 0.000000082 -0.000000664 -0.000000703 29 6 -0.000000118 -0.000000224 -0.000000408 30 6 -0.000000092 -0.000000489 -0.000000533 31 6 -0.000000076 -0.000000382 -0.000000515 32 1 -0.000000130 -0.000000043 -0.000000192 33 1 0.000000202 -0.000000204 0.000000220 34 1 0.000000246 -0.000000257 0.000000243 35 1 -0.000000323 0.000000315 -0.000000397 36 1 -0.000000369 0.000000381 -0.000000358 37 1 -0.000000343 0.000000125 -0.000000614 38 1 0.000000034 0.000000330 0.000000385 39 1 -0.000000255 0.000000687 0.000000256 40 1 0.000000012 0.000000336 0.000000345 41 1 -0.000000304 0.000001033 0.000000444 42 1 0.000000384 -0.000000130 0.000000790 43 1 0.000000241 -0.000000950 -0.000000537 44 1 0.000000244 0.000000432 0.000001093 45 1 0.000000128 -0.000000931 -0.000000645 46 1 -0.000000112 0.000000003 -0.000000290 47 1 0.000000092 -0.000000894 -0.000000738 48 1 -0.000000151 0.000000003 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000100 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.32D-11 DEPred=-3.00D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.59568752D-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= 1.87245821D-03 Quartic linear search produced a step of -0.76767. Iteration 1 RMS(Cart)= 0.00004045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 -0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 0.00000 1.91152 A5 2.26871 0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 0.00000 1.93708 A12 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 -0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 0.00000 -0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 -0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 0.00000 2.15584 A42 2.13187 -0.00000 -0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 -0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 -0.00000 0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 -0.00000 0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 -0.00000 0.00000 2.09202 A54 1.92844 -0.00000 -0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 -0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.504400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671816 2.621714 2 9 0 -3.554167 -0.958761 1.771970 3 9 0 -6.963780 -0.889626 -1.441935 4 8 0 -0.771346 0.245912 -1.229450 5 7 0 -2.101971 1.983031 0.745696 6 7 0 1.547140 -1.082999 0.259977 7 7 0 -1.827011 2.687795 -0.372887 8 7 0 -3.686375 3.488528 0.624270 9 7 0 8.584637 0.992324 -1.721470 10 6 0 -1.491788 -0.228672 -0.118115 11 6 0 -0.879068 -1.600215 0.290955 12 6 0 -1.349061 0.787616 1.042878 13 6 0 -2.971507 -0.419825 -0.464533 14 6 0 -0.803572 -2.548628 -0.906776 15 6 0 0.480111 -1.430927 0.907704 16 6 0 -3.931950 -0.771247 0.483798 17 6 0 -3.423570 -0.236801 -1.772293 18 6 0 2.643293 -0.980268 1.083772 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761706 -0.391418 -2.121650 21 6 0 -3.218930 2.462677 1.314804 22 6 0 2.395879 -1.261410 2.404876 23 6 0 -5.668767 -0.737688 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805273 3.579432 -0.398393 26 6 0 5.127250 -0.656810 1.224517 27 6 0 3.959570 -0.086062 -0.813437 28 6 0 6.326047 -0.253812 0.657956 29 6 0 5.153738 0.318165 -1.390276 30 6 0 6.345017 0.238213 -0.655518 31 6 0 7.579642 0.653815 -1.243926 32 1 0 -1.545337 -2.022937 1.050779 33 1 0 -0.293428 1.048743 1.149656 34 1 0 -1.717346 0.385045 1.985321 35 1 0 -0.124131 -2.144607 -1.658507 36 1 0 -1.791735 -2.677209 -1.356479 37 1 0 -0.434533 -3.527915 -0.590868 38 1 0 -0.965737 1.199980 -1.302744 39 1 0 -2.690563 0.027764 -2.526460 40 1 0 -5.988686 -1.203344 0.958386 41 1 0 -5.104444 -0.247478 -3.140514 42 1 0 -3.640795 2.041831 2.216518 43 1 0 3.077526 -1.238477 3.243623 44 1 0 -2.874541 4.321610 -1.181344 45 1 0 5.129676 -1.052046 2.235688 46 1 0 3.029785 -0.028287 -1.369625 47 1 0 7.251806 -0.321722 1.220355 48 1 0 5.173425 0.698191 -2.406788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561874 4.266598 6.299273 0.000000 5 N 4.998680 3.437477 6.055994 2.947770 0.000000 6 N 2.562567 5.322113 8.681570 3.059374 4.790873 7 N 5.881572 4.569557 6.350369 2.794803 1.350379 8 N 7.089610 4.594896 5.846265 4.737957 2.188973 9 N 9.349289 12.781292 15.664391 9.398597 11.012357 10 C 3.820453 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595792 2.905839 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422605 2.827448 14 C 3.952140 4.155614 6.402097 2.813291 4.995241 15 C 1.751119 4.152746 7.824661 2.990880 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317146 17 C 6.224926 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235591 9.933945 4.302821 5.604727 19 C 6.536343 2.339567 2.346901 4.867274 4.346966 20 C 7.380439 4.115860 2.357828 4.138259 4.575355 21 C 5.875427 3.468086 5.732490 4.168686 1.342215 22 C 1.714180 5.991262 10.126174 5.050907 5.788776 23 C 7.489451 3.597265 1.340750 4.996213 4.862262 24 C 3.978295 7.599006 11.068318 5.074720 6.554352 25 C 7.021847 5.085913 6.193112 3.992477 2.086161 26 C 4.709569 8.703901 12.383747 6.452154 7.711010 27 C 4.964231 7.993884 10.970884 4.760760 6.591989 28 C 6.083331 9.967779 13.469718 7.361047 8.720244 29 C 6.283832 9.351896 12.177671 5.927707 7.744642 30 C 6.763163 10.262519 13.379631 7.139473 8.738386 31 C 8.188648 11.647221 14.626433 8.360956 9.972916 32 H 2.800028 2.384950 6.071041 3.308502 4.055945 33 H 3.263168 3.879403 7.413987 2.555991 2.075309 34 H 3.271462 2.285879 6.394993 3.353958 2.058681 35 H 4.393233 4.993952 6.957204 2.513475 5.170052 36 H 4.824480 3.980756 5.472915 3.098704 5.121837 37 H 3.893434 4.681418 7.093374 3.842265 5.910777 38 H 5.155360 4.562236 6.353136 0.976425 2.469879 39 H 6.418757 4.493945 4.503130 2.326632 3.857008 40 H 6.952597 2.578492 2.609744 5.840172 5.030385 41 H 8.334066 5.200171 2.598972 4.761443 5.393759 42 H 5.761687 3.034580 5.746298 4.830503 2.129496 43 H 2.451894 6.798777 11.086207 6.084868 6.591278 44 H 7.968113 6.088207 6.629235 4.586617 3.127186 45 H 4.444326 8.696717 12.641320 6.965195 7.983013 46 H 4.883528 7.354171 10.030876 3.813585 5.903804 47 H 6.790837 10.838780 14.473879 8.408015 9.645223 48 H 7.106840 9.817249 12.278593 6.077086 8.032456 6 7 8 9 10 6 N 0.000000 7 N 5.099441 0.000000 8 N 6.958537 2.256708 0.000000 9 N 7.599965 10.634647 12.740144 0.000000 10 C 3.179294 2.946703 4.380059 10.275988 0.000000 11 C 2.480918 4.441431 5.821286 10.016627 1.556886 12 C 3.535550 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312939 4.119678 11.709762 1.531702 14 C 3.005865 5.362144 6.863082 10.066804 2.545157 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492513 4.138798 4.269159 12.831147 2.571201 17 C 5.436371 3.613945 4.437415 12.071055 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371307 19 C 6.824710 5.032818 4.720263 14.123172 3.861224 20 C 6.778788 4.599147 4.873437 13.423850 3.838359 21 C 6.033232 2.199185 1.322011 12.276200 3.504230 22 C 2.313608 6.414436 7.919992 7.772179 4.748262 23 C 7.356620 5.202484 4.986714 14.370199 4.327774 24 C 2.446590 6.672726 8.631304 5.392572 5.466035 25 C 6.412114 1.323881 1.352939 11.754731 4.038001 26 C 3.732180 7.880345 9.758285 4.832391 6.767395 27 C 2.822396 6.432176 8.561844 4.835151 5.497374 28 C 4.866610 8.728577 10.689006 3.509380 7.856301 29 C 4.206442 7.441847 9.605062 3.512157 6.788258 30 C 5.059976 8.535946 10.622205 2.592457 7.869072 31 C 6.455179 9.663380 11.766431 1.163035 9.183523 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953564 2.712288 4.211968 9.330948 2.162197 34 H 3.973516 3.297852 3.919329 10.965398 2.202718 35 H 2.756944 5.282493 7.045060 9.256724 2.813202 36 H 4.037638 5.454536 6.747542 11.012165 2.760225 37 H 3.260150 6.373505 7.828251 10.151662 3.496611 38 H 3.737465 1.954487 4.043848 9.561804 1.929021 39 H 5.191931 3.529782 4.784938 11.344977 2.702396 40 H 7.569077 5.850879 5.236977 14.979463 4.725561 41 H 7.516981 5.197803 5.490197 13.818166 4.710258 42 H 6.364533 3.226778 2.151805 12.886830 3.901784 43 H 3.356844 7.249086 8.657710 7.743183 5.761912 44 H 7.130109 2.102444 2.147869 11.945235 4.873143 45 H 4.091328 8.317847 10.046703 5.636959 7.075460 46 H 2.442593 5.653234 7.839032 5.658782 4.695856 47 H 5.834817 9.696419 11.598152 3.486759 8.845937 48 H 4.840891 7.556546 9.770842 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857398 4.481200 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663321 4.366461 5.851267 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878692 5.821728 20 C 4.728290 4.801094 2.439602 4.668650 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480862 6.144152 4.781261 2.437300 23 C 5.069865 5.070175 2.796202 5.196088 6.514633 24 C 4.919869 5.476767 6.968532 5.316926 3.575894 25 C 5.569040 3.462953 4.003256 6.466712 6.132155 26 C 6.151212 6.637919 8.276408 6.579972 4.721815 27 C 5.188907 5.691290 6.947874 5.362878 4.108239 28 C 7.339017 7.755000 9.366539 7.651538 5.968496 29 C 6.549921 6.958953 8.211044 6.628863 5.493890 30 C 7.514188 7.898432 9.341686 7.676714 6.294983 31 C 8.887423 9.217870 10.634233 8.980400 7.705778 32 H 1.095419 2.817409 2.626804 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174953 2.608767 34 H 2.741322 1.088989 2.867493 4.219673 3.047595 35 H 2.160253 4.170836 3.536665 1.090859 2.731279 36 H 2.169542 4.237675 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710992 3.772950 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896369 40 H 5.168285 5.049473 3.426655 5.672215 6.472997 41 H 5.608803 5.716213 3.426368 5.364920 6.998276 42 H 4.959781 2.864005 3.700773 6.235151 5.545710 43 H 4.950126 5.342566 7.142228 5.831401 3.498589 44 H 6.420092 4.445600 4.796292 7.180840 6.979218 45 H 6.339360 6.839678 8.562714 6.878828 4.850315 46 H 4.528534 5.065587 6.081777 4.610963 3.695195 47 H 8.283081 8.673929 10.361689 8.623973 6.869057 48 H 7.013783 7.379094 8.447617 6.965369 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746605 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090457 2.427455 0.000000 21 C 3.414269 4.105999 6.802418 4.128206 4.726017 22 C 6.631155 7.236336 1.373161 7.992097 8.513363 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862449 7.702586 1.467792 9.215987 9.078858 25 C 4.579964 4.102868 7.257723 5.179110 4.750252 26 C 9.090152 9.070491 2.508880 10.458054 10.443118 27 C 8.026729 7.446669 2.476205 9.327939 8.824132 28 C 10.272515 10.047957 3.777795 11.631093 11.431685 29 C 9.340701 8.603728 3.756219 10.622165 9.967670 30 C 10.389085 9.843684 4.267620 11.710037 11.220752 31 C 11.727428 11.051835 5.697012 13.031871 12.416593 32 H 2.753926 3.832463 4.316581 3.980426 4.803247 33 H 4.122447 4.470816 3.570092 5.448030 5.721976 34 H 2.914799 4.173435 4.657472 4.199277 5.170903 35 H 4.579855 3.813000 4.066253 5.604461 4.979486 36 H 3.405852 2.965025 5.338905 4.190250 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984456 2.885439 4.845002 5.035183 4.196729 39 H 3.352777 1.084464 6.519196 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854886 3.402778 1.084561 42 H 3.316700 4.598909 7.064415 3.955758 5.098710 43 H 7.547694 8.272063 2.218149 8.899717 9.537150 44 H 5.461502 4.629229 7.980422 5.938686 5.163158 45 H 9.233690 9.480852 2.741198 10.605522 10.828770 46 H 7.242439 6.469267 2.659850 8.498588 7.836118 47 H 11.216995 11.087236 4.657330 12.584804 12.469897 48 H 9.665536 8.670935 4.626316 10.889423 9.998769 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807852 2.538194 9.735806 0.000000 25 C 2.086456 7.638327 5.231824 7.962370 0.000000 26 C 8.910559 3.036310 11.050025 1.402751 9.138080 27 C 7.909256 3.766180 9.655544 1.402996 7.705271 28 C 9.945720 4.417375 12.136950 2.424392 9.959449 29 C 9.056377 4.950154 10.877009 2.424381 8.658265 30 C 10.014963 5.216375 12.062681 2.800118 9.744622 31 C 11.244031 6.622178 13.321774 4.229539 10.822228 32 H 4.794929 4.236353 4.838304 5.688421 5.922336 33 H 3.253466 3.760951 6.105836 4.568854 3.887185 34 H 2.649698 4.450333 5.155371 5.915382 4.131559 35 H 6.296461 4.862260 5.744737 4.853031 6.445233 36 H 5.965824 5.804170 4.341028 6.371066 6.410205 37 H 6.875438 4.703484 5.955918 5.380498 7.494787 38 H 3.677341 5.577217 5.089496 5.509245 3.140626 39 H 4.578568 7.200829 3.377344 7.303189 4.142001 40 H 4.608502 8.508621 2.163202 9.947131 5.903381 41 H 5.545265 9.382657 2.145225 9.744561 5.239338 42 H 1.080819 6.883916 4.799565 8.189713 3.146438 43 H 7.554087 1.081048 9.791564 2.946807 8.431124 44 H 3.131292 8.473984 5.779866 8.548415 1.081036 45 H 9.104972 2.747017 11.315091 2.163251 9.557844 46 H 7.242755 4.021106 8.730728 2.146168 6.928696 47 H 10.835040 5.085876 13.139146 3.409993 10.907987 48 H 9.348544 5.891257 11.011164 3.410030 8.717501 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428317 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813216 6.126238 8.077302 7.504474 8.383432 33 H 5.683157 4.819700 6.764309 6.054471 6.927089 34 H 6.965112 6.346839 8.177177 7.655778 8.485122 35 H 6.172712 4.650630 7.109564 5.830360 6.966612 36 H 7.656103 6.331386 8.707996 7.563928 8.671664 37 H 6.517077 5.586057 7.614772 6.830824 7.755656 38 H 6.852680 5.113900 7.689472 6.183304 7.402096 39 H 8.698084 6.868163 9.566558 7.931475 9.229648 40 H 11.132545 10.166389 12.354939 11.488465 12.522100 41 H 11.131424 9.359363 12.045104 10.421784 11.726092 42 H 9.227424 8.454235 10.345870 9.660425 10.545997 43 H 2.935387 4.308805 4.267098 5.311009 5.297208 44 H 9.726329 8.140515 10.438789 8.973544 10.097072 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876150 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255810 4.713275 0.000000 36 H 9.946411 2.506725 4.733746 4.533272 1.776454 37 H 9.063132 2.488745 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629359 3.472623 40 H 13.870787 4.519249 6.127352 4.671394 6.490540 41 H 12.856726 5.778099 6.575076 6.176302 5.531633 42 H 11.823683 4.719346 3.650929 2.549126 6.701418 43 H 6.632339 5.176371 4.580328 5.216316 5.924741 44 H 11.079105 6.855831 4.775705 5.182992 7.043039 45 H 4.584759 6.848536 5.916320 7.000688 6.630304 46 H 4.602419 5.546957 4.307031 5.827673 3.809127 47 H 2.670549 8.961731 7.669011 9.029418 8.124974 48 H 2.672845 8.031256 6.531284 8.177494 6.058509 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810607 0.000000 39 H 3.081172 4.634549 2.417973 0.000000 40 H 5.014506 6.217108 6.009882 4.953523 0.000000 41 H 4.478885 6.250603 4.754096 2.505922 4.300761 42 H 6.201182 7.013102 4.499983 5.239775 4.198410 43 H 6.851321 5.681497 6.554656 8.256396 9.349853 44 H 7.084250 8.241198 3.660989 4.503365 6.693389 45 H 7.965598 6.714147 7.399067 9.219554 11.192514 46 H 5.501274 4.985515 4.180588 5.836419 9.387929 47 H 9.694020 8.522911 8.729812 10.630684 13.272396 48 H 7.810885 7.253050 6.257797 7.893421 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425158 7.546602 0.000000 44 H 5.448613 4.162932 9.269412 0.000000 45 H 11.588274 9.300194 2.293907 10.228381 0.000000 46 H 8.327651 7.851271 4.769581 7.336083 4.296034 47 H 13.103419 11.190508 4.728495 11.396121 2.463272 48 H 10.347330 10.043446 6.330136 8.910703 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489713 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839319343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295709977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000000385 -0.000000342 2 9 0.000000104 -0.000000041 0.000000140 3 9 -0.000000222 0.000000868 0.000000504 4 8 0.000000008 0.000000320 0.000000121 5 7 0.000000225 0.000000041 0.000000631 6 7 -0.000000151 -0.000000010 -0.000000302 7 7 0.000000122 0.000000051 0.000000472 8 7 0.000000206 -0.000000031 0.000000859 9 7 -0.000000082 -0.000000430 -0.000000599 10 6 -0.000000011 0.000000105 0.000000119 11 6 -0.000000099 0.000000011 -0.000000232 12 6 0.000000187 -0.000000085 0.000000293 13 6 -0.000000121 0.000000327 0.000000210 14 6 -0.000000299 0.000000212 -0.000000418 15 6 0.000000048 -0.000000343 -0.000000353 16 6 -0.000000027 0.000000236 0.000000272 17 6 -0.000000203 0.000000626 0.000000278 18 6 -0.000000028 -0.000000357 -0.000000443 19 6 -0.000000052 0.000000414 0.000000346 20 6 -0.000000248 0.000000802 0.000000410 21 6 0.000000451 0.000000089 0.000000899 22 6 0.000000217 -0.000000920 -0.000000457 23 6 -0.000000122 0.000000710 0.000000370 24 6 0.000000061 -0.000000457 -0.000000444 25 6 0.000000489 0.000000577 0.000001180 26 6 0.000000059 -0.000000612 -0.000000567 27 6 -0.000000097 -0.000000307 -0.000000431 28 6 0.000000024 -0.000000697 -0.000000610 29 6 -0.000000054 -0.000000200 -0.000000415 30 6 -0.000000005 -0.000000425 -0.000000551 31 6 -0.000000034 -0.000000455 -0.000000607 32 1 -0.000000086 -0.000000072 -0.000000218 33 1 0.000000227 -0.000000196 0.000000248 34 1 0.000000228 -0.000000264 0.000000246 35 1 -0.000000337 0.000000310 -0.000000375 36 1 -0.000000352 0.000000406 -0.000000332 37 1 -0.000000361 0.000000149 -0.000000611 38 1 0.000000010 0.000000323 0.000000359 39 1 -0.000000238 0.000000685 0.000000282 40 1 -0.000000004 0.000000327 0.000000350 41 1 -0.000000310 0.000001031 0.000000454 42 1 0.000000396 -0.000000099 0.000000741 43 1 0.000000222 -0.000000938 -0.000000523 44 1 0.000000276 0.000000454 0.000001091 45 1 0.000000118 -0.000000856 -0.000000674 46 1 -0.000000130 -0.000000014 -0.000000276 47 1 0.000000101 -0.000000864 -0.000000740 48 1 -0.000000160 -0.000000014 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 5.91D-12 DEPred=-2.50D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.51237093D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.051220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671839 2.621703 2 9 0 -3.554165 -0.958777 1.771964 3 9 0 -6.963783 -0.889610 -1.441934 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827008 2.687797 -0.372870 8 7 0 -3.686369 3.488526 0.624294 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906794 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934682 0.187750 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218925 2.462671 1.314822 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805265 3.579438 -0.398366 26 6 0 5.127237 -0.656728 1.224546 27 6 0 3.959581 -0.086140 -0.813466 28 6 0 6.326034 -0.253732 0.657984 29 6 0 5.153750 0.318085 -1.390307 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653811 -1.243930 32 1 0 -1.545339 -2.022944 1.050764 33 1 0 -0.293427 1.048732 1.149663 34 1 0 -1.717346 0.385030 1.985323 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677198 -1.356500 37 1 0 -0.434535 -3.527912 -0.590891 38 1 0 -0.965734 1.199989 -1.302735 39 1 0 -2.690567 0.027784 -2.526458 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104449 -0.247450 -3.140511 42 1 0 -3.640790 2.041820 2.216533 43 1 0 3.077525 -1.238520 3.243617 44 1 0 -2.874532 4.321621 -1.181313 45 1 0 5.129655 -1.051894 2.235745 46 1 0 3.029806 -0.028424 -1.369676 47 1 0 7.251782 -0.321578 1.220407 48 1 0 5.173445 0.698049 -2.406842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998682 3.437482 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059372 4.790866 7 N 5.881573 4.569560 6.350370 2.794802 1.350379 8 N 7.089611 4.594903 5.846266 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398596 11.012357 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595793 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824662 2.990880 4.283513 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346968 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875428 3.468093 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599002 11.068320 5.074719 6.554347 25 C 7.021848 5.085920 6.193117 3.992477 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710966 27 C 4.964234 7.993893 10.970890 4.760774 6.592029 28 C 6.083332 9.967767 13.469715 7.361036 8.720206 29 C 6.283836 9.351904 12.177676 5.927718 7.744678 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360955 9.972915 32 H 2.800027 2.384946 6.071040 3.308501 4.055945 33 H 3.263169 3.879403 7.413987 2.555992 2.075309 34 H 3.271463 2.285879 6.394990 3.353957 2.058681 35 H 4.393231 4.993951 6.957211 2.513476 5.170053 36 H 4.824479 3.980756 5.472920 3.098701 5.121837 37 H 3.893432 4.681414 7.093377 3.842265 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761688 3.034588 5.746298 4.830504 2.129497 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968114 6.088214 6.629241 4.586617 3.127186 45 H 4.444326 8.696695 12.641317 6.965178 7.982939 46 H 4.883532 7.354192 10.030887 3.813618 5.903887 47 H 6.790837 10.838761 14.473874 8.407998 9.645164 48 H 7.106844 9.817264 12.278600 6.077106 8.032520 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313191 1.549554 13 C 4.624162 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066798 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492511 4.138800 4.269163 12.831146 2.571201 17 C 5.436373 3.613944 4.437414 12.071056 2.543257 18 C 1.375043 5.963229 7.761822 6.860035 4.371307 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873436 13.423851 3.838360 21 C 6.033225 2.199186 1.322011 12.276199 3.504231 22 C 2.313607 6.414438 7.919994 7.772185 4.748264 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672720 8.631297 5.392573 5.466034 25 C 6.412106 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880298 9.758232 4.832391 6.767383 27 C 2.822388 6.432220 8.561890 4.835152 5.497386 28 C 4.866614 8.728536 10.688959 3.509380 7.856291 29 C 4.206435 7.441887 9.605104 3.512157 6.788268 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766430 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142093 33 H 2.953555 2.712289 4.211967 9.330949 2.162198 34 H 3.973511 3.297852 3.919329 10.965400 2.202718 35 H 2.756946 5.282493 7.045062 9.256716 2.813203 36 H 4.037640 5.454534 6.747543 11.012158 2.760224 37 H 3.260157 6.373504 7.828251 10.151659 3.496611 38 H 3.737459 1.954486 4.043847 9.561801 1.929021 39 H 5.191934 3.529779 4.784935 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516984 5.197801 5.490194 13.818168 4.710259 42 H 6.364526 3.226779 2.151805 12.886831 3.901786 43 H 3.356844 7.249095 8.657718 7.743194 5.761916 44 H 7.130101 2.102444 2.147869 11.945232 4.873144 45 H 4.091341 8.317771 10.046615 5.636957 7.075442 46 H 2.442577 5.653328 7.839124 5.658783 4.695883 47 H 5.834823 9.696355 11.598078 3.486759 8.845921 48 H 4.840881 7.556619 9.770919 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728292 4.801093 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132154 26 C 6.151219 6.637886 8.276400 6.579997 4.721820 27 C 5.188900 5.691321 6.947884 5.362849 4.108234 28 C 7.339022 7.754973 9.366532 7.651557 5.968500 29 C 6.549914 6.958980 8.211052 6.628836 5.493887 30 C 7.514187 7.898431 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608764 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710995 3.772949 3.728032 39 H 3.724200 3.888081 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339375 6.839623 8.562702 6.878875 4.850326 46 H 4.528519 5.065650 6.081796 4.610905 3.695186 47 H 8.283089 8.673886 10.361677 8.624004 6.869062 48 H 7.013772 7.379139 8.447630 6.965325 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802413 4.128210 4.726016 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579970 4.102870 7.257717 5.179117 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431683 29 C 9.340709 8.603736 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416594 32 H 2.753924 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579858 3.813008 4.066254 5.604465 4.979494 36 H 3.405853 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332202 5.546784 5.559261 38 H 3.984458 2.885442 4.844998 5.035187 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598908 7.064409 3.955761 5.098709 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461508 4.629231 7.980416 5.938693 5.163161 45 H 9.233676 9.480848 2.741200 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216981 11.087230 4.657331 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807846 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231829 7.962363 0.000000 26 C 8.910511 3.036307 11.050021 1.402751 9.138027 27 C 7.909298 3.766188 9.655551 1.402996 7.705317 28 C 9.945678 4.417375 12.136946 2.424393 9.959402 29 C 9.056415 4.950162 10.877015 2.424381 8.658308 30 C 10.014960 5.216380 12.062681 2.800119 9.744618 31 C 11.244030 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568849 3.887184 34 H 2.649698 4.450334 5.155368 5.915379 4.131559 35 H 6.296463 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494789 38 H 3.677341 5.577219 5.089500 5.509241 3.140627 39 H 4.578566 7.200833 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903388 41 H 5.545264 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883917 4.799565 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473985 5.779871 8.548407 1.081036 45 H 9.104891 2.747007 11.315086 2.163252 9.557758 46 H 7.242839 4.021116 8.730740 2.146168 6.928792 47 H 10.834974 5.085872 13.139139 3.409993 10.907913 48 H 9.348612 5.891267 11.011173 3.410030 8.717580 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683115 4.819739 6.764275 6.054505 6.927089 34 H 6.965082 6.346867 8.177152 7.655803 8.485122 35 H 6.172736 4.650596 7.109582 5.830329 6.966607 36 H 7.656125 6.331358 8.708013 7.563901 8.671660 37 H 6.517118 5.586018 7.614804 6.830789 7.755655 38 H 6.852653 5.113926 7.689447 6.183325 7.402092 39 H 8.698083 6.868172 9.566557 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131426 9.359370 12.045104 10.421789 11.726095 42 H 9.227378 8.454274 10.345831 9.660460 10.545996 43 H 2.935379 4.308820 4.267097 5.311024 5.297217 44 H 9.726275 8.140563 10.438739 8.973589 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318473 0.000000 34 H 9.845522 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488744 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547378 3.469928 3.467152 39 H 10.368894 4.279434 4.505828 4.629358 3.472631 40 H 13.870786 4.519247 6.127351 4.671391 6.490543 41 H 12.856728 5.778100 6.575076 6.176299 5.531642 42 H 11.823682 4.719348 3.650928 2.549127 6.701421 43 H 6.632349 5.176369 4.580336 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848552 5.916251 7.000635 6.630350 46 H 4.602419 5.546944 4.307111 5.827728 3.809058 47 H 2.670549 8.961739 7.668959 9.029378 8.125004 48 H 2.672845 8.031245 6.531340 8.177536 6.058458 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081174 4.634553 2.417976 0.000000 40 H 5.014509 6.217107 6.009886 4.953523 0.000000 41 H 4.478890 6.250608 4.754099 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239774 4.198415 43 H 6.851317 5.681491 6.554661 8.256402 9.349850 44 H 7.084251 8.241199 3.660989 4.503365 6.693396 45 H 7.965642 6.714220 7.399026 9.219553 11.192501 46 H 5.501220 4.985437 4.180648 5.836435 9.387944 47 H 9.694049 8.522961 8.729776 10.630680 13.272384 48 H 7.810841 7.252990 6.257837 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300116 2.293878 10.228292 0.000000 46 H 8.327661 7.851347 4.769599 7.336183 4.296035 47 H 13.103418 11.190445 4.728487 11.396043 2.463270 48 H 10.347336 10.043509 6.330155 8.910788 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837606367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293997487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000000832 -0.000000430 2 9 0.000000093 -0.000000028 0.000000186 3 9 -0.000000199 0.000000871 0.000000491 4 8 -0.000000219 0.000000281 0.000000124 5 7 0.000000320 -0.000000043 0.000000478 6 7 0.000000125 -0.000000357 -0.000000336 7 7 0.000000331 0.000000426 0.000001023 8 7 0.000000581 0.000000553 0.000001208 9 7 -0.000000019 -0.000000452 -0.000000660 10 6 -0.000000037 0.000000222 0.000000151 11 6 -0.000000056 -0.000000043 -0.000000175 12 6 0.000000173 -0.000000075 0.000000280 13 6 0.000000001 0.000000327 0.000000256 14 6 -0.000000325 0.000000267 -0.000000355 15 6 -0.000000240 -0.000000024 -0.000000195 16 6 0.000000020 0.000000248 0.000000208 17 6 -0.000000138 0.000000626 0.000000290 18 6 0.000000181 -0.000000521 -0.000000352 19 6 -0.000000068 0.000000415 0.000000304 20 6 -0.000000212 0.000000811 0.000000339 21 6 0.000000257 -0.000000075 0.000000615 22 6 0.000000038 -0.000000435 -0.000000591 23 6 -0.000000184 0.000000684 0.000000498 24 6 -0.000000130 -0.000000485 -0.000000549 25 6 0.000000016 -0.000000086 0.000000679 26 6 0.000000046 -0.000000690 -0.000000638 27 6 0.000000024 -0.000000178 -0.000000308 28 6 0.000000111 -0.000000704 -0.000000699 29 6 -0.000000192 -0.000000195 -0.000000399 30 6 -0.000000111 -0.000000490 -0.000000530 31 6 -0.000000070 -0.000000382 -0.000000517 32 1 -0.000000038 -0.000000100 -0.000000238 33 1 0.000000168 -0.000000211 0.000000235 34 1 0.000000233 -0.000000204 0.000000238 35 1 -0.000000315 0.000000321 -0.000000410 36 1 -0.000000355 0.000000395 -0.000000333 37 1 -0.000000340 0.000000114 -0.000000631 38 1 -0.000000012 0.000000307 0.000000289 39 1 -0.000000209 0.000000727 0.000000249 40 1 0.000000009 0.000000333 0.000000352 41 1 -0.000000303 0.000001031 0.000000437 42 1 0.000000387 -0.000000146 0.000000775 43 1 0.000000209 -0.000000865 -0.000000511 44 1 0.000000271 0.000000472 0.000001133 45 1 0.000000151 -0.000000923 -0.000000636 46 1 -0.000000097 0.000000008 -0.000000285 47 1 0.000000096 -0.000000901 -0.000000732 48 1 -0.000000146 0.000000006 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000425 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 0.000000054 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -7.69D-11 DEPred=-3.05D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.58813534D-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: 0.55069 0.44931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 -0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 -0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 0.00000 -0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 -0.00000 0.00000 -0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 -0.00000 2.17742 A39 2.08187 0.00000 -0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 0.00000 2.15584 A42 2.13187 -0.00000 -0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 A44 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 -0.00000 0.00000 -0.00000 2.20929 A48 2.04932 0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 -0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 -0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 -0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 -0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 0.00000 2.21419 A57 1.92215 0.00000 -0.00000 0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 -0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 -0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 -0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 -0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 0.00000 2.07639 A66 2.00580 0.00000 -0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 -0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 -0.00000 0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 0.00000 2.07682 A72 2.10687 0.00000 -0.00000 0.00000 -0.00000 2.10687 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0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 -0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 -0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 -0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 -0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 -0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 -0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 -0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 -0.00000 0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 -0.00000 0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 -0.00000 0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 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3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 -0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 -0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 -0.00000 0.00000 -3.11785 D105 3.13096 -0.00000 -0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 -0.00000 0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 -0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 -0.00000 0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 -0.00000 0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 -0.00000 0.00000 -0.00000 3.12288 D112 -0.01191 -0.00000 -0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 -0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.993189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671834 2.621707 2 9 0 -3.554166 -0.958768 1.771968 3 9 0 -6.963783 -0.889618 -1.441932 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101969 1.983029 0.745701 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827008 2.687796 -0.372879 8 7 0 -3.686371 3.488528 0.624280 9 7 0 8.584636 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600216 0.290948 12 6 0 -1.349060 0.787613 1.042880 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906786 15 6 0 0.480110 -1.430931 0.907699 16 6 0 -3.931949 -0.771249 0.483798 17 6 0 -3.423573 -0.236794 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934682 0.187754 20 6 0 -4.761709 -0.391409 -2.121648 21 6 0 -3.218927 2.462675 1.314811 22 6 0 2.395879 -1.261427 2.404872 23 6 0 -5.668769 -0.737682 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398382 26 6 0 5.127243 -0.656767 1.224532 27 6 0 3.959576 -0.086102 -0.813451 28 6 0 6.326040 -0.253770 0.657971 29 6 0 5.153744 0.318124 -1.390291 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545338 -2.022941 1.050770 33 1 0 -0.293427 1.048738 1.149659 34 1 0 -1.717346 0.385039 1.985321 35 1 0 -0.124129 -2.144601 -1.658514 36 1 0 -1.791735 -2.677202 -1.356490 37 1 0 -0.434534 -3.527913 -0.590881 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690566 0.027774 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104448 -0.247464 -3.140511 42 1 0 -3.640793 2.041827 2.216523 43 1 0 3.077527 -1.238507 3.243619 44 1 0 -2.874535 4.321615 -1.181331 45 1 0 5.129665 -1.051967 2.235718 46 1 0 3.029796 -0.028358 -1.369651 47 1 0 7.251794 -0.321646 1.220383 48 1 0 5.173435 0.698119 -2.406815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569560 6.350371 2.794802 1.350379 8 N 7.089616 4.594901 5.846265 4.737956 2.188973 9 N 9.349291 12.781290 15.664392 9.398597 11.012355 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468090 5.732490 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021853 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452150 7.710987 27 C 4.964233 7.993888 10.970888 4.760769 6.592009 28 C 6.083332 9.967772 13.469717 7.361043 8.720223 29 C 6.283834 9.351900 12.177675 5.927713 7.744659 30 C 6.763164 10.262517 13.379633 7.139473 8.738384 31 C 8.188650 11.647219 14.626434 8.360957 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170052 36 H 4.824479 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393758 42 H 5.761694 3.034584 5.746296 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084874 6.591287 44 H 7.968119 6.088212 6.629240 4.586616 3.127187 45 H 4.444326 8.696704 12.641319 6.965188 7.982975 46 H 4.883530 7.354182 10.030883 3.813603 5.903846 47 H 6.790837 10.838769 14.473877 8.408008 9.645192 48 H 7.106842 9.817256 12.278598 6.077097 8.032488 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179293 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313189 1.549554 13 C 4.624163 3.312941 4.119678 11.709762 1.531702 14 C 3.005867 5.362143 6.863082 10.066801 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860035 4.371308 19 C 6.824709 5.032820 4.720266 14.123172 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276198 3.504230 22 C 2.313607 6.414440 7.919997 7.772182 4.748264 23 C 7.356620 5.202486 4.986715 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732183 7.880320 9.758257 4.832391 6.767389 27 C 2.822392 6.432198 8.561866 4.835151 5.497380 28 C 4.866612 8.728554 10.688981 3.509380 7.856296 29 C 4.206438 7.441866 9.605082 3.512157 6.788264 30 C 5.059976 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663377 11.766428 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330947 2.162198 34 H 3.973513 3.297852 3.919329 10.965397 2.202718 35 H 2.756945 5.282492 7.045060 9.256720 2.813202 36 H 4.037639 5.454534 6.747542 11.012162 2.760225 37 H 3.260154 6.373504 7.828251 10.151661 3.496611 38 H 3.737462 1.954486 4.043846 9.561803 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236981 14.979463 4.725561 41 H 7.516983 5.197803 5.490194 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886829 3.901785 43 H 3.356844 7.249095 8.657720 7.743189 5.761916 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091335 8.317807 10.046658 5.636958 7.075451 46 H 2.442584 5.653282 7.839078 5.658782 4.695870 47 H 5.834820 9.696384 11.598113 3.486759 8.845929 48 H 4.840885 7.556581 9.770880 3.491782 7.107904 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466712 6.132155 26 C 6.151216 6.637902 8.276404 6.579986 4.721817 27 C 5.188903 5.691306 6.947880 5.362863 4.108236 28 C 7.339020 7.754985 9.366536 7.651548 5.968498 29 C 6.549918 6.958966 8.211049 6.628849 5.493888 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887422 9.217869 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959782 2.864006 3.700773 6.235152 5.545711 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339368 6.839649 8.562708 6.878853 4.850321 46 H 4.528526 5.065619 6.081787 4.610932 3.695190 47 H 8.283085 8.673906 10.361683 8.623989 6.869060 48 H 7.013777 7.379116 8.447624 6.965346 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105997 6.802417 4.128208 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257721 5.179115 4.750253 26 C 9.090147 9.070490 2.508880 10.458050 10.443118 27 C 8.026733 7.446675 2.476205 9.327944 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340705 8.603733 3.756219 10.622169 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416595 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066253 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064413 3.955759 5.098708 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461506 4.629230 7.980420 5.938691 5.163160 45 H 9.233682 9.480851 2.741199 10.605516 10.828770 46 H 7.242448 6.469276 2.659850 8.498597 7.836125 47 H 11.216987 11.087234 4.657331 12.584798 12.469895 48 H 9.665543 8.670942 4.626316 10.889429 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807849 2.538195 9.735807 0.000000 25 C 2.086456 7.638331 5.231827 7.962366 0.000000 26 C 8.910534 3.036308 11.050023 1.402751 9.138052 27 C 7.909277 3.766184 9.655548 1.402996 7.705294 28 C 9.945697 4.417375 12.136948 2.424393 9.959424 29 C 9.056395 4.950158 10.877013 2.424381 8.658285 30 C 10.014960 5.216378 12.062682 2.800118 9.744618 31 C 11.244029 6.622181 13.321775 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155369 5.915380 4.131559 35 H 6.296462 4.862257 5.744742 4.853031 6.445233 36 H 5.965825 5.804169 4.341031 6.371066 6.410205 37 H 6.875438 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577221 5.089499 5.509244 3.140625 39 H 4.578565 7.200832 3.377344 7.303193 4.142000 40 H 4.608505 8.508620 2.163202 9.947130 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799563 8.189710 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431133 44 H 3.131292 8.473988 5.779870 8.548410 1.081036 45 H 9.104931 2.747012 11.315089 2.163252 9.557800 46 H 7.242798 4.021111 8.730735 2.146168 6.928745 47 H 10.835005 5.085874 13.139143 3.409993 10.907947 48 H 9.348577 5.891262 11.011169 3.410030 8.717539 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813220 6.126234 8.077305 7.504470 8.383432 33 H 5.683135 4.819719 6.764291 6.054487 6.927088 34 H 6.965096 6.346853 8.177163 7.655790 8.485121 35 H 6.172724 4.650613 7.109573 5.830344 6.966610 36 H 7.656115 6.331371 8.708005 7.563914 8.671662 37 H 6.517099 5.586036 7.614789 6.830806 7.755655 38 H 6.852666 5.113914 7.689460 6.183315 7.402094 39 H 8.698085 6.868169 9.566559 7.931481 9.229651 40 H 11.132540 10.166393 12.354934 11.488468 12.522099 41 H 11.131426 9.359368 12.045106 10.421788 11.726095 42 H 9.227400 8.454255 10.345850 9.660442 10.545996 43 H 2.935382 4.308813 4.267097 5.311017 5.297213 44 H 9.726301 8.140539 10.438762 8.973565 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238351 3.318474 0.000000 34 H 9.845520 2.588695 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533273 1.776454 37 H 9.063130 2.488744 4.898482 4.857327 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778099 6.575076 6.176300 5.531638 42 H 11.823681 4.719348 3.650929 2.549127 6.701419 43 H 6.632344 5.176369 4.580337 5.216322 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848544 5.916284 7.000661 6.630328 46 H 4.602419 5.546950 4.307072 5.827701 3.809091 47 H 2.670549 8.961735 7.668984 9.029397 8.124990 48 H 2.672845 8.031250 6.531311 8.177515 6.058482 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084249 8.241197 3.660988 4.503364 6.693395 45 H 7.965622 6.714185 7.399047 9.219555 11.192507 46 H 5.501246 4.985474 4.180620 5.836429 9.387937 47 H 9.694035 8.522937 8.729794 10.630684 13.272389 48 H 7.810862 7.253019 6.257817 7.893428 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300154 2.293891 10.228335 0.000000 46 H 8.327658 7.851310 4.769591 7.336133 4.296035 47 H 13.103420 11.190475 4.728490 11.396079 2.463271 48 H 10.347335 10.043477 6.330146 8.910744 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837229776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293620768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2384 709. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000000503 -0.000000352 2 9 0.000000102 -0.000000039 0.000000155 3 9 -0.000000197 0.000000872 0.000000505 4 8 -0.000000043 0.000000285 0.000000153 5 7 0.000000206 0.000000060 0.000000607 6 7 -0.000000155 -0.000000153 -0.000000358 7 7 0.000000184 0.000000167 0.000000595 8 7 0.000000317 0.000000067 0.000001015 9 7 -0.000000103 -0.000000446 -0.000000590 10 6 -0.000000027 0.000000139 0.000000084 11 6 -0.000000116 0.000000030 -0.000000211 12 6 0.000000196 -0.000000122 0.000000290 13 6 -0.000000092 0.000000338 0.000000226 14 6 -0.000000288 0.000000228 -0.000000412 15 6 0.000000073 -0.000000286 -0.000000362 16 6 -0.000000009 0.000000242 0.000000246 17 6 -0.000000193 0.000000620 0.000000284 18 6 -0.000000053 -0.000000437 -0.000000450 19 6 -0.000000044 0.000000412 0.000000338 20 6 -0.000000211 0.000000810 0.000000395 21 6 0.000000356 0.000000068 0.000000836 22 6 0.000000136 -0.000000762 -0.000000376 23 6 -0.000000171 0.000000698 0.000000395 24 6 0.000000090 -0.000000441 -0.000000421 25 6 0.000000386 0.000000399 0.000001021 26 6 0.000000113 -0.000000689 -0.000000585 27 6 -0.000000103 -0.000000201 -0.000000427 28 6 0.000000022 -0.000000674 -0.000000654 29 6 -0.000000020 -0.000000198 -0.000000429 30 6 0.000000002 -0.000000436 -0.000000534 31 6 -0.000000057 -0.000000447 -0.000000591 32 1 -0.000000073 -0.000000067 -0.000000218 33 1 0.000000227 -0.000000208 0.000000241 34 1 0.000000233 -0.000000244 0.000000249 35 1 -0.000000342 0.000000307 -0.000000373 36 1 -0.000000349 0.000000402 -0.000000325 37 1 -0.000000356 0.000000140 -0.000000614 38 1 -0.000000013 0.000000329 0.000000336 39 1 -0.000000232 0.000000702 0.000000275 40 1 -0.000000007 0.000000329 0.000000350 41 1 -0.000000309 0.000001031 0.000000451 42 1 0.000000414 -0.000000107 0.000000721 43 1 0.000000210 -0.000000903 -0.000000515 44 1 0.000000277 0.000000465 0.000001096 45 1 0.000000123 -0.000000867 -0.000000691 46 1 -0.000000140 -0.000000027 -0.000000286 47 1 0.000000088 -0.000000871 -0.000000738 48 1 -0.000000162 -0.000000014 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001096 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.14D-11 DEPred=-1.99D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.11151823D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 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3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.640862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621704 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963782 -0.889613 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101969 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372872 8 7 0 -3.686371 3.488527 0.624292 9 7 0 8.584637 0.992319 -1.721474 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430933 0.907696 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187750 20 6 0 -4.761709 -0.391402 -2.121649 21 6 0 -3.218926 2.462672 1.314820 22 6 0 2.395878 -1.261430 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398370 26 6 0 5.127239 -0.656738 1.224542 27 6 0 3.959580 -0.086130 -0.813463 28 6 0 6.326036 -0.253743 0.657980 29 6 0 5.153749 0.318094 -1.390303 30 6 0 6.345017 0.238211 -0.655521 31 6 0 7.579642 0.653811 -1.243930 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717347 0.385033 1.985323 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434534 -3.527912 -0.590889 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027782 -2.526459 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104448 -0.247454 -3.140512 42 1 0 -3.640791 2.041821 2.216532 43 1 0 3.077525 -1.238514 3.243618 44 1 0 -2.874536 4.321620 -1.181316 45 1 0 5.129658 -1.051913 2.235738 46 1 0 3.029804 -0.028407 -1.369669 47 1 0 7.251786 -0.321597 1.220400 48 1 0 5.173444 0.698066 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790868 7 N 5.881575 4.569559 6.350369 2.794802 1.350379 8 N 7.089612 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781291 15.664391 9.398597 11.012359 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402100 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302822 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074720 6.554349 25 C 7.021849 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710973 27 C 4.964234 7.993893 10.970889 4.760774 6.592026 28 C 6.083332 9.967769 13.469716 7.361038 8.720212 29 C 6.283836 9.351904 12.177676 5.927717 7.744675 30 C 6.763166 10.262518 13.379633 7.139473 8.738386 31 C 8.188651 11.647220 14.626434 8.360956 9.972917 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513476 5.170053 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681415 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982950 46 H 4.883532 7.354190 10.030886 3.813615 5.903878 47 H 6.790837 10.838764 14.473875 8.408001 9.645173 48 H 7.106844 9.817263 12.278600 6.077104 8.032514 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634649 12.740146 0.000000 10 C 3.179292 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313192 1.549554 13 C 4.624162 3.312939 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831147 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276201 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754732 4.038002 26 C 3.732185 7.880306 9.758240 4.832391 6.767385 27 C 2.822389 6.432217 8.561886 4.835151 5.497385 28 C 4.866614 8.728543 10.688967 3.509380 7.856293 29 C 4.206436 7.441885 9.605101 3.512157 6.788268 30 C 5.059975 8.535946 10.622204 2.592457 7.869072 31 C 6.455178 9.663381 11.766432 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330950 2.162198 34 H 3.973512 3.297852 3.919329 10.965400 2.202718 35 H 2.756945 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760224 37 H 3.260155 6.373504 7.828251 10.151658 3.496611 38 H 3.737461 1.954486 4.043848 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490195 13.818168 4.710258 42 H 6.364528 3.226779 2.151805 12.886832 3.901786 43 H 3.356844 7.249095 8.657718 7.743193 5.761915 44 H 7.130104 2.102444 2.147869 11.945235 4.873144 45 H 4.091339 8.317782 10.046628 5.636957 7.075445 46 H 2.442579 5.653318 7.839114 5.658782 4.695880 47 H 5.834822 9.696365 11.598089 3.486759 8.845923 48 H 4.840882 7.556612 9.770912 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637891 8.276401 6.579994 4.721819 27 C 5.188901 5.691318 6.947883 5.362853 4.108235 28 C 7.339021 7.754977 9.366533 7.651554 5.968499 29 C 6.549915 6.958978 8.211052 6.628839 5.493887 30 C 7.514187 7.898433 9.341687 7.676711 6.294983 31 C 8.887421 9.217871 10.634233 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339373 6.839630 8.562704 6.878869 4.850324 46 H 4.528521 5.065643 6.081794 4.610912 3.695188 47 H 8.283088 8.673893 10.361679 8.624000 6.869061 48 H 7.013773 7.379135 8.447629 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802414 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257719 5.179115 4.750254 26 C 9.090144 9.070489 2.508881 10.458048 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579857 3.813006 4.066254 5.604465 4.979492 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581052 4.600170 4.332201 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064411 3.955762 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665548 8.670945 4.626317 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231828 7.962366 0.000000 26 C 8.910519 3.036307 11.050022 1.402751 9.138036 27 C 7.909294 3.766187 9.655550 1.402996 7.705314 28 C 9.945684 4.417375 12.136947 2.424393 9.959410 29 C 9.056412 4.950161 10.877014 2.424381 8.658305 30 C 10.014962 5.216380 12.062682 2.800119 9.744621 31 C 11.244032 6.622183 13.321775 4.229540 10.822228 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568851 3.887184 34 H 2.649698 4.450334 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445236 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677341 5.577220 5.089499 5.509243 3.140627 39 H 4.578567 7.200832 3.377343 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799566 8.189709 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548410 1.081036 45 H 9.104903 2.747009 11.315087 2.163252 9.557771 46 H 7.242830 4.021114 8.730739 2.146168 6.928782 47 H 10.834984 5.085873 13.139140 3.409993 10.907925 48 H 9.348605 5.891265 11.011172 3.410030 8.717573 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077306 7.504468 8.383432 33 H 5.683122 4.819736 6.764281 6.054502 6.927090 34 H 6.965086 6.346865 8.177156 7.655801 8.485123 35 H 6.172733 4.650600 7.109579 5.830333 6.966607 36 H 7.656122 6.331361 8.708010 7.563905 8.671660 37 H 6.517112 5.586022 7.614799 6.830793 7.755654 38 H 6.852658 5.113925 7.689452 6.183324 7.402095 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132538 10.166396 12.354932 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227385 8.454271 10.345837 9.660457 10.545997 43 H 2.935380 4.308818 4.267097 5.311022 5.297216 44 H 9.726284 8.140560 10.438748 8.973586 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845522 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255810 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898481 4.857325 1.774752 38 H 8.563017 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823684 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216321 5.924738 44 H 11.079105 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916260 7.000642 6.630344 46 H 4.602419 5.546946 4.307102 5.827722 3.809066 47 H 2.670549 8.961738 7.668967 9.029384 8.125000 48 H 2.672845 8.031247 6.531334 8.177532 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014508 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250606 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198414 43 H 6.851318 5.681491 6.554662 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965637 6.714210 7.399033 9.219553 11.192503 46 H 5.501227 4.985446 4.180642 5.836433 9.387942 47 H 9.694045 8.522954 8.729783 10.630681 13.272386 48 H 7.810846 7.252997 6.257834 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300126 2.293882 10.228305 0.000000 46 H 8.327660 7.851339 4.769597 7.336173 4.296035 47 H 13.103418 11.190454 4.728488 11.396056 2.463270 48 H 10.347335 10.043502 6.330153 8.910780 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837075388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293466488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3369 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000658 -0.000000408 2 9 0.000000095 -0.000000032 0.000000180 3 9 -0.000000210 0.000000868 0.000000495 4 8 -0.000000138 0.000000300 0.000000127 5 7 0.000000281 0.000000026 0.000000550 6 7 -0.000000018 -0.000000278 -0.000000351 7 7 0.000000246 0.000000293 0.000000839 8 7 0.000000422 0.000000337 0.000001116 9 7 -0.000000025 -0.000000438 -0.000000647 10 6 -0.000000041 0.000000173 0.000000131 11 6 -0.000000069 -0.000000038 -0.000000210 12 6 0.000000157 -0.000000084 0.000000280 13 6 -0.000000047 0.000000327 0.000000228 14 6 -0.000000312 0.000000251 -0.000000378 15 6 -0.000000122 -0.000000134 -0.000000261 16 6 0.000000017 0.000000246 0.000000210 17 6 -0.000000153 0.000000623 0.000000299 18 6 0.000000110 -0.000000462 -0.000000374 19 6 -0.000000074 0.000000414 0.000000314 20 6 -0.000000220 0.000000808 0.000000367 21 6 0.000000338 -0.000000038 0.000000710 22 6 0.000000094 -0.000000602 -0.000000484 23 6 -0.000000155 0.000000695 0.000000456 24 6 -0.000000014 -0.000000460 -0.000000511 25 6 0.000000229 0.000000139 0.000000821 26 6 0.000000079 -0.000000695 -0.000000606 27 6 -0.000000014 -0.000000175 -0.000000377 28 6 0.000000081 -0.000000654 -0.000000775 29 6 -0.000000025 -0.000000198 -0.000000351 30 6 0.000000005 -0.000000435 -0.000000589 31 6 -0.000000258 -0.000000477 -0.000000454 32 1 -0.000000061 -0.000000090 -0.000000227 33 1 0.000000200 -0.000000200 0.000000236 34 1 0.000000237 -0.000000223 0.000000245 35 1 -0.000000330 0.000000315 -0.000000390 36 1 -0.000000351 0.000000398 -0.000000331 37 1 -0.000000348 0.000000133 -0.000000627 38 1 -0.000000001 0.000000309 0.000000316 39 1 -0.000000226 0.000000708 0.000000266 40 1 0.000000004 0.000000332 0.000000353 41 1 -0.000000306 0.000001030 0.000000445 42 1 0.000000393 -0.000000123 0.000000756 43 1 0.000000214 -0.000000883 -0.000000524 44 1 0.000000265 0.000000474 0.000001115 45 1 0.000000133 -0.000000919 -0.000000660 46 1 -0.000000123 0.000000005 -0.000000277 47 1 0.000000074 -0.000000905 -0.000000735 48 1 -0.000000174 -0.000000000 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000036 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.96D-11 DEPred=-3.64D-12 R= 5.37D+00 Trust test= 5.37D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.66223579D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 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0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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-0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.526155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621711 2 9 0 -3.554165 -0.958760 1.771972 3 9 0 -6.963782 -0.889624 -1.441929 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983032 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372888 8 7 0 -3.686372 3.488528 0.624267 9 7 0 8.584635 0.992330 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423573 -0.236800 -1.772292 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761709 -0.391417 -2.121647 21 6 0 -3.218927 2.462678 1.314802 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805269 3.579432 -0.398395 26 6 0 5.127248 -0.656800 1.224521 27 6 0 3.959571 -0.086070 -0.813439 28 6 0 6.326045 -0.253801 0.657961 29 6 0 5.153739 0.318158 -1.390278 30 6 0 6.345016 0.238217 -0.655516 31 6 0 7.579641 0.653820 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048742 1.149654 34 1 0 -1.717345 0.385046 1.985320 35 1 0 -0.124131 -2.144606 -1.658509 36 1 0 -1.791736 -2.677207 -1.356482 37 1 0 -0.434534 -3.527915 -0.590872 38 1 0 -0.965737 1.199980 -1.302745 39 1 0 -2.690566 0.027764 -2.526460 40 1 0 -5.988685 -1.203342 0.958391 41 1 0 -5.104448 -0.247477 -3.140511 42 1 0 -3.640794 2.041832 2.216515 43 1 0 3.077529 -1.238499 3.243620 44 1 0 -2.874536 4.321610 -1.181346 45 1 0 5.129673 -1.052028 2.235696 46 1 0 3.029787 -0.028302 -1.369630 47 1 0 7.251802 -0.321702 1.220363 48 1 0 5.173427 0.698179 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998689 3.437478 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681569 3.059374 4.790869 7 N 5.881580 4.569558 6.350372 2.794802 1.350379 8 N 7.089619 4.594897 5.846264 4.737955 2.188973 9 N 9.349289 12.781289 15.664392 9.398597 11.012351 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468087 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554350 25 C 7.021855 5.085914 6.193114 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452155 7.711003 27 C 4.964231 7.993883 10.970886 4.760763 6.591990 28 C 6.083331 9.967775 13.469718 7.361047 8.720236 29 C 6.283833 9.351895 12.177673 5.927709 7.744641 30 C 6.763163 10.262516 13.379633 7.139474 8.738382 31 C 8.188649 11.647217 14.626434 8.360957 9.972910 32 H 2.800027 2.384949 6.071039 3.308502 4.055947 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957206 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121837 37 H 3.893429 4.681419 7.093374 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393760 42 H 5.761696 3.034580 5.746294 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968121 6.088209 6.629239 4.586615 3.127187 45 H 4.444326 8.696712 12.641320 6.965195 7.983003 46 H 4.883529 7.354172 10.030879 3.813590 5.903810 47 H 6.790836 10.838775 14.473879 8.408014 9.645213 48 H 7.106840 9.817249 12.278596 6.077089 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179293 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441431 5.821285 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005867 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269159 12.831145 2.571201 17 C 5.436371 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371308 19 C 6.824709 5.032820 4.720263 14.123171 3.861224 20 C 6.778788 4.599150 4.873435 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276194 3.504229 22 C 2.313608 6.414443 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370199 4.327774 24 C 2.446590 6.672723 8.631301 5.392571 5.466036 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732181 7.880337 9.758277 4.832391 6.767394 27 C 2.822395 6.432177 8.561845 4.835151 5.497375 28 C 4.866611 8.728568 10.688997 3.509380 7.856300 29 C 4.206441 7.441847 9.605061 3.512156 6.788259 30 C 5.059976 8.535940 10.622199 2.592457 7.869072 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327501 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330943 2.162198 34 H 3.973513 3.297852 3.919329 10.965393 2.202718 35 H 2.756945 5.282491 7.045058 9.256724 2.813201 36 H 4.037639 5.454534 6.747541 11.012165 2.760225 37 H 3.260154 6.373504 7.828250 10.151664 3.496611 38 H 3.737462 1.954486 4.043846 9.561801 1.929022 39 H 5.191932 3.529783 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236978 14.979462 4.725561 41 H 7.516982 5.197805 5.490194 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130104 2.102444 2.147869 11.945226 4.873142 45 H 4.091330 8.317836 10.046692 5.636958 7.075458 46 H 2.442590 5.653241 7.839038 5.658782 4.695859 47 H 5.834818 9.696407 11.598140 3.486759 8.845935 48 H 4.840889 7.556548 9.770844 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912638 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132155 26 C 6.151213 6.637914 8.276407 6.579976 4.721816 27 C 5.188906 5.691291 6.947876 5.362876 4.108238 28 C 7.339018 7.754994 9.366538 7.651541 5.968497 29 C 6.549920 6.958953 8.211045 6.628861 5.493890 30 C 7.514188 7.898429 9.341687 7.676715 6.294983 31 C 8.887422 9.217866 10.634233 8.980401 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979218 45 H 6.339362 6.839671 8.562713 6.878835 4.850317 46 H 4.528532 5.065591 6.081779 4.610956 3.695194 47 H 8.283083 8.673921 10.361688 8.623978 6.869058 48 H 7.013782 7.379095 8.447619 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105997 6.802418 4.128205 4.726014 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579965 4.102868 7.257722 5.179113 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570092 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579857 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581054 4.600167 4.332198 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598905 7.064415 3.955755 5.098706 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629230 7.980422 5.938689 5.163160 45 H 9.233687 9.480853 2.741198 10.605520 10.828772 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469897 48 H 9.665537 8.670939 4.626316 10.889425 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962367 0.000000 26 C 8.910552 3.036309 11.050025 1.402751 9.138071 27 C 7.909258 3.766181 9.655546 1.402996 7.705272 28 C 9.945712 4.417375 12.136950 2.424392 9.959440 29 C 9.056377 4.950156 10.877011 2.424381 8.658264 30 C 10.014958 5.216376 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568852 3.887184 34 H 2.649698 4.450338 5.155370 5.915380 4.131559 35 H 6.296460 4.862257 5.744740 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703480 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089499 5.509245 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799561 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779869 8.548412 1.081036 45 H 9.104962 2.747015 11.315091 2.163251 9.557833 46 H 7.242761 4.021108 8.730731 2.146168 6.928703 47 H 10.835030 5.085875 13.139146 3.409993 10.907974 48 H 9.348546 5.891259 11.011166 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683150 4.819701 6.764302 6.054471 6.927085 34 H 6.965107 6.346839 8.177171 7.655777 8.485118 35 H 6.172715 4.650627 7.109567 5.830357 6.966613 36 H 7.656106 6.331383 8.707999 7.563926 8.671665 37 H 6.517084 5.586053 7.614777 6.830822 7.755657 38 H 6.852676 5.113902 7.689468 6.183304 7.402094 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132543 10.166389 12.354936 11.488465 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227417 8.454237 10.345863 9.660425 10.545994 43 H 2.935385 4.308807 4.267098 5.311012 5.297209 44 H 9.726321 8.140517 10.438779 8.973543 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488745 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472624 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531635 42 H 11.823678 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848539 5.916311 7.000681 6.630311 46 H 4.602419 5.546955 4.307037 5.827676 3.809120 47 H 2.670548 8.961732 7.669002 9.029410 8.124978 48 H 2.672844 8.031255 6.531285 8.177495 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081170 4.634548 2.417975 0.000000 40 H 5.014508 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250602 4.754098 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239772 4.198408 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241196 3.660987 4.503364 6.693392 45 H 7.965604 6.714157 7.399063 9.219557 11.192511 46 H 5.501268 4.985507 4.180594 5.836424 9.387931 47 H 9.694024 8.522918 8.729807 10.630686 13.272393 48 H 7.810881 7.253045 6.257799 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588276 9.300184 2.293901 10.228369 0.000000 46 H 8.327655 7.851277 4.769584 7.336090 4.296034 47 H 13.103421 11.190498 4.728493 11.396108 2.463272 48 H 10.347334 10.043448 6.330139 8.910705 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838500349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294891135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2816 2632. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000000482 -0.000000371 2 9 0.000000092 -0.000000046 0.000000136 3 9 -0.000000180 0.000000877 0.000000517 4 8 0.000000008 0.000000276 0.000000131 5 7 0.000000272 -0.000000016 0.000000633 6 7 -0.000000043 -0.000000054 -0.000000315 7 7 0.000000135 0.000000136 0.000000506 8 7 0.000000322 0.000000013 0.000000855 9 7 -0.000000038 -0.000000393 -0.000000600 10 6 0.000000021 0.000000094 0.000000094 11 6 -0.000000157 0.000000112 -0.000000208 12 6 0.000000221 -0.000000117 0.000000313 13 6 -0.000000092 0.000000348 0.000000196 14 6 -0.000000266 0.000000184 -0.000000421 15 6 0.000000032 -0.000000389 -0.000000313 16 6 -0.000000072 0.000000225 0.000000298 17 6 -0.000000214 0.000000628 0.000000266 18 6 -0.000000014 -0.000000434 -0.000000486 19 6 -0.000000013 0.000000415 0.000000361 20 6 -0.000000242 0.000000806 0.000000419 21 6 0.000000366 0.000000129 0.000000878 22 6 0.000000175 -0.000000766 -0.000000467 23 6 -0.000000179 0.000000695 0.000000347 24 6 -0.000000043 -0.000000437 -0.000000457 25 6 0.000000337 0.000000558 0.000001162 26 6 0.000000073 -0.000000700 -0.000000570 27 6 -0.000000117 -0.000000232 -0.000000407 28 6 0.000000058 -0.000000698 -0.000000539 29 6 -0.000000138 -0.000000209 -0.000000439 30 6 -0.000000007 -0.000000410 -0.000000536 31 6 0.000000007 -0.000000485 -0.000000663 32 1 -0.000000071 -0.000000049 -0.000000229 33 1 0.000000226 -0.000000216 0.000000243 34 1 0.000000229 -0.000000261 0.000000248 35 1 -0.000000334 0.000000316 -0.000000380 36 1 -0.000000356 0.000000410 -0.000000322 37 1 -0.000000361 0.000000144 -0.000000601 38 1 -0.000000028 0.000000332 0.000000354 39 1 -0.000000219 0.000000697 0.000000278 40 1 -0.000000011 0.000000328 0.000000342 41 1 -0.000000311 0.000001031 0.000000453 42 1 0.000000403 -0.000000116 0.000000747 43 1 0.000000208 -0.000000913 -0.000000501 44 1 0.000000297 0.000000439 0.000001101 45 1 0.000000126 -0.000000853 -0.000000682 46 1 -0.000000112 -0.000000040 -0.000000268 47 1 0.000000108 -0.000000858 -0.000000737 48 1 -0.000000152 -0.000000017 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000417 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 0.000000037 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.00D-11 DEPred=-1.53D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.01410227D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 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0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.626613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671841 2.621703 2 9 0 -3.554165 -0.958773 1.771965 3 9 0 -6.963783 -0.889611 -1.441932 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372873 8 7 0 -3.686368 3.488527 0.624291 9 7 0 8.584635 0.992324 -1.721472 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423574 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391401 -2.121648 21 6 0 -3.218923 2.462672 1.314819 22 6 0 2.395877 -1.261434 2.404870 23 6 0 -5.668770 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579437 -0.398371 26 6 0 5.127238 -0.656737 1.224543 27 6 0 3.959579 -0.086130 -0.813462 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318096 -1.390302 30 6 0 6.345015 0.238213 -0.655520 31 6 0 7.579640 0.653814 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149660 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527914 -0.590888 38 1 0 -0.965735 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104450 -0.247454 -3.140511 42 1 0 -3.640788 2.041822 2.216531 43 1 0 3.077525 -1.238519 3.243617 44 1 0 -2.874533 4.321619 -1.181318 45 1 0 5.129657 -1.051912 2.235738 46 1 0 3.029803 -0.028407 -1.369669 47 1 0 7.251785 -0.321594 1.220401 48 1 0 5.173442 0.698068 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059373 4.790865 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398595 11.012353 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050911 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599001 11.068319 5.074720 6.554346 25 C 7.021851 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710969 27 C 4.964234 7.993891 10.970889 4.760773 6.592022 28 C 6.083332 9.967767 13.469715 7.361037 8.720208 29 C 6.283836 9.351902 12.177675 5.927716 7.744671 30 C 6.763166 10.262516 13.379632 7.139472 8.738382 31 C 8.188651 11.647217 14.626433 8.360955 9.972912 32 H 2.800027 2.384946 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555991 2.075309 34 H 3.271465 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993952 6.957211 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746299 4.830504 2.129496 43 H 2.451893 6.798774 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982947 46 H 4.883532 7.354188 10.030885 3.813613 5.903875 47 H 6.790837 10.838762 14.473874 8.408000 9.645169 48 H 7.106843 9.817261 12.278599 6.077103 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634644 12.740140 0.000000 10 C 3.179291 2.946703 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005869 5.362143 6.863083 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436372 3.613944 4.437415 12.071055 2.543257 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032819 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838360 21 C 6.033224 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986715 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754726 4.038002 26 C 3.732185 7.880303 9.758237 4.832391 6.767384 27 C 2.822389 6.432213 8.561882 4.835151 5.497384 28 C 4.866614 8.728539 10.688962 3.509380 7.856291 29 C 4.206436 7.441880 9.605096 3.512157 6.788266 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455177 9.663377 11.766427 1.163035 9.183521 32 H 3.327502 4.929214 5.928085 10.926734 2.142093 33 H 2.953554 2.712289 4.211968 9.330946 2.162198 34 H 3.973509 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454533 6.747544 11.012160 2.760225 37 H 3.260157 6.373504 7.828251 10.151661 3.496611 38 H 3.737460 1.954486 4.043848 9.561801 1.929021 39 H 5.191934 3.529780 4.784936 11.344978 2.702396 40 H 7.569074 5.850881 5.236981 14.979461 4.725561 41 H 7.516984 5.197801 5.490195 13.818168 4.710259 42 H 6.364525 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130101 2.102444 2.147869 11.945229 4.873143 45 H 4.091339 8.317780 10.046624 5.636957 7.075444 46 H 2.442578 5.653315 7.839111 5.658782 4.695879 47 H 5.834822 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556607 9.770907 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132154 26 C 6.151218 6.637888 8.276400 6.579995 4.721819 27 C 5.188900 5.691315 6.947883 5.362853 4.108234 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958974 8.211051 6.628840 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700775 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979217 45 H 6.339373 6.839628 8.562704 6.878870 4.850325 46 H 4.528521 5.065640 6.081793 4.610912 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869061 48 H 7.013773 7.379131 8.447628 6.965331 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802412 4.128209 4.726017 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257717 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327945 8.824139 28 C 10.272506 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622170 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579858 3.813008 4.066254 5.604466 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984458 2.885442 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064408 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899715 9.537153 44 H 5.461506 4.629231 7.980417 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962362 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138032 27 C 7.909290 3.766187 9.655550 1.402996 7.705310 28 C 9.945680 4.417375 12.136946 2.424393 9.959406 29 C 9.056407 4.950161 10.877014 2.424381 8.658300 30 C 10.014957 5.216380 12.062681 2.800119 9.744616 31 C 11.244027 6.622183 13.321774 4.229540 10.822223 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568847 3.887185 34 H 2.649698 4.450334 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494788 38 H 3.677341 5.577220 5.089499 5.509242 3.140627 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903387 41 H 5.545265 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883916 4.799566 8.189705 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548407 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557768 46 H 7.242826 4.021114 8.730739 2.146168 6.928779 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348600 5.891265 11.011171 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683118 4.819732 6.764277 6.054497 6.927086 34 H 6.965083 6.346861 8.177152 7.655797 8.485119 35 H 6.172733 4.650601 7.109580 5.830334 6.966609 36 H 7.656123 6.331362 8.708011 7.563905 8.671661 37 H 6.517114 5.586024 7.614801 6.830795 7.755656 38 H 6.852656 5.113923 7.689450 6.183322 7.402092 39 H 8.698084 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166394 12.354931 11.488469 12.522098 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227381 8.454267 10.345832 9.660453 10.545993 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726281 8.140556 10.438744 8.973581 10.097065 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547378 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472631 40 H 13.870785 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823679 4.719347 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216321 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916257 7.000640 6.630345 46 H 4.602419 5.546945 4.307099 5.827719 3.809067 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531329 8.177528 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754098 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198414 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693395 45 H 7.965638 6.714212 7.399032 9.219554 11.192502 46 H 5.501227 4.985448 4.180641 5.836433 9.387941 47 H 9.694046 8.522956 8.729781 10.630681 13.272384 48 H 7.810847 7.252999 6.257831 7.893430 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300123 2.293881 10.228302 0.000000 46 H 8.327660 7.851336 4.769597 7.336169 4.296035 47 H 13.103419 11.190449 4.728488 11.396051 2.463270 48 H 10.347336 10.043498 6.330153 8.910775 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838143957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294535044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2021 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000702 -0.000000442 2 9 0.000000084 -0.000000028 0.000000180 3 9 -0.000000264 0.000000859 0.000000480 4 8 -0.000000216 0.000000367 0.000000122 5 7 0.000000309 0.000000207 0.000000253 6 7 0.000000078 -0.000000316 -0.000000408 7 7 0.000000114 0.000000254 0.000001194 8 7 0.000000240 0.000000628 0.000001199 9 7 -0.000000042 -0.000000458 -0.000000651 10 6 -0.000000072 0.000000207 0.000000157 11 6 -0.000000068 -0.000000069 -0.000000225 12 6 0.000000107 0.000000067 0.000000330 13 6 -0.000000081 0.000000293 0.000000164 14 6 -0.000000332 0.000000252 -0.000000371 15 6 -0.000000249 -0.000000096 -0.000000165 16 6 0.000000101 0.000000263 0.000000148 17 6 -0.000000083 0.000000618 0.000000394 18 6 0.000000201 -0.000000471 -0.000000239 19 6 -0.000000072 0.000000407 0.000000342 20 6 -0.000000185 0.000000815 0.000000345 21 6 0.000000561 -0.000000399 0.000000791 22 6 0.000000079 -0.000000537 -0.000000558 23 6 -0.000000137 0.000000704 0.000000463 24 6 -0.000000044 -0.000000468 -0.000000538 25 6 0.000000473 -0.000000091 0.000000564 26 6 -0.000000083 -0.000000717 -0.000000632 27 6 -0.000000027 -0.000000214 -0.000000243 28 6 0.000000063 -0.000000768 -0.000000526 29 6 -0.000000299 -0.000000187 -0.000000466 30 6 -0.000000137 -0.000000485 -0.000000557 31 6 0.000000133 -0.000000318 -0.000000610 32 1 -0.000000042 -0.000000100 -0.000000235 33 1 0.000000143 -0.000000226 0.000000237 34 1 0.000000253 -0.000000219 0.000000227 35 1 -0.000000323 0.000000320 -0.000000399 36 1 -0.000000340 0.000000400 -0.000000329 37 1 -0.000000344 0.000000127 -0.000000630 38 1 0.000000029 0.000000250 0.000000294 39 1 -0.000000248 0.000000703 0.000000275 40 1 -0.000000009 0.000000328 0.000000364 41 1 -0.000000313 0.000001030 0.000000436 42 1 0.000000337 -0.000000113 0.000000795 43 1 0.000000175 -0.000000884 -0.000000567 44 1 0.000000221 0.000000536 0.000001098 45 1 0.000000161 -0.000000919 -0.000000686 46 1 -0.000000095 0.000000023 -0.000000288 47 1 0.000000155 -0.000000905 -0.000000731 48 1 -0.000000129 0.000000033 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000070 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.32D-11 DEPred=-1.63D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.72676751D-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: 0.40060 0.59940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 -0.00000 0.00000 -0.00000 2.62474 R35 2.04805 0.00000 -0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 -0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 0.00000 2.05032 R47 2.65078 0.00000 -0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 -0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 -0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 -0.00000 1.90294 A23 1.88376 0.00000 -0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 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3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.389907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671835 2.621708 2 9 0 -3.554165 -0.958765 1.771969 3 9 0 -6.963783 -0.889619 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101967 1.983030 0.745698 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827007 2.687795 -0.372883 8 7 0 -3.686369 3.488529 0.624276 9 7 0 8.584635 0.992329 -1.721469 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349059 0.787613 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906784 15 6 0 0.480110 -1.430931 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934681 0.187755 20 6 0 -4.761710 -0.391411 -2.121647 21 6 0 -3.218925 2.462676 1.314808 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737683 -1.129735 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579435 -0.398386 26 6 0 5.127244 -0.656775 1.224530 27 6 0 3.959574 -0.086093 -0.813448 28 6 0 6.326041 -0.253777 0.657969 29 6 0 5.153742 0.318135 -1.390287 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653819 -1.243925 32 1 0 -1.545339 -2.022940 1.050772 33 1 0 -0.293426 1.048738 1.149656 34 1 0 -1.717345 0.385041 1.985320 35 1 0 -0.124130 -2.144604 -1.658513 36 1 0 -1.791736 -2.677204 -1.356488 37 1 0 -0.434535 -3.527915 -0.590878 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027771 -2.526459 40 1 0 -5.988685 -1.203345 0.958388 41 1 0 -5.104449 -0.247468 -3.140511 42 1 0 -3.640791 2.041829 2.216521 43 1 0 3.077527 -1.238509 3.243619 44 1 0 -2.874533 4.321614 -1.181336 45 1 0 5.129667 -1.051983 2.235712 46 1 0 3.029793 -0.028342 -1.369645 47 1 0 7.251795 -0.321660 1.220378 48 1 0 5.173432 0.698137 -2.406808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881579 4.569559 6.350372 2.794802 1.350378 8 N 7.089617 4.594900 5.846266 4.737955 2.188973 9 N 9.349291 12.781288 15.664391 9.398596 11.012350 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875434 3.468090 5.732491 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021854 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710989 27 C 4.964232 7.993885 10.970887 4.760766 6.592001 28 C 6.083332 9.967771 13.469717 7.361043 8.720224 29 C 6.283834 9.351897 12.177674 5.927711 7.744651 30 C 6.763164 10.262515 13.379632 7.139472 8.738380 31 C 8.188650 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170052 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893428 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034584 5.746297 4.830503 2.129496 43 H 2.451893 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088211 6.629241 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965189 7.982981 46 H 4.883530 7.354178 10.030881 3.813598 5.903834 47 H 6.790837 10.838770 14.473877 8.408009 9.645195 48 H 7.106842 9.817253 12.278597 6.077093 8.032476 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634640 12.740136 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119678 11.709761 1.531702 14 C 3.005868 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269162 12.831145 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824708 5.032820 4.720266 14.123171 3.861224 20 C 6.778789 4.599149 4.873437 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919998 7.772182 4.748265 23 C 7.356620 5.202486 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754722 4.038001 26 C 3.732183 7.880323 9.758260 4.832391 6.767390 27 C 2.822392 6.432190 8.561858 4.835151 5.497378 28 C 4.866612 8.728555 10.688982 3.509380 7.856296 29 C 4.206438 7.441858 9.605073 3.512157 6.788261 30 C 5.059975 8.535939 10.622197 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953556 2.712288 4.211968 9.330943 2.162198 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282492 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260156 6.373504 7.828251 10.151663 3.496611 38 H 3.737460 1.954486 4.043846 9.561800 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236981 14.979461 4.725561 41 H 7.516983 5.197803 5.490195 13.818169 4.710258 42 H 6.364527 3.226778 2.151805 12.886824 3.901784 43 H 3.356844 7.249097 8.657722 7.743188 5.761917 44 H 7.130102 2.102444 2.147869 11.945225 4.873143 45 H 4.091334 8.317814 10.046665 5.636958 7.075453 46 H 2.442585 5.653268 7.839065 5.658782 4.695866 47 H 5.834819 9.696388 11.598117 3.486759 8.845930 48 H 4.840886 7.556569 9.770867 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003258 6.466712 6.132154 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188904 5.691300 6.947878 5.362867 4.108236 28 C 7.339019 7.754986 9.366536 7.651547 5.968498 29 C 6.549918 6.958960 8.211047 6.628853 5.493888 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235152 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839654 8.562709 6.878849 4.850320 46 H 4.528527 5.065609 6.081784 4.610939 3.695191 47 H 8.283085 8.673909 10.361684 8.623987 6.869059 48 H 7.013778 7.379108 8.447622 6.965352 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105998 6.802416 4.128208 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064412 3.955759 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980420 5.938691 5.163161 45 H 9.233683 9.480852 2.741199 10.605516 10.828771 46 H 7.242445 6.469275 2.659850 8.498594 7.836124 47 H 11.216988 11.087234 4.657331 12.584798 12.469896 48 H 9.665540 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231828 7.962364 0.000000 26 C 8.910537 3.036308 11.050023 1.402751 9.138055 27 C 7.909269 3.766183 9.655547 1.402996 7.705285 28 C 9.945698 4.417375 12.136948 2.424393 9.959425 29 C 9.056387 4.950158 10.877012 2.424381 8.658276 30 C 10.014956 5.216378 12.062681 2.800118 9.744614 31 C 11.244024 6.622181 13.321774 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296462 4.862257 5.744742 4.853032 6.445233 36 H 5.965825 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377343 7.303193 4.142001 40 H 4.608505 8.508619 2.163202 9.947129 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799564 8.189708 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431135 44 H 3.131292 8.473990 5.779871 8.548409 1.081036 45 H 9.104937 2.747013 11.315089 2.163252 9.557806 46 H 7.242785 4.021110 8.730733 2.146168 6.928731 47 H 10.835009 5.085874 13.139143 3.409993 10.907952 48 H 9.348565 5.891261 11.011168 3.410030 8.717526 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683137 4.819712 6.764291 6.054480 6.927084 34 H 6.965097 6.346847 8.177163 7.655784 8.485118 35 H 6.172723 4.650617 7.109572 5.830348 6.966611 36 H 7.656113 6.331375 8.708004 7.563918 8.671663 37 H 6.517096 5.586042 7.614787 6.830812 7.755658 38 H 6.852668 5.113910 7.689461 6.183310 7.402093 39 H 8.698085 6.868169 9.566559 7.931480 9.229651 40 H 11.132540 10.166391 12.354934 11.488466 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227402 8.454248 10.345850 9.660434 10.545992 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726304 8.140530 10.438764 8.973556 10.097063 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063133 2.488744 4.898481 4.857326 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823677 4.719348 3.650929 2.549127 6.701419 43 H 6.632343 5.176369 4.580339 5.216323 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916290 7.000665 6.630324 46 H 4.602419 5.546951 4.307060 5.827692 3.809100 47 H 2.670549 8.961734 7.668986 9.029398 8.124987 48 H 2.672845 8.031251 6.531301 8.177507 6.058489 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503365 6.693395 45 H 7.965618 6.714179 7.399051 9.219556 11.192507 46 H 5.501253 4.985485 4.180611 5.836427 9.387934 47 H 9.694033 8.522933 8.729796 10.630684 13.272389 48 H 7.810868 7.253028 6.257810 7.893426 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588277 9.300160 2.293893 10.228342 0.000000 46 H 8.327657 7.851298 4.769589 7.336119 4.296035 47 H 13.103420 11.190478 4.728491 11.396084 2.463271 48 H 10.347334 10.043466 6.330145 8.910730 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838143359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294534302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3367 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000000607 -0.000000348 2 9 0.000000091 -0.000000041 0.000000166 3 9 -0.000000180 0.000000875 0.000000511 4 8 -0.000000075 0.000000244 0.000000136 5 7 0.000000220 -0.000000046 0.000000715 6 7 -0.000000119 -0.000000216 -0.000000310 7 7 0.000000299 0.000000257 0.000000576 8 7 0.000000509 0.000000088 0.000001030 9 7 -0.000000119 -0.000000452 -0.000000585 10 6 0.000000014 0.000000108 0.000000086 11 6 -0.000000116 0.000000024 -0.000000196 12 6 0.000000207 -0.000000142 0.000000277 13 6 -0.000000052 0.000000355 0.000000216 14 6 -0.000000286 0.000000228 -0.000000398 15 6 0.000000081 -0.000000183 -0.000000370 16 6 -0.000000041 0.000000234 0.000000266 17 6 -0.000000199 0.000000625 0.000000268 18 6 -0.000000070 -0.000000451 -0.000000532 19 6 -0.000000037 0.000000415 0.000000342 20 6 -0.000000228 0.000000807 0.000000398 21 6 0.000000236 0.000000151 0.000000745 22 6 0.000000137 -0.000000681 -0.000000396 23 6 -0.000000181 0.000000697 0.000000387 24 6 0.000000048 -0.000000456 -0.000000433 25 6 0.000000114 0.000000392 0.000001023 26 6 0.000000117 -0.000000675 -0.000000606 27 6 -0.000000104 -0.000000204 -0.000000416 28 6 0.000000033 -0.000000694 -0.000000619 29 6 -0.000000075 -0.000000196 -0.000000429 30 6 -0.000000051 -0.000000462 -0.000000503 31 6 0.000000043 -0.000000409 -0.000000634 32 1 -0.000000070 -0.000000073 -0.000000228 33 1 0.000000236 -0.000000195 0.000000240 34 1 0.000000223 -0.000000241 0.000000254 35 1 -0.000000336 0.000000314 -0.000000380 36 1 -0.000000354 0.000000404 -0.000000327 37 1 -0.000000357 0.000000143 -0.000000615 38 1 -0.000000025 0.000000345 0.000000338 39 1 -0.000000213 0.000000708 0.000000268 40 1 -0.000000003 0.000000329 0.000000345 41 1 -0.000000308 0.000001032 0.000000451 42 1 0.000000431 -0.000000112 0.000000709 43 1 0.000000232 -0.000000900 -0.000000481 44 1 0.000000301 0.000000438 0.000001113 45 1 0.000000125 -0.000000870 -0.000000668 46 1 -0.000000128 -0.000000033 -0.000000284 47 1 0.000000096 -0.000000860 -0.000000742 48 1 -0.000000150 -0.000000017 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.86D-11 DEPred=-2.39D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.10373374D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.000049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554166 -0.958773 1.771966 3 9 0 -6.963783 -0.889612 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745707 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686369 3.488528 0.624293 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761710 -0.391402 -2.121649 21 6 0 -3.218924 2.462672 1.314821 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398370 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318094 -1.390303 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048734 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144599 -1.658519 36 1 0 -1.791734 -2.677199 -1.356498 37 1 0 -0.434535 -3.527913 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027781 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104449 -0.247454 -3.140512 42 1 0 -3.640789 2.041822 2.216533 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874534 4.321620 -1.181317 45 1 0 5.129657 -1.051910 2.235739 46 1 0 3.029804 -0.028410 -1.369670 47 1 0 7.251785 -0.321592 1.220402 48 1 0 5.173443 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350369 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012355 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993892 10.970889 4.760774 6.592025 28 C 6.083332 9.967768 13.469715 7.361038 8.720209 29 C 6.283836 9.351903 12.177675 5.927717 7.744673 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393758 42 H 5.761691 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591286 44 H 7.968119 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982947 46 H 4.883532 7.354189 10.030886 3.813615 5.903878 47 H 6.790837 10.838763 14.473874 8.408001 9.645169 48 H 7.106844 9.817262 12.278599 6.077104 8.032512 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417335 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466035 25 C 6.412108 1.323882 1.352939 11.754729 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432216 8.561884 4.835151 5.497385 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441883 9.605099 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766428 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256717 2.813203 36 H 4.037640 5.454534 6.747545 11.012159 2.760224 37 H 3.260156 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490197 13.818168 4.710258 42 H 6.364526 3.226778 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091339 8.317780 10.046624 5.636957 7.075444 46 H 2.442578 5.653318 7.839114 5.658783 4.695880 47 H 5.834822 9.696362 11.598084 3.486759 8.845922 48 H 4.840881 7.556610 9.770910 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691317 6.947883 5.362852 4.108234 28 C 7.339021 7.754975 9.366533 7.651555 5.968499 29 C 6.549915 6.958976 8.211051 6.628839 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339373 6.839628 8.562704 6.878871 4.850325 46 H 4.528521 5.065643 6.081794 4.610911 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869062 48 H 7.013773 7.379133 8.447629 6.965330 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179114 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579858 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098712 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216982 11.087230 4.657331 12.584794 12.469893 48 H 9.665547 8.670945 4.626316 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231827 7.962364 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909292 3.766187 9.655550 1.402996 7.705313 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056409 4.950161 10.877014 2.424381 8.658303 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377344 7.303192 4.142002 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557768 46 H 7.242829 4.021115 8.730739 2.146168 6.928783 47 H 10.834980 5.085873 13.139140 3.409993 10.907921 48 H 9.348603 5.891266 11.011172 3.410030 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683119 4.819734 6.764278 6.054499 6.927087 34 H 6.965084 6.346863 8.177153 7.655799 8.485121 35 H 6.172733 4.650600 7.109580 5.830333 6.966608 36 H 7.656123 6.331361 8.708011 7.563904 8.671661 37 H 6.517114 5.586022 7.614801 6.830794 7.755655 38 H 6.852657 5.113925 7.689452 6.183324 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354932 11.488470 12.522099 41 H 11.131426 9.359369 12.045104 10.421789 11.726095 42 H 9.227381 8.454269 10.345833 9.660455 10.545994 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726282 8.140559 10.438745 8.973584 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505827 4.629358 3.472629 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916258 7.000640 6.630346 46 H 4.602419 5.546945 4.307102 5.827721 3.809065 47 H 2.670549 8.961738 7.668964 9.029381 8.125001 48 H 2.672845 8.031246 6.531332 8.177530 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554664 8.256402 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693394 45 H 7.965638 6.714213 7.399033 9.219553 11.192503 46 H 5.501226 4.985446 4.180643 5.836433 9.387942 47 H 9.694046 8.522956 8.729782 10.630681 13.272385 48 H 7.810846 7.252997 6.257834 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300122 2.293881 10.228303 0.000000 46 H 8.327660 7.851338 4.769598 7.336173 4.296035 47 H 13.103418 11.190450 4.728488 11.396052 2.463270 48 H 10.347335 10.043500 6.330154 8.910779 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836650555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293041735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2231 2073. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000525 -0.000000394 2 9 0.000000114 -0.000000038 0.000000184 3 9 -0.000000213 0.000000866 0.000000493 4 8 -0.000000093 0.000000339 0.000000121 5 7 0.000000318 0.000000076 0.000000474 6 7 0.000000022 -0.000000196 -0.000000360 7 7 0.000000162 0.000000189 0.000000787 8 7 0.000000291 0.000000284 0.000001009 9 7 -0.000000027 -0.000000443 -0.000000651 10 6 -0.000000059 0.000000195 0.000000126 11 6 -0.000000052 -0.000000057 -0.000000220 12 6 0.000000148 -0.000000059 0.000000282 13 6 -0.000000068 0.000000314 0.000000260 14 6 -0.000000331 0.000000250 -0.000000378 15 6 -0.000000170 -0.000000256 -0.000000246 16 6 0.000000013 0.000000245 0.000000200 17 6 -0.000000173 0.000000622 0.000000278 18 6 0.000000146 -0.000000435 -0.000000292 19 6 -0.000000090 0.000000415 0.000000292 20 6 -0.000000227 0.000000805 0.000000375 21 6 0.000000398 -0.000000046 0.000000796 22 6 0.000000124 -0.000000677 -0.000000551 23 6 -0.000000137 0.000000701 0.000000464 24 6 -0.000000034 -0.000000448 -0.000000515 25 6 0.000000406 0.000000202 0.000000933 26 6 0.000000003 -0.000000705 -0.000000622 27 6 -0.000000013 -0.000000195 -0.000000305 28 6 0.000000074 -0.000000692 -0.000000666 29 6 -0.000000136 -0.000000201 -0.000000414 30 6 -0.000000063 -0.000000457 -0.000000572 31 6 -0.000000100 -0.000000415 -0.000000519 32 1 -0.000000074 -0.000000087 -0.000000216 33 1 0.000000192 -0.000000204 0.000000233 34 1 0.000000237 -0.000000234 0.000000255 35 1 -0.000000325 0.000000318 -0.000000397 36 1 -0.000000353 0.000000396 -0.000000336 37 1 -0.000000345 0.000000130 -0.000000627 38 1 0.000000015 0.000000308 0.000000322 39 1 -0.000000237 0.000000703 0.000000269 40 1 0.000000006 0.000000331 0.000000357 41 1 -0.000000302 0.000001031 0.000000448 42 1 0.000000374 -0.000000133 0.000000788 43 1 0.000000192 -0.000000896 -0.000000554 44 1 0.000000256 0.000000478 0.000001106 45 1 0.000000143 -0.000000910 -0.000000667 46 1 -0.000000110 0.000000002 -0.000000291 47 1 0.000000106 -0.000000893 -0.000000729 48 1 -0.000000151 0.000000001 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000416 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 0.000000031 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.27D-11 DEPred=-6.00D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.40536594D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 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0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00004 0.00004 -2.95721 D90 0.18734 0.00000 0.00000 0.00004 0.00004 0.18738 D91 0.20193 0.00000 0.00000 0.00004 0.00004 0.20197 D92 -2.93667 0.00000 0.00000 0.00004 0.00004 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.272136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671831 2.621709 2 9 0 -3.554165 -0.958765 1.771970 3 9 0 -6.963783 -0.889621 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687795 -0.372884 8 7 0 -3.686371 3.488528 0.624273 9 7 0 8.584635 0.992328 -1.721469 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349060 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906783 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218926 2.462677 1.314807 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398388 26 6 0 5.127245 -0.656782 1.224527 27 6 0 3.959573 -0.086087 -0.813445 28 6 0 6.326042 -0.253784 0.657967 29 6 0 5.153741 0.318141 -1.390285 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243925 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293426 1.048739 1.149656 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144604 -1.658512 36 1 0 -1.791735 -2.677204 -1.356487 37 1 0 -0.434534 -3.527914 -0.590877 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027770 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104449 -0.247470 -3.140511 42 1 0 -3.640792 2.041830 2.216520 43 1 0 3.077527 -1.238505 3.243619 44 1 0 -2.874534 4.321613 -1.181338 45 1 0 5.129669 -1.051996 2.235708 46 1 0 3.029792 -0.028331 -1.369641 47 1 0 7.251797 -0.321672 1.220374 48 1 0 5.173431 0.698148 -2.406804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794801 1.350379 8 N 7.089616 4.594900 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554349 25 C 7.021853 5.085917 6.193116 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710993 27 C 4.964232 7.993885 10.970887 4.760766 6.591999 28 C 6.083331 9.967772 13.469718 7.361044 8.720229 29 C 6.283833 9.351897 12.177674 5.927711 7.744650 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188650 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034583 5.746296 4.830502 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982987 46 H 4.883530 7.354176 10.030881 3.813597 5.903829 47 H 6.790837 10.838771 14.473878 8.408011 9.645201 48 H 7.106841 9.817252 12.278597 6.077093 8.032473 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634642 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414441 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370200 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754724 4.038000 26 C 3.732182 7.880327 9.758265 4.832391 6.767391 27 C 2.822393 6.432187 8.561856 4.835151 5.497377 28 C 4.866611 8.728560 10.688987 3.509380 7.856298 29 C 4.206439 7.441856 9.605071 3.512157 6.788261 30 C 5.059976 8.535941 10.622199 2.592457 7.869072 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954485 4.043846 9.561802 1.929022 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236980 14.979462 4.725561 41 H 7.516983 5.197803 5.490194 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091332 8.317820 10.046673 5.636958 7.075454 46 H 2.442587 5.653262 7.839059 5.658782 4.695864 47 H 5.834819 9.696394 11.598124 3.486759 8.845931 48 H 4.840887 7.556564 9.770862 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151215 6.637907 8.276405 6.579981 4.721817 27 C 5.188904 5.691298 6.947878 5.362869 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968497 29 C 6.549919 6.958959 8.211047 6.628855 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839659 8.562710 6.878845 4.850319 46 H 4.528529 5.065605 6.081783 4.610944 3.695192 47 H 8.283084 8.673913 10.361685 8.623984 6.869059 48 H 7.013779 7.379105 8.447622 6.965355 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105997 6.802417 4.128207 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750254 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340703 8.603733 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316700 4.598906 7.064413 3.955758 5.098707 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233684 9.480852 2.741198 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498594 7.836124 47 H 11.216989 11.087235 4.657331 12.584799 12.469897 48 H 9.665540 8.670941 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910541 3.036309 11.050024 1.402751 9.138060 27 C 7.909267 3.766183 9.655547 1.402996 7.705283 28 C 9.945703 4.417375 12.136949 2.424392 9.959430 29 C 9.056385 4.950157 10.877012 2.424381 8.658274 30 C 10.014958 5.216377 12.062682 2.800118 9.744616 31 C 11.244026 6.622180 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577222 5.089499 5.509244 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947129 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799563 8.189710 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548410 1.081036 45 H 9.104944 2.747013 11.315090 2.163251 9.557814 46 H 7.242779 4.021110 8.730733 2.146168 6.928724 47 H 10.835015 5.085874 13.139144 3.409993 10.907959 48 H 9.348561 5.891261 11.011168 3.410030 8.717521 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819710 6.764295 6.054478 6.927085 34 H 6.965100 6.346846 8.177166 7.655783 8.485119 35 H 6.172720 4.650620 7.109571 5.830350 6.966612 36 H 7.656111 6.331377 8.708002 7.563920 8.671664 37 H 6.517092 5.586045 7.614784 6.830814 7.755657 38 H 6.852671 5.113908 7.689463 6.183309 7.402094 39 H 8.698086 6.868169 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227407 8.454246 10.345855 9.660433 10.545993 43 H 2.935384 4.308810 4.267098 5.311015 5.297211 44 H 9.726309 8.140527 10.438769 8.973553 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823678 4.719347 3.650929 2.549127 6.701419 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916296 7.000669 6.630320 46 H 4.602419 5.546952 4.307054 5.827688 3.809105 47 H 2.670549 8.961734 7.668991 9.029402 8.124984 48 H 2.672845 8.031252 6.531298 8.177505 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239773 4.198411 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965614 6.714172 7.399054 9.219556 11.192508 46 H 5.501257 4.985490 4.180607 5.836427 9.387934 47 H 9.694030 8.522929 8.729800 10.630686 13.272390 48 H 7.810871 7.253032 6.257808 7.893427 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300167 2.293895 10.228350 0.000000 46 H 8.327657 7.851293 4.769588 7.336112 4.296035 47 H 13.103421 11.190485 4.728492 11.396092 2.463271 48 H 10.347335 10.043462 6.330143 8.910725 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838397003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294787872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3367 3151. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000106 -0.000000621 -0.000000363 2 9 0.000000081 -0.000000037 0.000000157 3 9 -0.000000202 0.000000875 0.000000509 4 8 -0.000000082 0.000000245 0.000000147 5 7 0.000000182 0.000000022 0.000000673 6 7 -0.000000145 -0.000000198 -0.000000346 7 7 0.000000253 0.000000237 0.000000640 8 7 0.000000430 0.000000119 0.000001061 9 7 -0.000000104 -0.000000425 -0.000000574 10 6 -0.000000001 0.000000100 0.000000094 11 6 -0.000000142 0.000000063 -0.000000206 12 6 0.000000195 -0.000000113 0.000000291 13 6 -0.000000072 0.000000353 0.000000167 14 6 -0.000000266 0.000000216 -0.000000414 15 6 0.000000097 -0.000000200 -0.000000354 16 6 -0.000000015 0.000000240 0.000000253 17 6 -0.000000172 0.000000627 0.000000319 18 6 -0.000000078 -0.000000469 -0.000000529 19 6 -0.000000026 0.000000412 0.000000372 20 6 -0.000000216 0.000000810 0.000000399 21 6 0.000000328 0.000000046 0.000000780 22 6 0.000000124 -0.000000681 -0.000000351 23 6 -0.000000178 0.000000695 0.000000362 24 6 0.000000065 -0.000000452 -0.000000428 25 6 0.000000211 0.000000380 0.000000956 26 6 0.000000127 -0.000000681 -0.000000576 27 6 -0.000000131 -0.000000217 -0.000000446 28 6 0.000000029 -0.000000685 -0.000000610 29 6 -0.000000041 -0.000000193 -0.000000427 30 6 0.000000009 -0.000000421 -0.000000519 31 6 -0.000000012 -0.000000472 -0.000000644 32 1 -0.000000055 -0.000000069 -0.000000233 33 1 0.000000233 -0.000000208 0.000000246 34 1 0.000000232 -0.000000243 0.000000239 35 1 -0.000000344 0.000000308 -0.000000369 36 1 -0.000000346 0.000000409 -0.000000318 37 1 -0.000000359 0.000000146 -0.000000611 38 1 -0.000000024 0.000000328 0.000000337 39 1 -0.000000219 0.000000703 0.000000278 40 1 -0.000000011 0.000000327 0.000000347 41 1 -0.000000314 0.000001031 0.000000448 42 1 0.000000423 -0.000000094 0.000000703 43 1 0.000000220 -0.000000898 -0.000000486 44 1 0.000000291 0.000000462 0.000001098 45 1 0.000000123 -0.000000861 -0.000000687 46 1 -0.000000135 -0.000000032 -0.000000275 47 1 0.000000091 -0.000000865 -0.000000745 48 1 -0.000000161 -0.000000013 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000415 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 0.000000028 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 3.18D-12 DEPred=-8.27D-12 R=-3.85D-01 Trust test=-3.85D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.20153799D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.051009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621703 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687796 -0.372873 8 7 0 -3.686369 3.488528 0.624291 9 7 0 8.584636 0.992323 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906791 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218924 2.462673 1.314820 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398371 26 6 0 5.127239 -0.656740 1.224542 27 6 0 3.959579 -0.086128 -0.813462 28 6 0 6.326035 -0.253743 0.657980 29 6 0 5.153748 0.318097 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022943 1.050766 33 1 0 -0.293426 1.048734 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144599 -1.658519 36 1 0 -1.791735 -2.677199 -1.356497 37 1 0 -0.434535 -3.527913 -0.590888 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027780 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104449 -0.247456 -3.140512 42 1 0 -3.640789 2.041823 2.216532 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874534 4.321619 -1.181318 45 1 0 5.129658 -1.051917 2.235737 46 1 0 3.029803 -0.028404 -1.369668 47 1 0 7.251786 -0.321598 1.220400 48 1 0 5.173442 0.698071 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012355 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021852 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710972 27 C 4.964234 7.993892 10.970889 4.760773 6.592023 28 C 6.083332 9.967768 13.469716 7.361038 8.720211 29 C 6.283836 9.351903 12.177675 5.927717 7.744671 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188651 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562237 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761691 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591286 44 H 7.968119 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965182 7.982950 46 H 4.883532 7.354189 10.030885 3.813614 5.903874 47 H 6.790837 10.838764 14.473875 8.408002 9.645172 48 H 7.106844 9.817262 12.278599 6.077103 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356620 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754729 4.038002 26 C 3.732185 7.880306 9.758239 4.832391 6.767385 27 C 2.822389 6.432214 8.561882 4.835151 5.497384 28 C 4.866614 8.728542 10.688965 3.509380 7.856292 29 C 4.206436 7.441881 9.605097 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455178 9.663379 11.766428 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454534 6.747544 11.012160 2.760224 37 H 3.260156 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490197 13.818168 4.710258 42 H 6.364526 3.226778 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091339 8.317783 10.046628 5.636957 7.075445 46 H 2.442579 5.653314 7.839110 5.658783 4.695879 47 H 5.834822 9.696364 11.598088 3.486759 8.845923 48 H 4.840882 7.556607 9.770907 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637891 8.276401 6.579994 4.721819 27 C 5.188901 5.691316 6.947883 5.362854 4.108235 28 C 7.339021 7.754976 9.366533 7.651554 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339373 6.839631 8.562704 6.878869 4.850324 46 H 4.528521 5.065640 6.081793 4.610913 3.695187 47 H 8.283088 8.673892 10.361679 8.624000 6.869061 48 H 7.013773 7.379131 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802414 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603734 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064410 3.955762 5.098712 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242454 6.469280 2.659850 8.498601 7.836128 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962364 0.000000 26 C 8.910518 3.036307 11.050021 1.402751 9.138035 27 C 7.909291 3.766187 9.655550 1.402996 7.705311 28 C 9.945683 4.417375 12.136946 2.424393 9.959409 29 C 9.056408 4.950161 10.877014 2.424381 8.658301 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955920 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377344 7.303192 4.142002 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799567 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104903 2.747009 11.315087 2.163252 9.557772 46 H 7.242826 4.021114 8.730738 2.146168 6.928778 47 H 10.834982 5.085873 13.139140 3.409993 10.907924 48 H 9.348600 5.891265 11.011171 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683121 4.819732 6.764279 6.054498 6.927087 34 H 6.965085 6.346862 8.177154 7.655798 8.485121 35 H 6.172732 4.650602 7.109580 5.830334 6.966608 36 H 7.656122 6.331362 8.708010 7.563905 8.671661 37 H 6.517112 5.586024 7.614800 6.830795 7.755655 38 H 6.852658 5.113924 7.689453 6.183323 7.402094 39 H 8.698083 6.868171 9.566557 7.931481 9.229650 40 H 11.132538 10.166395 12.354932 11.488470 12.522099 41 H 11.131426 9.359369 12.045104 10.421788 11.726094 42 H 9.227383 8.454267 10.345835 9.660453 10.545994 43 H 2.935380 4.308818 4.267097 5.311022 5.297216 44 H 9.726284 8.140557 10.438747 8.973582 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505827 4.629358 3.472629 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916261 7.000642 6.630344 46 H 4.602419 5.546946 4.307098 5.827719 3.809068 47 H 2.670549 8.961738 7.668966 9.029383 8.125000 48 H 2.672845 8.031247 6.531329 8.177528 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693394 45 H 7.965636 6.714210 7.399034 9.219553 11.192503 46 H 5.501228 4.985449 4.180641 5.836432 9.387942 47 H 9.694045 8.522954 8.729783 10.630681 13.272385 48 H 7.810848 7.253000 6.257832 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300126 2.293882 10.228306 0.000000 46 H 8.327660 7.851335 4.769597 7.336169 4.296035 47 H 13.103418 11.190452 4.728488 11.396055 2.463270 48 H 10.347335 10.043498 6.330153 8.910775 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836729567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293120729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 458. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000528 -0.000000390 2 9 0.000000109 -0.000000039 0.000000170 3 9 -0.000000201 0.000000867 0.000000497 4 8 -0.000000078 0.000000328 0.000000116 5 7 0.000000344 0.000000016 0.000000516 6 7 0.000000030 -0.000000195 -0.000000322 7 7 0.000000172 0.000000203 0.000000737 8 7 0.000000334 0.000000251 0.000000970 9 7 -0.000000025 -0.000000444 -0.000000653 10 6 -0.000000036 0.000000184 0.000000127 11 6 -0.000000053 -0.000000042 -0.000000207 12 6 0.000000167 -0.000000082 0.000000284 13 6 -0.000000065 0.000000321 0.000000271 14 6 -0.000000329 0.000000245 -0.000000379 15 6 -0.000000151 -0.000000255 -0.000000261 16 6 -0.000000014 0.000000237 0.000000235 17 6 -0.000000189 0.000000622 0.000000252 18 6 0.000000136 -0.000000424 -0.000000336 19 6 -0.000000075 0.000000416 0.000000296 20 6 -0.000000236 0.000000804 0.000000377 21 6 0.000000358 0.000000019 0.000000782 22 6 0.000000136 -0.000000678 -0.000000571 23 6 -0.000000144 0.000000702 0.000000458 24 6 -0.000000060 -0.000000451 -0.000000516 25 6 0.000000339 0.000000256 0.000000980 26 6 0.000000019 -0.000000704 -0.000000626 27 6 -0.000000012 -0.000000188 -0.000000318 28 6 0.000000079 -0.000000692 -0.000000671 29 6 -0.000000144 -0.000000205 -0.000000398 30 6 -0.000000072 -0.000000463 -0.000000567 31 6 -0.000000091 -0.000000409 -0.000000521 32 1 -0.000000079 -0.000000083 -0.000000221 33 1 0.000000193 -0.000000202 0.000000231 34 1 0.000000234 -0.000000236 0.000000256 35 1 -0.000000322 0.000000320 -0.000000399 36 1 -0.000000359 0.000000395 -0.000000338 37 1 -0.000000347 0.000000131 -0.000000624 38 1 0.000000007 0.000000314 0.000000330 39 1 -0.000000228 0.000000705 0.000000264 40 1 0.000000007 0.000000332 0.000000352 41 1 -0.000000302 0.000001031 0.000000449 42 1 0.000000379 -0.000000137 0.000000787 43 1 0.000000208 -0.000000897 -0.000000535 44 1 0.000000266 0.000000458 0.000001118 45 1 0.000000139 -0.000000912 -0.000000656 46 1 -0.000000105 -0.000000002 -0.000000285 47 1 0.000000105 -0.000000891 -0.000000729 48 1 -0.000000152 -0.000000001 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.50D-11 DEPred=-7.05D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.25848865D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.436091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671831 2.621709 2 9 0 -3.554165 -0.958765 1.771970 3 9 0 -6.963783 -0.889621 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827007 2.687795 -0.372885 8 7 0 -3.686371 3.488528 0.624273 9 7 0 8.584635 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906783 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218926 2.462676 1.314806 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398389 26 6 0 5.127246 -0.656783 1.224527 27 6 0 3.959573 -0.086086 -0.813445 28 6 0 6.326042 -0.253785 0.657966 29 6 0 5.153741 0.318142 -1.390284 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653818 -1.243925 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293426 1.048739 1.149656 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144604 -1.658512 36 1 0 -1.791735 -2.677205 -1.356487 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104449 -0.247470 -3.140510 42 1 0 -3.640792 2.041830 2.216519 43 1 0 3.077527 -1.238505 3.243619 44 1 0 -2.874534 4.321613 -1.181339 45 1 0 5.129669 -1.051998 2.235707 46 1 0 3.029792 -0.028329 -1.369640 47 1 0 7.251798 -0.321674 1.220373 48 1 0 5.173431 0.698150 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350372 2.794801 1.350379 8 N 7.089616 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710993 27 C 4.964232 7.993884 10.970887 4.760765 6.591998 28 C 6.083331 9.967772 13.469718 7.361044 8.720229 29 C 6.283833 9.351896 12.177674 5.927710 7.744649 30 C 6.763164 10.262515 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121836 37 H 3.893430 4.681417 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034583 5.746295 4.830502 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968119 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965191 7.982988 46 H 4.883530 7.354176 10.030881 3.813596 5.903827 47 H 6.790837 10.838771 14.473878 8.408011 9.645201 48 H 7.106841 9.817251 12.278597 6.077092 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613945 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414441 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754724 4.038000 26 C 3.732182 7.880328 9.758266 4.832391 6.767391 27 C 2.822393 6.432186 8.561855 4.835151 5.497377 28 C 4.866611 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535941 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256722 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954485 4.043846 9.561801 1.929021 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516983 5.197803 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091332 8.317821 10.046674 5.636958 7.075454 46 H 2.442587 5.653260 7.839057 5.658782 4.695864 47 H 5.834819 9.696395 11.598125 3.486759 8.845932 48 H 4.840887 7.556563 9.770861 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637907 8.276405 6.579981 4.721817 27 C 5.188904 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968497 29 C 6.549919 6.958958 8.211047 6.628855 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839659 8.562710 6.878844 4.850319 46 H 4.528529 5.065604 6.081783 4.610945 3.695192 47 H 8.283084 8.673913 10.361685 8.623984 6.869059 48 H 7.013779 7.379104 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272511 10.047957 3.777795 11.631090 11.431686 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416595 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984458 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064413 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233684 9.480852 2.741198 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665539 8.670941 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962365 0.000000 26 C 8.910542 3.036309 11.050024 1.402751 9.138060 27 C 7.909266 3.766183 9.655547 1.402996 7.705282 28 C 9.945703 4.417375 12.136949 2.424392 9.959431 29 C 9.056384 4.950157 10.877012 2.424381 8.658273 30 C 10.014958 5.216377 12.062682 2.800118 9.744615 31 C 11.244026 6.622180 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577222 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947129 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189710 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104945 2.747013 11.315090 2.163251 9.557815 46 H 7.242778 4.021109 8.730733 2.146168 6.928722 47 H 10.835016 5.085874 13.139144 3.409993 10.907960 48 H 9.348560 5.891261 11.011168 3.410030 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683141 4.819709 6.764295 6.054478 6.927085 34 H 6.965101 6.346845 8.177166 7.655782 8.485119 35 H 6.172720 4.650620 7.109571 5.830351 6.966612 36 H 7.656111 6.331377 8.708002 7.563920 8.671664 37 H 6.517092 5.586046 7.614784 6.830815 7.755657 38 H 6.852671 5.113908 7.689463 6.183309 7.402093 39 H 8.698086 6.868169 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227407 8.454245 10.345855 9.660432 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726310 8.140526 10.438770 8.973552 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823678 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079098 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916297 7.000670 6.630320 46 H 4.602419 5.546953 4.307053 5.827687 3.809106 47 H 2.670549 8.961734 7.668992 9.029402 8.124984 48 H 2.672845 8.031252 6.531296 8.177504 6.058494 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965613 6.714172 7.399054 9.219556 11.192508 46 H 5.501258 4.985492 4.180606 5.836427 9.387933 47 H 9.694030 8.522928 8.729800 10.630686 13.272390 48 H 7.810872 7.253033 6.257807 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300168 2.293895 10.228351 0.000000 46 H 8.327657 7.851292 4.769588 7.336110 4.296035 47 H 13.103421 11.190486 4.728492 11.396093 2.463271 48 H 10.347335 10.043461 6.330143 8.910723 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838650467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295041312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000638 -0.000000372 2 9 0.000000079 -0.000000038 0.000000155 3 9 -0.000000205 0.000000875 0.000000508 4 8 -0.000000087 0.000000244 0.000000139 5 7 0.000000191 -0.000000000 0.000000690 6 7 -0.000000147 -0.000000198 -0.000000343 7 7 0.000000275 0.000000244 0.000000629 8 7 0.000000485 0.000000125 0.000001036 9 7 -0.000000070 -0.000000413 -0.000000590 10 6 0.000000005 0.000000091 0.000000094 11 6 -0.000000138 0.000000061 -0.000000190 12 6 0.000000210 -0.000000109 0.000000294 13 6 -0.000000079 0.000000351 0.000000161 14 6 -0.000000272 0.000000215 -0.000000409 15 6 0.000000077 -0.000000194 -0.000000353 16 6 -0.000000012 0.000000238 0.000000252 17 6 -0.000000172 0.000000627 0.000000322 18 6 -0.000000077 -0.000000480 -0.000000519 19 6 -0.000000024 0.000000413 0.000000369 20 6 -0.000000216 0.000000811 0.000000401 21 6 0.000000300 0.000000068 0.000000767 22 6 0.000000120 -0.000000669 -0.000000355 23 6 -0.000000172 0.000000695 0.000000363 24 6 0.000000037 -0.000000449 -0.000000448 25 6 0.000000140 0.000000386 0.000000985 26 6 0.000000224 -0.000000662 -0.000000577 27 6 -0.000000073 -0.000000185 -0.000000509 28 6 0.000000053 -0.000000607 -0.000000800 29 6 0.000000128 -0.000000204 -0.000000332 30 6 0.000000082 -0.000000400 -0.000000554 31 6 -0.000000324 -0.000000577 -0.000000496 32 1 -0.000000050 -0.000000068 -0.000000239 33 1 0.000000221 -0.000000207 0.000000245 34 1 0.000000228 -0.000000240 0.000000240 35 1 -0.000000339 0.000000310 -0.000000376 36 1 -0.000000345 0.000000409 -0.000000318 37 1 -0.000000359 0.000000144 -0.000000612 38 1 -0.000000025 0.000000332 0.000000332 39 1 -0.000000219 0.000000704 0.000000279 40 1 -0.000000012 0.000000327 0.000000347 41 1 -0.000000313 0.000001032 0.000000450 42 1 0.000000424 -0.000000102 0.000000710 43 1 0.000000227 -0.000000899 -0.000000477 44 1 0.000000301 0.000000452 0.000001102 45 1 0.000000108 -0.000000856 -0.000000663 46 1 -0.000000142 -0.000000051 -0.000000274 47 1 0.000000031 -0.000000857 -0.000000743 48 1 -0.000000183 -0.000000051 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000048 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 2.27D-12 DEPred=-7.44D-12 R=-3.06D-01 Trust test=-3.06D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.95347931D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12467 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 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3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00007 -0.00007 -2.95727 D90 0.18738 -0.00000 0.00000 -0.00007 -0.00007 0.18731 D91 0.20198 -0.00000 0.00000 -0.00007 -0.00007 0.20190 D92 -2.93663 -0.00000 0.00000 -0.00007 -0.00007 -2.93670 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.369407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671847 2.621699 2 9 0 -3.554166 -0.958780 1.771963 3 9 0 -6.963783 -0.889607 -1.441937 4 8 0 -0.771347 0.245922 -1.229449 5 7 0 -2.101969 1.983025 0.745714 6 7 0 1.547138 -1.082996 0.259972 7 7 0 -1.827010 2.687798 -0.372864 8 7 0 -3.686368 3.488528 0.624305 9 7 0 8.584636 0.992316 -1.721476 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600217 0.290940 12 6 0 -1.349060 0.787606 1.042885 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803571 -2.548619 -0.906799 15 6 0 0.480110 -1.430936 0.907692 16 6 0 -3.931950 -0.771252 0.483793 17 6 0 -3.423573 -0.236782 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934682 0.187748 20 6 0 -4.761709 -0.391394 -2.121650 21 6 0 -3.218924 2.462669 1.314830 22 6 0 2.395877 -1.261436 2.404868 23 6 0 -5.668769 -0.737673 -1.129740 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579439 -0.398358 26 6 0 5.127234 -0.656706 1.224553 27 6 0 3.959585 -0.086163 -0.813475 28 6 0 6.326030 -0.253710 0.657991 29 6 0 5.153754 0.318061 -1.390316 30 6 0 6.345016 0.238210 -0.655522 31 6 0 7.579641 0.653808 -1.243932 32 1 0 -1.545338 -2.022947 1.050759 33 1 0 -0.293427 1.048730 1.149666 34 1 0 -1.717347 0.385027 1.985324 35 1 0 -0.124127 -2.144594 -1.658525 36 1 0 -1.791733 -2.677194 -1.356506 37 1 0 -0.434535 -3.527911 -0.590898 38 1 0 -0.965737 1.199991 -1.302734 39 1 0 -2.690566 0.027790 -2.526458 40 1 0 -5.988686 -1.203352 0.958379 41 1 0 -5.104448 -0.247443 -3.140512 42 1 0 -3.640788 2.041817 2.216541 43 1 0 3.077523 -1.238524 3.243616 44 1 0 -2.874535 4.321624 -1.181302 45 1 0 5.129650 -1.051852 2.235760 46 1 0 3.029812 -0.028463 -1.369690 47 1 0 7.251777 -0.321538 1.220420 48 1 0 5.173452 0.698007 -2.406857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790867 7 N 5.881576 4.569560 6.350368 2.794803 1.350379 8 N 7.089613 4.594903 5.846269 4.737959 2.188973 9 N 9.349293 12.781292 15.664390 9.398596 11.012359 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366442 2.394038 3.813388 12 C 3.595795 2.905841 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402102 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538547 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575353 21 C 5.875429 3.468094 5.732494 4.168688 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788776 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599003 11.068320 5.074720 6.554347 25 C 7.021850 5.085919 6.193115 3.992478 2.086161 26 C 4.709569 8.703885 12.383743 6.452141 7.710956 27 C 4.964235 7.993898 10.970891 4.760780 6.592043 28 C 6.083333 9.967765 13.469714 7.361034 8.720198 29 C 6.283837 9.351909 12.177677 5.927722 7.744691 30 C 6.763167 10.262518 13.379632 7.139473 8.738386 31 C 8.188652 11.647220 14.626432 8.360956 9.972917 32 H 2.800027 2.384947 6.071041 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824479 3.980757 5.472921 3.098700 5.121837 37 H 3.893430 4.681415 7.093377 3.842265 5.910776 38 H 5.155363 4.562238 6.353137 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393758 42 H 5.761689 3.034590 5.746303 4.830506 2.129497 43 H 2.451892 6.798774 11.086207 6.084874 6.591285 44 H 7.968117 6.088213 6.629239 4.586618 3.127186 45 H 4.444326 8.696691 12.641317 6.965174 7.982921 46 H 4.883534 7.354199 10.030889 3.813629 5.903913 47 H 6.790837 10.838758 14.473872 8.407995 9.645149 48 H 7.106845 9.817270 12.278602 6.077113 8.032541 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634650 12.740146 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821288 10.016624 1.556886 12 C 3.535544 2.417335 3.596275 10.313192 1.549554 13 C 4.624163 3.312939 4.119682 11.709761 1.531703 14 C 3.005868 5.362143 6.863086 10.066795 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269166 12.831146 2.571201 17 C 5.436373 3.613943 4.437418 12.071055 2.543256 18 C 1.375044 5.963230 7.761822 6.860035 4.371307 19 C 6.824709 5.032818 4.720270 14.123171 3.861225 20 C 6.778790 4.599145 4.873441 13.423850 3.838359 21 C 6.033226 2.199185 1.322011 12.276202 3.504233 22 C 2.313607 6.414438 7.919991 7.772185 4.748263 23 C 7.356621 5.202483 4.986719 14.370198 4.327774 24 C 2.446590 6.672722 8.631297 5.392572 5.466035 25 C 6.412108 1.323882 1.352939 11.754733 4.038002 26 C 3.732188 7.880289 9.758219 4.832390 6.767381 27 C 2.822386 6.432237 8.561905 4.835151 5.497391 28 C 4.866615 8.728528 10.688948 3.509380 7.856288 29 C 4.206433 7.441903 9.605119 3.512157 6.788272 30 C 5.059975 8.535947 10.622203 2.592457 7.869072 31 C 6.455177 9.663382 11.766432 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926733 2.142093 33 H 2.953556 2.712289 4.211967 9.330951 2.162198 34 H 3.973511 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282494 7.045064 9.256713 2.813203 36 H 4.037640 5.454533 6.747546 11.012155 2.760224 37 H 3.260156 6.373504 7.828253 10.151655 3.496611 38 H 3.737462 1.954487 4.043849 9.561804 1.929021 39 H 5.191934 3.529779 4.784939 11.344977 2.702396 40 H 7.569076 5.850880 5.236984 14.979463 4.725561 41 H 7.516984 5.197800 5.490199 13.818166 4.710258 42 H 6.364527 3.226778 2.151805 12.886832 3.901787 43 H 3.356844 7.249095 8.657715 7.743196 5.761915 44 H 7.130104 2.102444 2.147869 11.945237 4.873144 45 H 4.091344 8.317753 10.046592 5.636956 7.075437 46 H 2.442572 5.653358 7.839153 5.658782 4.695891 47 H 5.834824 9.696340 11.598059 3.486759 8.845917 48 H 4.840878 7.556643 9.770945 3.491783 7.107918 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070397 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548294 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366457 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801093 2.439602 4.668655 6.142819 21 C 4.798992 2.525110 3.396483 5.990207 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569041 3.462954 4.003260 6.466715 6.132155 26 C 6.151221 6.637878 8.276398 6.580004 4.721821 27 C 5.188898 5.691332 6.947887 5.362840 4.108233 28 C 7.339023 7.754966 9.366530 7.651561 5.968501 29 C 6.549912 6.958989 8.211055 6.628828 5.493885 30 C 7.514187 7.898433 9.341687 7.676709 6.294983 31 C 8.887420 9.217871 10.634232 8.980393 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888080 2.128570 3.580772 4.896372 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959783 2.864006 3.700779 6.235155 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979218 45 H 6.339379 6.839608 8.562699 6.878888 4.850329 46 H 4.528515 5.065670 6.081802 4.610888 3.695184 47 H 8.283091 8.673876 10.361674 8.624012 6.869063 48 H 7.013768 7.379154 8.447634 6.965311 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106001 6.802412 4.128212 4.726020 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215987 9.078860 25 C 4.579969 4.102870 7.257718 5.179115 4.750254 26 C 9.090141 9.070486 2.508881 10.458045 10.443116 27 C 8.026741 7.446680 2.476205 9.327950 8.824141 28 C 10.272505 10.047952 3.777796 11.631085 11.431681 29 C 9.340712 8.603737 3.756219 10.622174 9.967677 30 C 10.389085 9.843685 4.267622 11.710037 11.220752 31 C 11.727428 11.051834 5.697013 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173432 4.657468 4.199275 5.170900 35 H 4.579859 3.813008 4.066254 5.604466 4.979494 36 H 3.405854 2.965028 5.338907 4.190255 3.825060 37 H 4.581053 4.600171 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316707 4.598912 7.064408 3.955766 5.098714 43 H 7.547693 8.272066 2.218151 8.899715 9.537152 44 H 5.461507 4.629231 7.980418 5.938691 5.163160 45 H 9.233673 9.480846 2.741201 10.605509 10.828768 46 H 7.242463 6.469286 2.659850 8.498608 7.836133 47 H 11.216978 11.087227 4.657332 12.584790 12.469890 48 H 9.665553 8.670948 4.626316 10.889437 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825183 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807846 2.538197 9.735807 0.000000 25 C 2.086456 7.638328 5.231828 7.962364 0.000000 26 C 8.910499 3.036306 11.050020 1.402751 9.138016 27 C 7.909312 3.766189 9.655552 1.402996 7.705335 28 C 9.945668 4.417375 12.136945 2.424393 9.959393 29 C 9.056428 4.950164 10.877016 2.424381 8.658325 30 C 10.014962 5.216381 12.062681 2.800119 9.744621 31 C 11.244032 6.622184 13.321773 4.229540 10.822229 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760951 6.105836 4.568849 3.887185 34 H 2.649697 4.450333 5.155368 5.915379 4.131559 35 H 6.296465 4.862257 5.744745 4.853030 6.445237 36 H 5.965828 5.804169 4.341033 6.371066 6.410207 37 H 6.875440 4.703483 5.955920 5.380502 7.494789 38 H 3.677342 5.577220 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377343 7.303192 4.142002 40 H 4.608509 8.508619 2.163202 9.947130 5.903387 41 H 5.545267 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883914 4.799570 8.189706 3.146438 43 H 7.554091 1.081048 9.791564 2.946812 8.431131 44 H 3.131292 8.473985 5.779870 8.548409 1.081036 45 H 9.104870 2.747006 11.315085 2.163252 9.557738 46 H 7.242865 4.021118 8.730743 2.146167 6.928824 47 H 10.834957 5.085871 13.139137 3.409993 10.907896 48 H 9.348634 5.891269 11.011175 3.410030 8.717608 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813225 6.126229 8.077308 7.504465 8.383431 33 H 5.683105 4.819752 6.764267 6.054516 6.927090 34 H 6.965074 6.346877 8.177146 7.655811 8.485123 35 H 6.172742 4.650586 7.109586 5.830320 6.966605 36 H 7.656131 6.331350 8.708017 7.563893 8.671658 37 H 6.517128 5.586005 7.614811 6.830778 7.755653 38 H 6.852649 5.113938 7.689445 6.183335 7.402095 39 H 8.698081 6.868173 9.566555 7.931483 9.229649 40 H 11.132535 10.166399 12.354930 11.488473 12.522100 41 H 11.131425 9.359370 12.045103 10.421789 11.726094 42 H 9.227366 8.454287 10.345820 9.660472 10.545996 43 H 2.935378 4.308823 4.267097 5.311028 5.297220 44 H 9.726264 8.140582 10.438730 8.973607 10.097071 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206765 3.061839 4.255809 4.713275 0.000000 36 H 9.946402 2.506726 4.733744 4.533272 1.776454 37 H 9.063125 2.488743 4.898481 4.857325 1.774752 38 H 8.563017 4.032641 2.547380 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629357 3.472631 40 H 13.870787 4.519249 6.127352 4.671392 6.490544 41 H 12.856726 5.778100 6.575076 6.176299 5.531642 42 H 11.823683 4.719350 3.650927 2.549126 6.701423 43 H 6.632351 5.176368 4.580335 5.216320 5.924737 44 H 11.079106 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848556 5.916233 7.000621 6.630363 46 H 4.602418 5.546940 4.307136 5.827745 3.809038 47 H 2.670549 8.961741 7.668947 9.029368 8.125011 48 H 2.672844 8.031242 6.531357 8.177550 6.058442 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081173 4.634552 2.417973 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478890 6.250607 4.754096 2.505922 4.300761 42 H 6.201188 7.013105 4.499985 5.239777 4.198418 43 H 6.851317 5.681491 6.554663 8.256401 9.349850 44 H 7.084251 8.241200 3.660990 4.503365 6.693395 45 H 7.965655 6.714240 7.399018 9.219551 11.192500 46 H 5.501205 4.985414 4.180669 5.836438 9.387949 47 H 9.694056 8.522973 8.729770 10.630677 13.272381 48 H 7.810828 7.252972 6.257852 7.893432 11.812421 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300094 2.293871 10.228271 0.000000 46 H 8.327662 7.851371 4.769604 7.336216 4.296035 47 H 13.103416 11.190428 4.728486 11.396026 2.463269 48 H 10.347336 10.043529 6.330160 8.910818 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835740819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292132205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 762. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000155 -0.000000472 -0.000000377 2 9 0.000000124 -0.000000036 0.000000187 3 9 -0.000000216 0.000000862 0.000000487 4 8 -0.000000102 0.000000359 0.000000129 5 7 0.000000310 0.000000127 0.000000431 6 7 0.000000006 -0.000000223 -0.000000378 7 7 0.000000143 0.000000168 0.000000810 8 7 0.000000214 0.000000285 0.000001053 9 7 -0.000000054 -0.000000476 -0.000000655 10 6 -0.000000082 0.000000232 0.000000129 11 6 -0.000000017 -0.000000107 -0.000000230 12 6 0.000000128 -0.000000070 0.000000267 13 6 -0.000000059 0.000000308 0.000000299 14 6 -0.000000351 0.000000271 -0.000000373 15 6 -0.000000159 -0.000000248 -0.000000247 16 6 0.000000033 0.000000253 0.000000196 17 6 -0.000000172 0.000000619 0.000000260 18 6 0.000000159 -0.000000405 -0.000000258 19 6 -0.000000116 0.000000412 0.000000270 20 6 -0.000000225 0.000000806 0.000000358 21 6 0.000000420 -0.000000081 0.000000812 22 6 0.000000113 -0.000000708 -0.000000555 23 6 -0.000000133 0.000000702 0.000000500 24 6 -0.000000006 -0.000000454 -0.000000490 25 6 0.000000525 0.000000159 0.000000890 26 6 -0.000000056 -0.000000726 -0.000000611 27 6 -0.000000061 -0.000000199 -0.000000264 28 6 0.000000039 -0.000000758 -0.000000544 29 6 -0.000000267 -0.000000192 -0.000000491 30 6 -0.000000082 -0.000000485 -0.000000563 31 6 0.000000128 -0.000000291 -0.000000595 32 1 -0.000000085 -0.000000097 -0.000000208 33 1 0.000000192 -0.000000198 0.000000228 34 1 0.000000241 -0.000000231 0.000000257 35 1 -0.000000326 0.000000316 -0.000000396 36 1 -0.000000355 0.000000389 -0.000000341 37 1 -0.000000342 0.000000129 -0.000000632 38 1 0.000000029 0.000000302 0.000000326 39 1 -0.000000244 0.000000703 0.000000263 40 1 0.000000014 0.000000332 0.000000360 41 1 -0.000000300 0.000001031 0.000000446 42 1 0.000000372 -0.000000126 0.000000780 43 1 0.000000193 -0.000000895 -0.000000572 44 1 0.000000237 0.000000492 0.000001104 45 1 0.000000147 -0.000000925 -0.000000685 46 1 -0.000000112 0.000000020 -0.000000297 47 1 0.000000145 -0.000000906 -0.000000717 48 1 -0.000000144 0.000000030 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001104 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 9.55D-12 DEPred=-2.37D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.95952863D-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: 0.46336 0.53664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 -0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 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-3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13278 -0.00000 -0.00000 0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.220782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621705 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963783 -0.889615 -1.441933 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745705 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372874 8 7 0 -3.686371 3.488528 0.624288 9 7 0 8.584636 0.992321 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787611 1.042882 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548622 -0.906790 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236790 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187752 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218926 2.462673 1.314818 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398374 26 6 0 5.127240 -0.656747 1.224539 27 6 0 3.959579 -0.086122 -0.813459 28 6 0 6.326037 -0.253751 0.657977 29 6 0 5.153748 0.318103 -1.390300 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579642 0.653812 -1.243929 32 1 0 -1.545338 -2.022943 1.050767 33 1 0 -0.293427 1.048735 1.149661 34 1 0 -1.717346 0.385035 1.985322 35 1 0 -0.124129 -2.144598 -1.658518 36 1 0 -1.791734 -2.677199 -1.356495 37 1 0 -0.434534 -3.527912 -0.590887 38 1 0 -0.965737 1.199987 -1.302738 39 1 0 -2.690566 0.027780 -2.526459 40 1 0 -5.988685 -1.203349 0.958383 41 1 0 -5.104448 -0.247457 -3.140512 42 1 0 -3.640792 2.041823 2.216530 43 1 0 3.077525 -1.238512 3.243618 44 1 0 -2.874535 4.321618 -1.181321 45 1 0 5.129660 -1.051929 2.235732 46 1 0 3.029802 -0.028392 -1.369664 47 1 0 7.251788 -0.321611 1.220395 48 1 0 5.173441 0.698082 -2.406829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594901 5.846267 4.737956 2.188973 9 N 9.349291 12.781291 15.664391 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732492 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021851 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452147 7.710977 27 C 4.964233 7.993891 10.970889 4.760773 6.592021 28 C 6.083332 9.967769 13.469716 7.361040 8.720216 29 C 6.283835 9.351903 12.177676 5.927717 7.744670 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188651 11.647219 14.626434 8.360956 9.972916 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965183 7.982957 46 H 4.883531 7.354187 10.030885 3.813612 5.903869 47 H 6.790836 10.838765 14.473875 8.408003 9.645178 48 H 7.106843 9.817261 12.278599 6.077103 8.032506 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634647 12.740144 0.000000 10 C 3.179293 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066799 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138800 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778790 4.599147 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276200 3.504231 22 C 2.313607 6.414439 7.919995 7.772183 4.748264 23 C 7.356620 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672723 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754731 4.038001 26 C 3.732185 7.880310 9.758245 4.832391 6.767387 27 C 2.822390 6.432211 8.561880 4.835151 5.497384 28 C 4.866613 8.728546 10.688971 3.509380 7.856294 29 C 4.206436 7.441879 9.605095 3.512157 6.788267 30 C 5.059975 8.535945 10.622203 2.592457 7.869072 31 C 6.455177 9.663380 11.766431 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045061 9.256717 2.813202 36 H 4.037639 5.454534 6.747543 11.012159 2.760225 37 H 3.260155 6.373504 7.828252 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490195 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886831 3.901785 43 H 3.356844 7.249095 8.657718 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945234 4.873143 45 H 4.091338 8.317790 10.046637 5.636957 7.075447 46 H 2.442580 5.653308 7.839104 5.658782 4.695877 47 H 5.834821 9.696371 11.598096 3.486759 8.845925 48 H 4.840883 7.556603 9.770902 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637894 8.276402 6.579991 4.721819 27 C 5.188901 5.691315 6.947883 5.362856 4.108235 28 C 7.339021 7.754979 9.366534 7.651552 5.968499 29 C 6.549916 6.958974 8.211051 6.628842 5.493887 30 C 7.514187 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979217 45 H 6.339371 6.839636 8.562705 6.878864 4.850323 46 H 4.528523 5.065637 6.081792 4.610918 3.695188 47 H 8.283087 8.673896 10.361680 8.623996 6.869061 48 H 7.013774 7.379129 8.447628 6.965334 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090145 9.070489 2.508881 10.458048 10.443118 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272508 10.047955 3.777796 11.631088 11.431684 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579857 3.813006 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581053 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955761 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233679 9.480850 2.741200 10.605514 10.828770 46 H 7.242453 6.469280 2.659850 8.498600 7.836128 47 H 11.216984 11.087232 4.657331 12.584795 12.469894 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962366 0.000000 26 C 8.910523 3.036308 11.050022 1.402751 9.138041 27 C 7.909289 3.766186 9.655550 1.402996 7.705308 28 C 9.945688 4.417375 12.136947 2.424393 9.959414 29 C 9.056407 4.950160 10.877014 2.424381 8.658299 30 C 10.014961 5.216379 12.062682 2.800119 9.744620 31 C 11.244031 6.622182 13.321774 4.229539 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568851 3.887184 34 H 2.649698 4.450335 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744742 4.853031 6.445234 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578567 7.200832 3.377343 7.303193 4.142000 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799566 8.189709 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431132 44 H 3.131292 8.473987 5.779870 8.548410 1.081036 45 H 9.104911 2.747010 11.315088 2.163252 9.557780 46 H 7.242820 4.021113 8.730738 2.146168 6.928772 47 H 10.834990 5.085873 13.139141 3.409993 10.907931 48 H 9.348597 5.891264 11.011171 3.410030 8.717563 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683126 4.819731 6.764283 6.054497 6.927089 34 H 6.965089 6.346861 8.177158 7.655798 8.485122 35 H 6.172730 4.650604 7.109578 5.830336 6.966608 36 H 7.656120 6.331364 8.708008 7.563907 8.671661 37 H 6.517108 5.586026 7.614796 6.830796 7.755654 38 H 6.852661 5.113923 7.689455 6.183322 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229650 40 H 11.132538 10.166395 12.354933 11.488470 12.522100 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227389 8.454266 10.345840 9.660453 10.545997 43 H 2.935381 4.308816 4.267097 5.311021 5.297215 44 H 9.726289 8.140554 10.438752 8.973580 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823682 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216321 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848548 5.916267 7.000648 6.630340 46 H 4.602418 5.546947 4.307094 5.827716 3.809073 47 H 2.670549 8.961737 7.668972 9.029387 8.124997 48 H 2.672844 8.031247 6.531327 8.177527 6.058469 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198414 43 H 6.851318 5.681491 6.554662 8.256401 9.349851 44 H 7.084250 8.241198 3.660988 4.503364 6.693394 45 H 7.965632 6.714203 7.399038 9.219554 11.192504 46 H 5.501232 4.985454 4.180637 5.836432 9.387941 47 H 9.694042 8.522949 8.729786 10.630682 13.272386 48 H 7.810851 7.253003 6.257829 7.893430 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300134 2.293884 10.228314 0.000000 46 H 8.327660 7.851331 4.769595 7.336161 4.296035 47 H 13.103419 11.190460 4.728489 11.396063 2.463270 48 H 10.347335 10.043495 6.330151 8.910770 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837178731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293569822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000575 -0.000000349 2 9 0.000000098 -0.000000037 0.000000181 3 9 -0.000000220 0.000000868 0.000000498 4 8 -0.000000090 0.000000287 0.000000147 5 7 0.000000184 0.000000059 0.000000636 6 7 -0.000000137 -0.000000223 -0.000000350 7 7 0.000000241 0.000000208 0.000000690 8 7 0.000000362 0.000000156 0.000001094 9 7 -0.000000128 -0.000000460 -0.000000585 10 6 -0.000000051 0.000000143 0.000000099 11 6 -0.000000105 -0.000000006 -0.000000220 12 6 0.000000160 -0.000000105 0.000000271 13 6 -0.000000080 0.000000338 0.000000203 14 6 -0.000000294 0.000000245 -0.000000403 15 6 0.000000054 -0.000000194 -0.000000360 16 6 0.000000026 0.000000253 0.000000198 17 6 -0.000000159 0.000000621 0.000000325 18 6 -0.000000034 -0.000000453 -0.000000462 19 6 -0.000000065 0.000000408 0.000000344 20 6 -0.000000205 0.000000811 0.000000381 21 6 0.000000373 0.000000008 0.000000765 22 6 0.000000125 -0.000000694 -0.000000378 23 6 -0.000000157 0.000000699 0.000000411 24 6 0.000000074 -0.000000454 -0.000000425 25 6 0.000000306 0.000000313 0.000000914 26 6 0.000000102 -0.000000687 -0.000000579 27 6 -0.000000117 -0.000000205 -0.000000415 28 6 0.000000019 -0.000000688 -0.000000633 29 6 -0.000000055 -0.000000197 -0.000000435 30 6 -0.000000032 -0.000000452 -0.000000518 31 6 0.000000051 -0.000000399 -0.000000633 32 1 -0.000000067 -0.000000083 -0.000000219 33 1 0.000000231 -0.000000198 0.000000241 34 1 0.000000238 -0.000000235 0.000000248 35 1 -0.000000343 0.000000305 -0.000000372 36 1 -0.000000345 0.000000401 -0.000000324 37 1 -0.000000353 0.000000141 -0.000000620 38 1 -0.000000001 0.000000319 0.000000327 39 1 -0.000000236 0.000000702 0.000000275 40 1 -0.000000005 0.000000328 0.000000355 41 1 -0.000000312 0.000001031 0.000000446 42 1 0.000000413 -0.000000099 0.000000716 43 1 0.000000216 -0.000000894 -0.000000514 44 1 0.000000272 0.000000475 0.000001097 45 1 0.000000125 -0.000000882 -0.000000685 46 1 -0.000000139 -0.000000017 -0.000000286 47 1 0.000000101 -0.000000878 -0.000000734 48 1 -0.000000162 -0.000000001 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -4.23D-11 DEPred=-2.22D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.58423462D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 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A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.362738D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671836 2.621704 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963782 -0.889615 -1.441936 4 8 0 -0.771346 0.245920 -1.229449 5 7 0 -2.101970 1.983027 0.745708 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827011 2.687797 -0.372871 8 7 0 -3.686372 3.488527 0.624293 9 7 0 8.584638 0.992317 -1.721475 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906792 15 6 0 0.480110 -1.430932 0.907696 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423572 -0.236788 -1.772293 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934683 0.187750 20 6 0 -4.761709 -0.391402 -2.121650 21 6 0 -3.218927 2.462672 1.314821 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398369 26 6 0 5.127240 -0.656739 1.224542 27 6 0 3.959581 -0.086131 -0.813463 28 6 0 6.326036 -0.253743 0.657980 29 6 0 5.153749 0.318093 -1.390304 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579643 0.653809 -1.243930 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293428 1.048735 1.149663 34 1 0 -1.717347 0.385033 1.985323 35 1 0 -0.124128 -2.144596 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434533 -3.527911 -0.590889 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690565 0.027782 -2.526458 40 1 0 -5.988686 -1.203351 0.958381 41 1 0 -5.104447 -0.247455 -3.140513 42 1 0 -3.640792 2.041821 2.216533 43 1 0 3.077525 -1.238511 3.243618 44 1 0 -2.874537 4.321620 -1.181316 45 1 0 5.129658 -1.051914 2.235737 46 1 0 3.029804 -0.028407 -1.369670 47 1 0 7.251786 -0.321598 1.220400 48 1 0 5.173444 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790869 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089612 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781292 15.664391 9.398597 11.012361 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402100 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990880 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554350 25 C 7.021849 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710974 27 C 4.964234 7.993894 10.970889 4.760774 6.592028 28 C 6.083332 9.967770 13.469716 7.361039 8.720214 29 C 6.283836 9.351905 12.177676 5.927718 7.744677 30 C 6.763166 10.262519 13.379633 7.139474 8.738388 31 C 8.188651 11.647221 14.626434 8.360957 9.972919 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513476 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155362 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084873 6.591285 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965181 7.982951 46 H 4.883532 7.354191 10.030886 3.813616 5.903880 47 H 6.790837 10.838765 14.473875 8.408002 9.645175 48 H 7.106843 9.817264 12.278600 6.077105 8.032516 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599963 10.634651 12.740148 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535546 2.417334 3.596275 10.313193 1.549554 13 C 4.624163 3.312940 4.119680 11.709762 1.531703 14 C 3.005867 5.362143 6.863084 10.066797 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138799 4.269164 12.831147 2.571201 17 C 5.436372 3.613944 4.437416 12.071056 2.543256 18 C 1.375044 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720268 14.123172 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276203 3.504232 22 C 2.313607 6.414439 7.919994 7.772184 4.748263 23 C 7.356620 5.202484 4.986717 14.370199 4.327774 24 C 2.446590 6.672724 8.631300 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754735 4.038002 26 C 3.732185 7.880308 9.758242 4.832391 6.767386 27 C 2.822389 6.432219 8.561887 4.835151 5.497386 28 C 4.866614 8.728545 10.688969 3.509380 7.856293 29 C 4.206436 7.441887 9.605103 3.512157 6.788269 30 C 5.059975 8.535948 10.622206 2.592457 7.869073 31 C 6.455178 9.663384 11.766434 1.163035 9.183523 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953559 2.712289 4.211967 9.330952 2.162198 34 H 3.973513 3.297852 3.919329 10.965402 2.202718 35 H 2.756945 5.282493 7.045062 9.256716 2.813202 36 H 4.037639 5.454534 6.747544 11.012158 2.760225 37 H 3.260154 6.373504 7.828252 10.151656 3.496611 38 H 3.737462 1.954486 4.043848 9.561805 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569076 5.850880 5.236982 14.979464 4.725561 41 H 7.516983 5.197801 5.490197 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886834 3.901786 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130105 2.102444 2.147869 11.945238 4.873144 45 H 4.091339 8.317784 10.046629 5.636957 7.075445 46 H 2.442579 5.653320 7.839116 5.658782 4.695881 47 H 5.834822 9.696367 11.598091 3.486759 8.845924 48 H 4.840882 7.556614 9.770914 3.491782 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396482 5.990205 5.385980 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637893 8.276401 6.579994 4.721819 27 C 5.188901 5.691320 6.947884 5.362852 4.108235 28 C 7.339021 7.754978 9.366534 7.651554 5.968499 29 C 6.549915 6.958979 8.211052 6.628839 5.493887 30 C 7.514187 7.898434 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339373 6.839632 8.562704 6.878869 4.850324 46 H 4.528521 5.065645 6.081795 4.610911 3.695188 47 H 8.283088 8.673894 10.361679 8.623999 6.869061 48 H 7.013773 7.379136 8.447630 6.965329 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802415 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579968 4.102870 7.257720 5.179115 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026738 7.446677 2.476205 9.327947 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843685 4.267622 11.710038 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581052 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064412 3.955762 5.098711 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629231 7.980420 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242456 6.469281 2.659850 8.498602 7.836129 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665549 8.670945 4.626316 10.889434 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962367 0.000000 26 C 8.910520 3.036307 11.050022 1.402751 9.138038 27 C 7.909296 3.766187 9.655550 1.402996 7.705316 28 C 9.945686 4.417375 12.136947 2.424393 9.959412 29 C 9.056414 4.950161 10.877015 2.424381 8.658307 30 C 10.014964 5.216379 12.062682 2.800119 9.744623 31 C 11.244034 6.622182 13.321775 4.229539 10.822231 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568852 3.887184 34 H 2.649697 4.450334 5.155369 5.915381 4.131559 35 H 6.296463 4.862258 5.744742 4.853030 6.445235 36 H 5.965826 5.804169 4.341031 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380499 7.494788 38 H 3.677342 5.577220 5.089498 5.509244 3.140627 39 H 4.578568 7.200832 3.377343 7.303192 4.142001 40 H 4.608507 8.508620 2.163202 9.947131 5.903386 41 H 5.545266 9.382659 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799567 8.189710 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431131 44 H 3.131292 8.473986 5.779870 8.548412 1.081036 45 H 9.104904 2.747009 11.315087 2.163252 9.557772 46 H 7.242831 4.021114 8.730739 2.146168 6.928784 47 H 10.834985 5.085873 13.139141 3.409993 10.907927 48 H 9.348607 5.891265 11.011172 3.410030 8.717575 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683123 4.819737 6.764282 6.054504 6.927092 34 H 6.965088 6.346866 8.177157 7.655802 8.485124 35 H 6.172732 4.650600 7.109579 5.830332 6.966607 36 H 7.656122 6.331361 8.708010 7.563904 8.671660 37 H 6.517111 5.586021 7.614798 6.830792 7.755653 38 H 6.852659 5.113926 7.689454 6.183326 7.402096 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227386 8.454272 10.345838 9.660459 10.545999 43 H 2.935380 4.308818 4.267097 5.311022 5.297216 44 H 9.726286 8.140562 10.438750 8.973588 10.097073 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845524 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255810 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063126 2.488744 4.898482 4.857326 1.774752 38 H 8.563018 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856727 5.778099 6.575076 6.176300 5.531639 42 H 11.823685 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580335 5.216321 5.924738 44 H 11.079108 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848549 5.916262 7.000644 6.630344 46 H 4.602419 5.546946 4.307104 5.827723 3.809066 47 H 2.670549 8.961738 7.668969 9.029385 8.124999 48 H 2.672845 8.031247 6.531336 8.177533 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217107 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239776 4.198415 43 H 6.851318 5.681492 6.554662 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965636 6.714209 7.399034 9.219553 11.192504 46 H 5.501227 4.985445 4.180644 5.836433 9.387943 47 H 9.694044 8.522952 8.729784 10.630681 13.272386 48 H 7.810846 7.252996 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425161 7.546607 0.000000 44 H 5.448614 4.162932 9.269420 0.000000 45 H 11.588276 9.300127 2.293882 10.228307 0.000000 46 H 8.327660 7.851341 4.769597 7.336175 4.296035 47 H 13.103418 11.190456 4.728488 11.396058 2.463270 48 H 10.347335 10.043504 6.330153 8.910783 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836442899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292834039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000572 -0.000000349 2 9 0.000000095 -0.000000032 0.000000169 3 9 -0.000000265 0.000000863 0.000000489 4 8 -0.000000093 0.000000311 0.000000150 5 7 0.000000115 0.000000078 0.000000689 6 7 -0.000000225 -0.000000243 -0.000000335 7 7 0.000000265 0.000000168 0.000000710 8 7 0.000000340 0.000000129 0.000001125 9 7 -0.000000138 -0.000000461 -0.000000579 10 6 -0.000000090 0.000000139 0.000000106 11 6 -0.000000115 -0.000000013 -0.000000197 12 6 0.000000176 -0.000000093 0.000000275 13 6 -0.000000132 0.000000331 0.000000182 14 6 -0.000000306 0.000000253 -0.000000403 15 6 0.000000122 -0.000000171 -0.000000408 16 6 0.000000094 0.000000270 0.000000155 17 6 -0.000000118 0.000000609 0.000000393 18 6 -0.000000110 -0.000000469 -0.000000491 19 6 -0.000000062 0.000000405 0.000000379 20 6 -0.000000176 0.000000817 0.000000357 21 6 0.000000444 -0.000000016 0.000000733 22 6 0.000000111 -0.000000711 -0.000000316 23 6 -0.000000141 0.000000702 0.000000416 24 6 0.000000120 -0.000000459 -0.000000403 25 6 0.000000304 0.000000345 0.000000883 26 6 0.000000320 -0.000000682 -0.000000590 27 6 -0.000000065 -0.000000106 -0.000000558 28 6 0.000000038 -0.000000593 -0.000000976 29 6 0.000000264 -0.000000164 -0.000000282 30 6 0.000000082 -0.000000435 -0.000000526 31 6 -0.000000392 -0.000000540 -0.000000427 32 1 -0.000000057 -0.000000081 -0.000000227 33 1 0.000000210 -0.000000201 0.000000238 34 1 0.000000248 -0.000000221 0.000000231 35 1 -0.000000345 0.000000300 -0.000000371 36 1 -0.000000334 0.000000398 -0.000000322 37 1 -0.000000351 0.000000137 -0.000000624 38 1 0.000000009 0.000000299 0.000000322 39 1 -0.000000253 0.000000697 0.000000276 40 1 -0.000000013 0.000000328 0.000000358 41 1 -0.000000320 0.000001029 0.000000441 42 1 0.000000419 -0.000000085 0.000000695 43 1 0.000000244 -0.000000891 -0.000000495 44 1 0.000000269 0.000000479 0.000001092 45 1 0.000000096 -0.000000920 -0.000000670 46 1 -0.000000177 -0.000000007 -0.000000272 47 1 -0.000000001 -0.000000907 -0.000000759 48 1 -0.000000213 -0.000000014 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000060 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.50775278D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30914 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08909 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27256 D15 -0.20216 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 -0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96088 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 D64 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.160079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621712 2 9 0 -3.554164 -0.958755 1.771973 3 9 0 -6.963783 -0.889622 -1.441925 4 8 0 -0.771346 0.245907 -1.229454 5 7 0 -2.101965 1.983032 0.745690 6 7 0 1.547137 -1.082997 0.259978 7 7 0 -1.827004 2.687793 -0.372894 8 7 0 -3.686369 3.488528 0.624260 9 7 0 8.584632 0.992340 -1.721463 10 6 0 -1.491788 -0.228674 -0.118117 11 6 0 -0.879069 -1.600217 0.290954 12 6 0 -1.349057 0.787616 1.042874 13 6 0 -2.971508 -0.419825 -0.464532 14 6 0 -0.803575 -2.548631 -0.906776 15 6 0 0.480110 -1.430930 0.907703 16 6 0 -3.931949 -0.771244 0.483802 17 6 0 -3.423573 -0.236803 -1.772291 18 6 0 2.643292 -0.980273 1.083772 19 6 0 -5.275576 -0.934677 0.187760 20 6 0 -4.761710 -0.391419 -2.121646 21 6 0 -3.218924 2.462679 1.314797 22 6 0 2.395880 -1.261426 2.404874 23 6 0 -5.668769 -0.737685 -1.129731 24 6 0 3.928008 -0.574167 0.501537 25 6 0 -2.805265 3.579431 -0.398401 26 6 0 5.127249 -0.656811 1.224517 27 6 0 3.959567 -0.086057 -0.813434 28 6 0 6.326045 -0.253810 0.657957 29 6 0 5.153736 0.318174 -1.390272 30 6 0 6.345014 0.238221 -0.655514 31 6 0 7.579638 0.653828 -1.243920 32 1 0 -1.545339 -2.022938 1.050779 33 1 0 -0.293424 1.048741 1.149650 34 1 0 -1.717342 0.385048 1.985318 35 1 0 -0.124133 -2.144612 -1.658507 36 1 0 -1.791738 -2.677211 -1.356479 37 1 0 -0.434537 -3.527919 -0.590867 38 1 0 -0.965734 1.199976 -1.302748 39 1 0 -2.690567 0.027759 -2.526460 40 1 0 -5.988685 -1.203337 0.958394 41 1 0 -5.104449 -0.247481 -3.140510 42 1 0 -3.640790 2.041835 2.216511 43 1 0 3.077529 -1.238501 3.243620 44 1 0 -2.874531 4.321608 -1.181354 45 1 0 5.129676 -1.052051 2.235687 46 1 0 3.029783 -0.028280 -1.369622 47 1 0 7.251804 -0.321720 1.220356 48 1 0 5.173421 0.698206 -2.406781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266597 6.299273 0.000000 5 N 4.998689 3.437477 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059372 4.790866 7 N 5.881580 4.569557 6.350372 2.794802 1.350379 8 N 7.089619 4.594895 5.846261 4.737954 2.188973 9 N 9.349288 12.781285 15.664391 9.398594 11.012342 10 C 3.820457 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905838 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317146 17 C 6.224929 3.619403 3.615025 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302823 5.604725 19 C 6.536342 2.339567 2.346901 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468084 5.732487 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074720 6.554346 25 C 7.021856 5.085913 6.193114 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452155 7.711005 27 C 4.964231 7.993879 10.970885 4.760758 6.591978 28 C 6.083331 9.967774 13.469718 7.361046 8.720236 29 C 6.283833 9.351891 12.177672 5.927705 7.744629 30 C 6.763163 10.262513 13.379632 7.139471 8.738374 31 C 8.188647 11.647213 14.626433 8.360953 9.972902 32 H 2.800027 2.384950 6.071039 3.308502 4.055947 33 H 3.263179 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394993 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980760 5.472918 3.098701 5.121837 37 H 3.893428 4.681420 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353140 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857008 40 H 6.952596 2.578492 2.609745 5.840172 5.030385 41 H 8.334067 5.200171 2.598972 4.761443 5.393760 42 H 5.761696 3.034577 5.746292 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968122 6.088208 6.629238 4.586615 3.127187 45 H 4.444326 8.696713 12.641320 6.965197 7.983010 46 H 4.883529 7.354166 10.030877 3.813582 5.903792 47 H 6.790836 10.838775 14.473879 8.408015 9.645215 48 H 7.106840 9.817243 12.278594 6.077083 8.032441 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634630 12.740127 0.000000 10 C 3.179291 2.946703 4.380057 10.275983 0.000000 11 C 2.480918 4.441430 5.821284 10.016627 1.556886 12 C 3.535543 2.417334 3.596274 10.313178 1.549554 13 C 4.624161 3.312941 4.119675 11.709759 1.531702 14 C 3.005868 5.362142 6.863080 10.066807 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492510 4.138799 4.269157 12.831142 2.571200 17 C 5.436370 3.613947 4.437411 12.071055 2.543256 18 C 1.375043 5.963232 7.761826 6.860033 4.371307 19 C 6.824708 5.032820 4.720261 14.123169 3.861224 20 C 6.778787 4.599150 4.873433 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276184 3.504229 22 C 2.313608 6.414443 7.920001 7.772179 4.748266 23 C 7.356619 5.202486 4.986710 14.370197 4.327774 24 C 2.446590 6.672719 8.631297 5.392570 5.466034 25 C 6.412106 1.323882 1.352939 11.754713 4.038000 26 C 3.732181 7.880339 9.758279 4.832390 6.767394 27 C 2.822396 6.432164 8.561832 4.835150 5.497371 28 C 4.866611 8.728568 10.688997 3.509379 7.856300 29 C 4.206442 7.441833 9.605047 3.512155 6.788255 30 C 5.059976 8.535933 10.622192 2.592456 7.869069 31 C 6.455178 9.663364 11.766415 1.163035 9.183518 32 H 3.327501 4.929215 5.928084 10.926735 2.142094 33 H 2.953555 2.712287 4.211968 9.330934 2.162198 34 H 3.973510 3.297852 3.919329 10.965386 2.202718 35 H 2.756946 5.282491 7.045056 9.256728 2.813201 36 H 4.037640 5.454535 6.747540 11.012169 2.760225 37 H 3.260155 6.373504 7.828249 10.151669 3.496611 38 H 3.737459 1.954486 4.043846 9.561795 1.929022 39 H 5.191931 3.529783 4.784933 11.344978 2.702396 40 H 7.569074 5.850881 5.236975 14.979459 4.725560 41 H 7.516981 5.197805 5.490192 13.818169 4.710258 42 H 6.364526 3.226778 2.151804 12.886816 3.901782 43 H 3.356844 7.249097 8.657723 7.743182 5.761917 44 H 7.130101 2.102444 2.147869 11.945215 4.873142 45 H 4.091328 8.317844 10.046701 5.636958 7.075460 46 H 2.442593 5.653220 7.839018 5.658781 4.695852 47 H 5.834817 9.696410 11.598144 3.486758 8.845935 48 H 4.840891 7.556528 9.770824 3.491781 7.107891 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525109 3.396476 5.990202 5.385979 22 C 3.912638 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919870 5.476762 6.968532 5.316929 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151213 6.637915 8.276407 6.579974 4.721815 27 C 5.188907 5.691281 6.947873 5.362882 4.108239 28 C 7.339018 7.754994 9.366538 7.651540 5.968496 29 C 6.549922 6.958943 8.211042 6.628867 5.493891 30 C 7.514189 7.898423 9.341685 7.676717 6.294983 31 C 8.887422 9.217859 10.634230 8.980404 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845579 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170834 3.536667 1.090858 2.731279 36 H 2.169542 4.237675 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728033 39 H 3.724198 3.888082 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959779 2.864005 3.700769 6.235149 5.545709 43 H 4.950126 5.342575 7.142232 5.831397 3.498589 44 H 6.420091 4.445600 4.796292 7.180838 6.979217 45 H 6.339361 6.839676 8.562714 6.878829 4.850315 46 H 4.528534 5.065576 6.081775 4.610967 3.695195 47 H 8.283081 8.673923 10.361688 8.623975 6.869057 48 H 7.013784 7.379081 8.447615 6.965375 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746606 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414267 4.105996 6.802416 4.128203 4.726013 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078859 25 C 4.579965 4.102868 7.257720 5.179112 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026726 7.446670 2.476205 9.327938 8.824134 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340698 8.603730 3.756219 10.622164 9.967672 30 C 10.389082 9.843685 4.267620 11.710035 11.220753 31 C 11.727424 11.051835 5.697011 13.031868 12.416594 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122446 4.470816 3.570089 5.448029 5.721976 34 H 2.914798 4.173434 4.657469 4.199277 5.170902 35 H 4.579857 3.813002 4.066254 5.604463 4.979488 36 H 3.405854 2.965025 5.338906 4.190254 3.825056 37 H 4.581054 4.600168 4.332199 5.546785 5.559257 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316695 4.598904 7.064412 3.955753 5.098704 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461503 4.629230 7.980420 5.938688 5.163159 45 H 9.233688 9.480854 2.741198 10.605520 10.828772 46 H 7.242436 6.469268 2.659851 8.498587 7.836119 47 H 11.216992 11.087237 4.657330 12.584801 12.469897 48 H 9.665532 8.670936 4.626316 10.889421 9.998770 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713787 8.820789 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231825 7.962363 0.000000 26 C 8.910554 3.036310 11.050025 1.402751 9.138074 27 C 7.909245 3.766181 9.655544 1.402996 7.705258 28 C 9.945712 4.417375 12.136949 2.424392 9.959440 29 C 9.056364 4.950155 10.877009 2.424381 8.658250 30 C 10.014951 5.216375 12.062680 2.800117 9.744608 31 C 11.244016 6.622177 13.321773 4.229538 10.822211 32 H 4.794929 4.236353 4.838303 5.688421 5.922337 33 H 3.253467 3.760960 6.105836 4.568847 3.887184 34 H 2.649698 4.450337 5.155370 5.915376 4.131559 35 H 6.296459 4.862257 5.744740 4.853033 6.445231 36 H 5.965822 5.804168 4.341031 6.371068 6.410204 37 H 6.875436 4.703479 5.955919 5.380501 7.494786 38 H 3.677340 5.577223 5.089500 5.509242 3.140625 39 H 4.578565 7.200833 3.377343 7.303192 4.142000 40 H 4.608500 8.508620 2.163202 9.947129 5.903383 41 H 5.545262 9.382660 2.145225 9.744563 5.239338 42 H 1.080819 6.883924 4.799559 8.189708 3.146438 43 H 7.554099 1.081048 9.791566 2.946807 8.431136 44 H 3.131292 8.473992 5.779868 8.548408 1.081036 45 H 9.104970 2.747017 11.315091 2.163251 9.557841 46 H 7.242742 4.021107 8.730728 2.146168 6.928682 47 H 10.835033 5.085875 13.139145 3.409992 10.907978 48 H 9.348527 5.891258 11.011164 3.410030 8.717481 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412167 2.412561 1.402733 1.401929 0.000000 31 C 3.718221 3.719900 2.452027 2.453382 1.429422 32 H 6.813217 6.126238 8.077302 7.504474 8.383433 33 H 5.683151 4.819689 6.764301 6.054459 6.927078 34 H 6.965107 6.346830 8.177169 7.655768 8.485112 35 H 6.172713 4.650635 7.109566 5.830365 6.966616 36 H 7.656105 6.331389 8.707998 7.563932 8.671668 37 H 6.517081 5.586063 7.614776 6.830832 7.755662 38 H 6.852677 5.113893 7.689467 6.183296 7.402089 39 H 8.698087 6.868165 9.566561 7.931478 9.229650 40 H 11.132543 10.166386 12.354936 11.488462 12.522097 41 H 11.131427 9.359366 12.045106 10.421787 11.726095 42 H 9.227419 8.454225 10.345863 9.660413 10.545986 43 H 2.935386 4.308806 4.267098 5.311010 5.297208 44 H 9.726323 8.140502 10.438780 8.973528 10.097057 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238339 3.318475 0.000000 34 H 9.845509 2.588695 1.779431 0.000000 35 H 8.206779 3.061839 4.255808 4.713274 0.000000 36 H 9.946415 2.506726 4.733745 4.533274 1.776454 37 H 9.063138 2.488745 4.898482 4.857327 1.774752 38 H 8.563009 4.032642 2.547377 3.469929 3.467149 39 H 10.368894 4.279432 4.505828 4.629359 3.472624 40 H 13.870783 4.519248 6.127351 4.671393 6.490542 41 H 12.856729 5.778097 6.575076 6.176302 5.531635 42 H 11.823669 4.719346 3.650930 2.549127 6.701416 43 H 6.632338 5.176370 4.580340 5.216323 5.924738 44 H 11.079087 6.855832 4.775704 5.182992 7.043036 45 H 4.584758 6.848537 5.916318 7.000685 6.630305 46 H 4.602418 5.546957 4.307018 5.827663 3.809133 47 H 2.670548 8.961731 7.669004 9.029411 8.124975 48 H 2.672844 8.031257 6.531269 8.177483 6.058515 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810606 0.000000 39 H 3.081170 4.634548 2.417976 0.000000 40 H 5.014509 6.217110 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201180 7.013101 4.499982 5.239771 4.198405 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084248 8.241196 3.660987 4.503365 6.693391 45 H 7.965599 6.714148 7.399066 9.219557 11.192511 46 H 5.501278 4.985523 4.180579 5.836421 9.387927 47 H 9.694022 8.522914 8.729808 10.630686 13.272393 48 H 7.810891 7.253059 6.257786 7.893423 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588276 9.300192 2.293904 10.228378 0.000000 46 H 8.327654 7.851259 4.769582 7.336068 4.296035 47 H 13.103421 11.190501 4.728493 11.396112 2.463272 48 H 10.347333 10.043430 6.330137 8.910682 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841338214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297728826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2553 210. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000089 -0.000000618 -0.000000497 2 9 0.000000089 -0.000000056 0.000000148 3 9 -0.000000040 0.000000894 0.000000551 4 8 -0.000000019 0.000000246 0.000000073 5 7 0.000000561 -0.000000140 0.000000397 6 7 0.000000334 -0.000000041 -0.000000303 7 7 0.000000074 0.000000369 0.000000606 8 7 0.000000417 0.000000321 0.000000753 9 7 0.000000257 -0.000000287 -0.000000746 10 6 0.000000168 0.000000109 0.000000142 11 6 -0.000000127 0.000000145 -0.000000225 12 6 0.000000229 -0.000000110 0.000000351 13 6 0.000000087 0.000000365 0.000000254 14 6 -0.000000247 0.000000139 -0.000000390 15 6 -0.000000377 -0.000000394 -0.000000061 16 6 -0.000000313 0.000000159 0.000000473 17 6 -0.000000325 0.000000659 0.000000048 18 6 0.000000399 -0.000000430 -0.000000320 19 6 -0.000000010 0.000000435 0.000000263 20 6 -0.000000362 0.000000779 0.000000475 21 6 0.000000195 0.000000136 0.000000897 22 6 0.000000178 -0.000000577 -0.000000764 23 6 -0.000000198 0.000000685 0.000000356 24 6 -0.000000246 -0.000000417 -0.000000640 25 6 0.000000240 0.000000287 0.000001143 26 6 -0.000000419 -0.000000757 -0.000000582 27 6 -0.000000065 -0.000000370 -0.000000077 28 6 0.000000125 -0.000000829 -0.000000116 29 6 -0.000000668 -0.000000256 -0.000000548 30 6 -0.000000073 -0.000000343 -0.000000722 31 6 0.000000117 -0.000000474 -0.000000693 32 1 -0.000000077 -0.000000041 -0.000000239 33 1 0.000000206 -0.000000231 0.000000237 34 1 0.000000207 -0.000000289 0.000000280 35 1 -0.000000307 0.000000344 -0.000000414 36 1 -0.000000394 0.000000415 -0.000000333 37 1 -0.000000366 0.000000142 -0.000000592 38 1 -0.000000071 0.000000349 0.000000373 39 1 -0.000000158 0.000000712 0.000000254 40 1 0.000000020 0.000000336 0.000000320 41 1 -0.000000285 0.000001031 0.000000473 42 1 0.000000341 -0.000000186 0.000000877 43 1 0.000000138 -0.000000910 -0.000000577 44 1 0.000000303 0.000000410 0.000001143 45 1 0.000000187 -0.000000831 -0.000000699 46 1 0.000000003 -0.000000031 -0.000000250 47 1 0.000000269 -0.000000852 -0.000000690 48 1 -0.000000089 0.000000000 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000101 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.59D-11 DEPred=-2.16D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.76207789D-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: 0.45515 0.54485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 -0.00000 -0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 -0.00000 0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 -0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 0.00000 -0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.192022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671837 2.621707 2 9 0 -3.554164 -0.958765 1.771969 3 9 0 -6.963784 -0.889616 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101966 1.983029 0.745698 6 7 0 1.547138 -1.082996 0.259976 7 7 0 -1.827005 2.687795 -0.372884 8 7 0 -3.686368 3.488528 0.624276 9 7 0 8.584633 0.992332 -1.721467 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290948 12 6 0 -1.349058 0.787613 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803574 -2.548627 -0.906785 15 6 0 0.480110 -1.430933 0.907699 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423574 -0.236795 -1.772292 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934679 0.187756 20 6 0 -4.761711 -0.391410 -2.121646 21 6 0 -3.218923 2.462676 1.314808 22 6 0 2.395879 -1.261431 2.404872 23 6 0 -5.668770 -0.737681 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579434 -0.398386 26 6 0 5.127243 -0.656773 1.224531 27 6 0 3.959574 -0.086095 -0.813449 28 6 0 6.326040 -0.253773 0.657970 29 6 0 5.153742 0.318133 -1.390287 30 6 0 6.345014 0.238218 -0.655517 31 6 0 7.579639 0.653821 -1.243924 32 1 0 -1.545339 -2.022941 1.050771 33 1 0 -0.293424 1.048737 1.149655 34 1 0 -1.717343 0.385040 1.985320 35 1 0 -0.124131 -2.144606 -1.658514 36 1 0 -1.791736 -2.677205 -1.356489 37 1 0 -0.434536 -3.527916 -0.590879 38 1 0 -0.965735 1.199981 -1.302744 39 1 0 -2.690567 0.027770 -2.526459 40 1 0 -5.988685 -1.203342 0.958390 41 1 0 -5.104450 -0.247467 -3.140510 42 1 0 -3.640789 2.041829 2.216521 43 1 0 3.077527 -1.238511 3.243619 44 1 0 -2.874532 4.321614 -1.181336 45 1 0 5.129666 -1.051978 2.235714 46 1 0 3.029793 -0.028347 -1.369646 47 1 0 7.251794 -0.321653 1.220380 48 1 0 5.173432 0.698134 -2.406809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881579 4.569559 6.350371 2.794802 1.350379 8 N 7.089617 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781286 15.664391 9.398595 11.012347 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302824 5.604723 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599001 11.068319 5.074721 6.554346 25 C 7.021854 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703891 12.383746 6.452150 7.710986 27 C 4.964232 7.993885 10.970887 4.760766 6.592001 28 C 6.083332 9.967770 13.469717 7.361042 8.720221 29 C 6.283834 9.351896 12.177674 5.927711 7.744650 30 C 6.763164 10.262514 13.379632 7.139472 8.738378 31 C 8.188649 11.647215 14.626433 8.360954 9.972906 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980759 5.472919 3.098700 5.121837 37 H 3.893428 4.681417 7.093376 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034583 5.746296 4.830503 2.129496 43 H 2.451893 6.798774 11.086207 6.084875 6.591287 44 H 7.968121 6.088211 6.629239 4.586616 3.127186 45 H 4.444326 8.696704 12.641319 6.965189 7.982977 46 H 4.883530 7.354177 10.030882 3.813599 5.903835 47 H 6.790836 10.838768 14.473877 8.408008 9.645190 48 H 7.106842 9.817252 12.278597 6.077093 8.032476 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634636 12.740132 0.000000 10 C 3.179292 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312940 4.119677 11.709760 1.531702 14 C 3.005869 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269161 12.831143 2.571201 17 C 5.436372 3.613945 4.437413 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860034 4.371307 19 C 6.824708 5.032820 4.720264 14.123170 3.861224 20 C 6.778789 4.599148 4.873435 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276189 3.504230 22 C 2.313608 6.414441 7.919997 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370198 4.327774 24 C 2.446590 6.672719 8.631296 5.392571 5.466034 25 C 6.412106 1.323881 1.352939 11.754719 4.038001 26 C 3.732183 7.880320 9.758257 4.832390 6.767389 27 C 2.822392 6.432189 8.561858 4.835151 5.497378 28 C 4.866612 8.728552 10.688978 3.509380 7.856295 29 C 4.206438 7.441857 9.605072 3.512156 6.788261 30 C 5.059976 8.535937 10.622195 2.592457 7.869070 31 C 6.455178 9.663370 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926734 2.142094 33 H 2.953554 2.712288 4.211968 9.330939 2.162198 34 H 3.973510 3.297852 3.919329 10.965391 2.202718 35 H 2.756947 5.282492 7.045059 9.256723 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260156 6.373504 7.828250 10.151665 3.496611 38 H 3.737460 1.954486 4.043846 9.561798 1.929021 39 H 5.191933 3.529781 4.784934 11.344979 2.702396 40 H 7.569074 5.850881 5.236979 14.979460 4.725561 41 H 7.516983 5.197803 5.490194 13.818169 4.710258 42 H 6.364525 3.226778 2.151805 12.886821 3.901784 43 H 3.356844 7.249096 8.657721 7.743188 5.761917 44 H 7.130101 2.102444 2.147869 11.945222 4.873143 45 H 4.091334 8.317810 10.046661 5.636958 7.075452 46 H 2.442585 5.653270 7.839066 5.658782 4.695866 47 H 5.834819 9.696384 11.598112 3.486759 8.845928 48 H 4.840885 7.556569 9.770866 3.491782 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437300 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919870 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151216 6.637901 8.276404 6.579985 4.721817 27 C 5.188904 5.691299 6.947878 5.362867 4.108236 28 C 7.339019 7.754983 9.366535 7.651549 5.968498 29 C 6.549918 6.958959 8.211047 6.628853 5.493888 30 C 7.514188 7.898426 9.341685 7.676715 6.294983 31 C 8.887422 9.217863 10.634231 8.980400 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545709 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339367 6.839651 8.562709 6.878851 4.850320 46 H 4.528527 5.065610 6.081785 4.610938 3.695191 47 H 8.283085 8.673905 10.361683 8.623989 6.869059 48 H 7.013778 7.379107 8.447622 6.965351 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802414 4.128207 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257719 5.179114 4.750253 26 C 9.090146 9.070491 2.508880 10.458049 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272509 10.047956 3.777795 11.631089 11.431685 29 C 9.340703 8.603733 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173434 4.657468 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546785 5.559259 38 H 3.984457 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316700 4.598906 7.064410 3.955757 5.098707 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980419 5.938690 5.163160 45 H 9.233682 9.480852 2.741199 10.605516 10.828771 46 H 7.242446 6.469275 2.659850 8.498594 7.836125 47 H 11.216986 11.087234 4.657331 12.584797 12.469895 48 H 9.665540 8.670941 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638332 5.231827 7.962363 0.000000 26 C 8.910533 3.036308 11.050023 1.402751 9.138052 27 C 7.909268 3.766184 9.655547 1.402996 7.705285 28 C 9.945695 4.417375 12.136948 2.424392 9.959422 29 C 9.056386 4.950158 10.877012 2.424381 8.658276 30 C 10.014954 5.216378 12.062681 2.800118 9.744611 31 C 11.244021 6.622180 13.321774 4.229539 10.822216 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568847 3.887184 34 H 2.649698 4.450335 5.155369 5.915376 4.131559 35 H 6.296461 4.862257 5.744743 4.853033 6.445233 36 H 5.965825 5.804168 4.341032 6.371068 6.410205 37 H 6.875438 4.703480 5.955919 5.380502 7.494787 38 H 3.677340 5.577222 5.089499 5.509242 3.140625 39 H 4.578565 7.200833 3.377343 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545263 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883920 4.799562 8.189706 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431134 44 H 3.131292 8.473989 5.779869 8.548407 1.081036 45 H 9.104933 2.747012 11.315089 2.163252 9.557803 46 H 7.242786 4.021111 8.730734 2.146168 6.928733 47 H 10.835004 5.085874 13.139143 3.409993 10.907947 48 H 9.348565 5.891262 11.011168 3.410030 8.717526 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453383 1.429422 32 H 6.813220 6.126235 8.077305 7.504471 8.383432 33 H 5.683134 4.819711 6.764288 6.054478 6.927081 34 H 6.965094 6.346846 8.177160 7.655783 8.485115 35 H 6.172724 4.650617 7.109574 5.830349 6.966612 36 H 7.656115 6.331375 8.708005 7.563918 8.671664 37 H 6.517098 5.586042 7.614790 6.830813 7.755659 38 H 6.852667 5.113910 7.689459 6.183310 7.402091 39 H 8.698086 6.868169 9.566559 7.931481 9.229651 40 H 11.132539 10.166391 12.354933 11.488466 12.522097 41 H 11.131427 9.359369 12.045106 10.421789 11.726096 42 H 9.227399 8.454247 10.345846 9.660433 10.545989 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726301 8.140530 10.438760 8.973555 10.097061 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876939 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238344 3.318474 0.000000 34 H 9.845513 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255808 4.713274 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563012 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176301 5.531639 42 H 11.823673 4.719347 3.650929 2.549127 6.701419 43 H 6.632343 5.176369 4.580338 5.216321 5.924738 44 H 11.079093 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848544 5.916286 7.000661 6.630326 46 H 4.602418 5.546951 4.307060 5.827692 3.809098 47 H 2.670548 8.961735 7.668982 9.029394 8.124989 48 H 2.672844 8.031251 6.531300 8.177506 6.058488 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239773 4.198410 43 H 6.851318 5.681490 6.554664 8.256402 9.349850 44 H 7.084249 8.241197 3.660988 4.503364 6.693393 45 H 7.965620 6.714182 7.399049 9.219556 11.192506 46 H 5.501251 4.985483 4.180612 5.836428 9.387935 47 H 9.694035 8.522937 8.729794 10.630684 13.272388 48 H 7.810867 7.253027 6.257810 7.893427 11.812410 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300155 2.293892 10.228338 0.000000 46 H 8.327658 7.851299 4.769590 7.336121 4.296035 47 H 13.103420 11.190474 4.728491 11.396080 2.463271 48 H 10.347335 10.043465 6.330145 8.910730 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839352801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295743704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1582 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000117 -0.000000585 -0.000000345 2 9 0.000000093 -0.000000042 0.000000183 3 9 -0.000000179 0.000000873 0.000000512 4 8 -0.000000074 0.000000265 0.000000119 5 7 0.000000295 -0.000000020 0.000000608 6 7 0.000000044 -0.000000167 -0.000000350 7 7 0.000000208 0.000000240 0.000000654 8 7 0.000000442 0.000000178 0.000000970 9 7 -0.000000086 -0.000000440 -0.000000600 10 6 0.000000023 0.000000126 0.000000098 11 6 -0.000000132 0.000000025 -0.000000229 12 6 0.000000198 -0.000000081 0.000000302 13 6 -0.000000047 0.000000340 0.000000199 14 6 -0.000000297 0.000000219 -0.000000394 15 6 -0.000000038 -0.000000234 -0.000000282 16 6 -0.000000050 0.000000227 0.000000261 17 6 -0.000000209 0.000000625 0.000000259 18 6 -0.000000016 -0.000000456 -0.000000415 19 6 -0.000000047 0.000000417 0.000000328 20 6 -0.000000230 0.000000803 0.000000415 21 6 0.000000297 0.000000068 0.000000790 22 6 0.000000139 -0.000000667 -0.000000513 23 6 -0.000000171 0.000000703 0.000000376 24 6 -0.000000030 -0.000000463 -0.000000451 25 6 0.000000210 0.000000346 0.000001013 26 6 0.000000044 -0.000000691 -0.000000614 27 6 -0.000000099 -0.000000222 -0.000000352 28 6 0.000000038 -0.000000740 -0.000000519 29 6 -0.000000210 -0.000000193 -0.000000466 30 6 -0.000000095 -0.000000475 -0.000000480 31 6 0.000000171 -0.000000369 -0.000000696 32 1 -0.000000073 -0.000000076 -0.000000218 33 1 0.000000219 -0.000000208 0.000000241 34 1 0.000000222 -0.000000250 0.000000260 35 1 -0.000000322 0.000000327 -0.000000394 36 1 -0.000000360 0.000000407 -0.000000328 37 1 -0.000000352 0.000000132 -0.000000608 38 1 -0.000000021 0.000000336 0.000000331 39 1 -0.000000213 0.000000703 0.000000276 40 1 -0.000000007 0.000000328 0.000000354 41 1 -0.000000304 0.000001030 0.000000454 42 1 0.000000401 -0.000000129 0.000000756 43 1 0.000000197 -0.000000904 -0.000000517 44 1 0.000000291 0.000000450 0.000001108 45 1 0.000000140 -0.000000883 -0.000000686 46 1 -0.000000114 -0.000000010 -0.000000283 47 1 0.000000125 -0.000000876 -0.000000747 48 1 -0.000000138 0.000000013 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001108 RMS 0.000000415 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 0.000000022 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 3.59D-11 DEPred=-2.19D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.33769988D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 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D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.442644D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671836 2.621708 2 9 0 -3.554165 -0.958762 1.771970 3 9 0 -6.963783 -0.889618 -1.441928 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101966 1.983030 0.745697 6 7 0 1.547138 -1.082996 0.259976 7 7 0 -1.827006 2.687795 -0.372886 8 7 0 -3.686369 3.488529 0.624273 9 7 0 8.584634 0.992333 -1.721467 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290949 12 6 0 -1.349058 0.787614 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803574 -2.548627 -0.906783 15 6 0 0.480110 -1.430932 0.907700 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934679 0.187757 20 6 0 -4.761710 -0.391412 -2.121647 21 6 0 -3.218923 2.462677 1.314806 22 6 0 2.395879 -1.261430 2.404872 23 6 0 -5.668769 -0.737682 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398389 26 6 0 5.127245 -0.656781 1.224528 27 6 0 3.959572 -0.086087 -0.813445 28 6 0 6.326041 -0.253781 0.657967 29 6 0 5.153740 0.318142 -1.390284 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579639 0.653822 -1.243924 32 1 0 -1.545339 -2.022940 1.050773 33 1 0 -0.293424 1.048738 1.149654 34 1 0 -1.717343 0.385042 1.985320 35 1 0 -0.124131 -2.144607 -1.658512 36 1 0 -1.791736 -2.677205 -1.356487 37 1 0 -0.434536 -3.527916 -0.590876 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027767 -2.526460 40 1 0 -5.988685 -1.203341 0.958390 41 1 0 -5.104450 -0.247471 -3.140510 42 1 0 -3.640789 2.041830 2.216520 43 1 0 3.077527 -1.238509 3.243619 44 1 0 -2.874533 4.321612 -1.181339 45 1 0 5.129668 -1.051994 2.235709 46 1 0 3.029791 -0.028333 -1.369641 47 1 0 7.251796 -0.321668 1.220375 48 1 0 5.173430 0.698149 -2.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998688 3.437478 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881580 4.569558 6.350371 2.794802 1.350379 8 N 7.089618 4.594897 5.846264 4.737955 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012347 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604724 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468087 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074721 6.554346 25 C 7.021855 5.085915 6.193114 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710990 27 C 4.964232 7.993884 10.970886 4.760765 6.591996 28 C 6.083332 9.967771 13.469717 7.361043 8.720225 29 C 6.283834 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262514 13.379632 7.139472 8.738378 31 C 8.188649 11.647216 14.626433 8.360955 9.972907 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980760 5.472919 3.098701 5.121837 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034581 5.746296 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084876 6.591288 44 H 7.968121 6.088209 6.629238 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965191 7.982984 46 H 4.883530 7.354175 10.030881 3.813595 5.903826 47 H 6.790837 10.838770 14.473877 8.408010 9.645197 48 H 7.106841 9.817250 12.278596 6.077091 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634637 12.740133 0.000000 10 C 3.179291 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313183 1.549554 13 C 4.624162 3.312940 4.119677 11.709760 1.531702 14 C 3.005869 5.362143 6.863082 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269160 12.831144 2.571201 17 C 5.436371 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860034 4.371307 19 C 6.824708 5.032819 4.720264 14.123170 3.861225 20 C 6.778789 4.599149 4.873436 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276189 3.504230 22 C 2.313608 6.414442 7.919998 7.772181 4.748265 23 C 7.356620 5.202485 4.986713 14.370198 4.327774 24 C 2.446590 6.672720 8.631297 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754720 4.038001 26 C 3.732182 7.880325 9.758262 4.832391 6.767390 27 C 2.822393 6.432185 8.561853 4.835151 5.497376 28 C 4.866612 8.728557 10.688983 3.509380 7.856296 29 C 4.206439 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535937 10.622195 2.592457 7.869070 31 C 6.455178 9.663371 11.766421 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953554 2.712288 4.211968 9.330939 2.162198 34 H 3.973509 3.297852 3.919329 10.965390 2.202718 35 H 2.756946 5.282492 7.045059 9.256723 2.813202 36 H 4.037640 5.454534 6.747542 11.012165 2.760225 37 H 3.260156 6.373504 7.828250 10.151666 3.496611 38 H 3.737460 1.954486 4.043846 9.561799 1.929021 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569075 5.850880 5.236978 14.979460 4.725561 41 H 7.516982 5.197804 5.490195 13.818169 4.710258 42 H 6.364525 3.226778 2.151805 12.886821 3.901784 43 H 3.356844 7.249098 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945222 4.873143 45 H 4.091333 8.317818 10.046670 5.636958 7.075453 46 H 2.442586 5.653260 7.839057 5.658782 4.695863 47 H 5.834819 9.696391 11.598120 3.486759 8.845930 48 H 4.840886 7.556561 9.770858 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637904 8.276405 6.579983 4.721817 27 C 5.188904 5.691295 6.947877 5.362870 4.108237 28 C 7.339019 7.754986 9.366536 7.651546 5.968497 29 C 6.549919 6.958956 8.211046 6.628856 5.493889 30 C 7.514188 7.898426 9.341685 7.676715 6.294983 31 C 8.887422 9.217863 10.634231 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867493 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979218 45 H 6.339366 6.839656 8.562710 6.878846 4.850319 46 H 4.528528 5.065603 6.081782 4.610944 3.695192 47 H 8.283084 8.673909 10.361684 8.623985 6.869059 48 H 7.013779 7.379102 8.447620 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105998 6.802415 4.128206 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579966 4.102869 7.257720 5.179113 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272510 10.047956 3.777795 11.631090 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914798 4.173434 4.657468 4.199276 5.170902 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405855 2.965026 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598907 7.064411 3.955757 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461504 4.629230 7.980420 5.938689 5.163160 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216988 11.087235 4.657331 12.584798 12.469896 48 H 9.665538 8.670940 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962363 0.000000 26 C 8.910538 3.036309 11.050023 1.402751 9.138057 27 C 7.909264 3.766183 9.655547 1.402996 7.705280 28 C 9.945699 4.417375 12.136948 2.424392 9.959427 29 C 9.056382 4.950157 10.877011 2.424381 8.658271 30 C 10.014954 5.216377 12.062681 2.800118 9.744612 31 C 11.244021 6.622180 13.321774 4.229539 10.822217 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568847 3.887184 34 H 2.649698 4.450336 5.155370 5.915376 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371068 6.410205 37 H 6.875438 4.703480 5.955919 5.380502 7.494787 38 H 3.677340 5.577223 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142001 40 H 4.608503 8.508619 2.163202 9.947129 5.903384 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799563 8.189706 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548408 1.081036 45 H 9.104941 2.747013 11.315089 2.163251 9.557812 46 H 7.242777 4.021110 8.730732 2.146168 6.928722 47 H 10.835011 5.085874 13.139143 3.409993 10.907955 48 H 9.348558 5.891261 11.011167 3.410030 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683138 4.819706 6.764291 6.054474 6.927081 34 H 6.965097 6.346843 8.177162 7.655780 8.485115 35 H 6.172721 4.650620 7.109572 5.830351 6.966613 36 H 7.656112 6.331377 8.708003 7.563921 8.671665 37 H 6.517095 5.586047 7.614787 6.830816 7.755660 38 H 6.852670 5.113907 7.689462 6.183308 7.402092 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132540 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227403 8.454242 10.345850 9.660429 10.545989 43 H 2.935384 4.308811 4.267098 5.311015 5.297212 44 H 9.726307 8.140525 10.438766 8.973550 10.097062 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238344 3.318474 0.000000 34 H 9.845513 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255808 4.713274 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898481 4.857326 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279432 4.505828 4.629359 3.472627 40 H 13.870785 4.519248 6.127351 4.671392 6.490544 41 H 12.856729 5.778097 6.575076 6.176301 5.531638 42 H 11.823673 4.719347 3.650929 2.549127 6.701419 43 H 6.632342 5.176369 4.580339 5.216322 5.924737 44 H 11.079094 6.855831 4.775705 5.182992 7.043039 45 H 4.584758 6.848542 5.916293 7.000666 6.630321 46 H 4.602419 5.546952 4.307051 5.827686 3.809105 47 H 2.670549 8.961734 7.668987 9.029398 8.124985 48 H 2.672845 8.031252 6.531293 8.177501 6.058493 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634549 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499983 5.239774 4.198409 43 H 6.851317 5.681490 6.554665 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503365 6.693392 45 H 7.965615 6.714175 7.399053 9.219556 11.192508 46 H 5.501257 4.985492 4.180606 5.836426 9.387933 47 H 9.694032 8.522932 8.729798 10.630685 13.272389 48 H 7.810872 7.253034 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300163 2.293895 10.228348 0.000000 46 H 8.327657 7.851291 4.769588 7.336111 4.296035 47 H 13.103421 11.190480 4.728491 11.396088 2.463271 48 H 10.347334 10.043458 6.330144 8.910721 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839059418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295450283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000137 -0.000000600 -0.000000288 2 9 0.000000113 -0.000000057 0.000000235 3 9 -0.000000137 0.000000881 0.000000527 4 8 -0.000000034 0.000000225 0.000000114 5 7 0.000000263 -0.000000130 0.000000774 6 7 0.000000087 -0.000000143 -0.000000374 7 7 0.000000336 0.000000286 0.000000469 8 7 0.000000585 0.000000045 0.000000950 9 7 -0.000000055 -0.000000430 -0.000000610 10 6 0.000000039 0.000000129 0.000000061 11 6 -0.000000174 0.000000035 -0.000000290 12 6 0.000000190 -0.000000136 0.000000255 13 6 0.000000003 0.000000365 0.000000236 14 6 -0.000000288 0.000000219 -0.000000398 15 6 -0.000000008 -0.000000234 -0.000000304 16 6 -0.000000106 0.000000224 0.000000266 17 6 -0.000000283 0.000000628 0.000000173 18 6 -0.000000129 -0.000000492 -0.000000412 19 6 -0.000000082 0.000000416 0.000000296 20 6 -0.000000243 0.000000799 0.000000451 21 6 0.000000152 0.000000267 0.000000727 22 6 0.000000155 -0.000000665 -0.000000480 23 6 -0.000000166 0.000000705 0.000000348 24 6 0.000000017 -0.000000476 -0.000000390 25 6 0.000000016 0.000000425 0.000001142 26 6 0.000000226 -0.000000643 -0.000000619 27 6 -0.000000065 -0.000000191 -0.000000472 28 6 0.000000040 -0.000000610 -0.000000799 29 6 0.000000120 -0.000000202 -0.000000367 30 6 0.000000055 -0.000000448 -0.000000486 31 6 -0.000000318 -0.000000531 -0.000000482 32 1 -0.000000099 -0.000000084 -0.000000190 33 1 0.000000274 -0.000000194 0.000000241 34 1 0.000000209 -0.000000267 0.000000287 35 1 -0.000000321 0.000000332 -0.000000388 36 1 -0.000000369 0.000000409 -0.000000327 37 1 -0.000000350 0.000000132 -0.000000602 38 1 -0.000000039 0.000000365 0.000000357 39 1 -0.000000202 0.000000708 0.000000279 40 1 0.000000004 0.000000328 0.000000354 41 1 -0.000000295 0.000001032 0.000000470 42 1 0.000000432 -0.000000139 0.000000736 43 1 0.000000184 -0.000000901 -0.000000528 44 1 0.000000321 0.000000417 0.000001117 45 1 0.000000109 -0.000000864 -0.000000678 46 1 -0.000000148 -0.000000036 -0.000000292 47 1 0.000000019 -0.000000861 -0.000000762 48 1 -0.000000178 -0.000000037 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001142 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000051 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.17726454D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 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3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95721 -0.00000 0.00000 -0.00005 -0.00005 -2.95726 D90 0.18738 -0.00000 0.00000 -0.00005 -0.00005 0.18732 D91 0.20197 -0.00000 0.00000 -0.00006 -0.00006 0.20191 D92 -2.93663 -0.00000 0.00000 -0.00006 -0.00006 -2.93669 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.493217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671845 2.621701 2 9 0 -3.554165 -0.958776 1.771964 3 9 0 -6.963784 -0.889608 -1.441933 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101967 1.983025 0.745710 6 7 0 1.547139 -1.082996 0.259973 7 7 0 -1.827009 2.687797 -0.372869 8 7 0 -3.686369 3.488527 0.624299 9 7 0 8.584636 0.992320 -1.721473 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879068 -1.600217 0.290941 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548621 -0.906797 15 6 0 0.480110 -1.430936 0.907693 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423574 -0.236785 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761711 -0.391397 -2.121648 21 6 0 -3.218923 2.462670 1.314825 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668770 -0.737674 -1.129738 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805268 3.579437 -0.398364 26 6 0 5.127236 -0.656720 1.224549 27 6 0 3.959582 -0.086148 -0.813469 28 6 0 6.326032 -0.253724 0.657987 29 6 0 5.153751 0.318077 -1.390309 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579641 0.653811 -1.243929 32 1 0 -1.545339 -2.022945 1.050761 33 1 0 -0.293425 1.048731 1.149662 34 1 0 -1.717344 0.385029 1.985322 35 1 0 -0.124127 -2.144597 -1.658523 36 1 0 -1.791734 -2.677196 -1.356503 37 1 0 -0.434536 -3.527912 -0.590894 38 1 0 -0.965737 1.199989 -1.302737 39 1 0 -2.690567 0.027785 -2.526459 40 1 0 -5.988685 -1.203348 0.958382 41 1 0 -5.104450 -0.247448 -3.140511 42 1 0 -3.640787 2.041818 2.216537 43 1 0 3.077523 -1.238522 3.243617 44 1 0 -2.874535 4.321621 -1.181310 45 1 0 5.129653 -1.051879 2.235751 46 1 0 3.029808 -0.028438 -1.369680 47 1 0 7.251780 -0.321563 1.220412 48 1 0 5.173448 0.698035 -2.406846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266599 6.299274 0.000000 5 N 4.998684 3.437480 6.055993 2.947770 0.000000 6 N 2.562567 5.322109 8.681571 3.059374 4.790866 7 N 5.881577 4.569559 6.350368 2.794803 1.350379 8 N 7.089613 4.594901 5.846266 4.737958 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012356 10 C 3.820455 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155615 6.402102 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619404 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875430 3.468091 5.732492 4.168688 1.342215 22 C 1.714180 5.991257 10.126173 5.050911 5.788777 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978297 7.599002 11.068320 5.074721 6.554346 25 C 7.021851 5.085917 6.193113 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452143 7.710961 27 C 4.964235 7.993894 10.970891 4.760777 6.592033 28 C 6.083332 9.967765 13.469715 7.361036 8.720202 29 C 6.283836 9.351905 12.177677 5.927720 7.744681 30 C 6.763166 10.262516 13.379632 7.139473 8.738384 31 C 8.188651 11.647218 14.626433 8.360955 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993954 6.957213 2.513476 5.170053 36 H 4.824479 3.980759 5.472922 3.098700 5.121837 37 H 3.893430 4.681416 7.093377 3.842265 5.910776 38 H 5.155364 4.562238 6.353137 0.976425 2.469878 39 H 6.418760 4.493945 4.503130 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200172 2.598972 4.761444 5.393758 42 H 5.761688 3.034586 5.746300 4.830505 2.129496 43 H 2.451892 6.798772 11.086206 6.084875 6.591284 44 H 7.968118 6.088211 6.629237 4.586618 3.127186 45 H 4.444326 8.696693 12.641317 6.965178 7.982932 46 H 4.883533 7.354194 10.030888 3.813622 5.903895 47 H 6.790837 10.838759 14.473873 8.407998 9.645157 48 H 7.106844 9.817265 12.278601 6.077108 8.032526 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599962 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556886 12 C 3.535543 2.417335 3.596275 10.313188 1.549554 13 C 4.624163 3.312939 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066797 2.545157 15 C 1.295822 4.891482 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831145 2.571201 17 C 5.436373 3.613943 4.437416 12.071055 2.543257 18 C 1.375043 5.963230 7.761822 6.860035 4.371307 19 C 6.824709 5.032818 4.720266 14.123171 3.861225 20 C 6.778791 4.599146 4.873438 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276198 3.504232 22 C 2.313607 6.414439 7.919992 7.772184 4.748263 23 C 7.356621 5.202483 4.986715 14.370198 4.327774 24 C 2.446589 6.672721 8.631296 5.392572 5.466034 25 C 6.412108 1.323882 1.352939 11.754731 4.038002 26 C 3.732187 7.880296 9.758227 4.832390 6.767382 27 C 2.822387 6.432227 8.561895 4.835151 5.497387 28 C 4.866614 8.728533 10.688954 3.509379 7.856290 29 C 4.206434 7.441893 9.605109 3.512156 6.788269 30 C 5.059975 8.535945 10.622201 2.592457 7.869071 31 C 6.455176 9.663380 11.766429 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926733 2.142093 33 H 2.953554 2.712289 4.211968 9.330947 2.162198 34 H 3.973509 3.297853 3.919329 10.965397 2.202718 35 H 2.756946 5.282494 7.045063 9.256715 2.813203 36 H 4.037640 5.454533 6.747545 11.012157 2.760224 37 H 3.260157 6.373505 7.828252 10.151658 3.496611 38 H 3.737462 1.954487 4.043848 9.561803 1.929021 39 H 5.191934 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850879 5.236980 14.979462 4.725561 41 H 7.516985 5.197800 5.490196 13.818168 4.710258 42 H 6.364525 3.226779 2.151805 12.886828 3.901786 43 H 3.356844 7.249095 8.657716 7.743195 5.761915 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091342 8.317765 10.046606 5.636956 7.075440 46 H 2.442575 5.653339 7.839134 5.658782 4.695885 47 H 5.834823 9.696350 11.598070 3.486758 8.845919 48 H 4.840879 7.556627 9.770928 3.491782 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857401 4.481199 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480862 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919870 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151220 6.637882 8.276399 6.580000 4.721820 27 C 5.188899 5.691323 6.947885 5.362847 4.108233 28 C 7.339022 7.754969 9.366531 7.651559 5.968500 29 C 6.549914 6.958981 8.211053 6.628834 5.493886 30 C 7.514187 7.898430 9.341686 7.676710 6.294983 31 C 8.887420 9.217868 10.634232 8.980394 7.705776 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223116 2.412244 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168285 5.049473 3.426655 5.672218 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700776 6.235154 5.545709 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339377 6.839617 8.562701 6.878880 4.850327 46 H 4.528518 5.065655 6.081798 4.610899 3.695185 47 H 8.283089 8.673881 10.361676 8.624007 6.869062 48 H 7.013770 7.379142 8.447632 6.965320 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802412 4.128209 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078861 25 C 4.579967 4.102869 7.257718 5.179113 4.750253 26 C 9.090141 9.070488 2.508881 10.458046 10.443117 27 C 8.026739 7.446679 2.476205 9.327948 8.824141 28 C 10.272505 10.047953 3.777796 11.631086 11.431683 29 C 9.340710 8.603737 3.756219 10.622173 9.967677 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448030 5.721976 34 H 2.914797 4.173433 4.657466 4.199275 5.170901 35 H 4.579860 3.813009 4.066254 5.604467 4.979495 36 H 3.405855 2.965028 5.338907 4.190256 3.825060 37 H 4.581053 4.600171 4.332203 5.546785 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316704 4.598910 7.064407 3.955762 5.098711 43 H 7.547693 8.272067 2.218151 8.899714 9.537152 44 H 5.461505 4.629230 7.980418 5.938689 5.163159 45 H 9.233674 9.480848 2.741201 10.605510 10.828769 46 H 7.242459 6.469285 2.659850 8.498605 7.836132 47 H 11.216979 11.087229 4.657331 12.584791 12.469892 48 H 9.665550 8.670947 4.626316 10.889435 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713792 8.820787 0.000000 24 C 7.807845 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231826 7.962364 0.000000 26 C 8.910506 3.036307 11.050021 1.402751 9.138024 27 C 7.909301 3.766188 9.655552 1.402996 7.705324 28 C 9.945673 4.417375 12.136945 2.424393 9.959399 29 C 9.056418 4.950162 10.877016 2.424381 8.658314 30 C 10.014959 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622183 13.321774 4.229539 10.822227 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760952 6.105836 4.568847 3.887185 34 H 2.649698 4.450331 5.155369 5.915376 4.131559 35 H 6.296465 4.862257 5.744746 4.853031 6.445237 36 H 5.965827 5.804169 4.341034 6.371067 6.410206 37 H 6.875439 4.703483 5.955921 5.380503 7.494789 38 H 3.677342 5.577221 5.089498 5.509244 3.140627 39 H 4.578568 7.200833 3.377343 7.303194 4.142002 40 H 4.608506 8.508618 2.163202 9.947130 5.903384 41 H 5.545266 9.382660 2.145224 9.744565 5.239338 42 H 1.080819 6.883914 4.799567 8.189705 3.146438 43 H 7.554091 1.081048 9.791564 2.946812 8.431132 44 H 3.131292 8.473986 5.779868 8.548409 1.081036 45 H 9.104883 2.747007 11.315086 2.163252 9.557752 46 H 7.242847 4.021116 8.730742 2.146168 6.928804 47 H 10.834966 5.085872 13.139138 3.409993 10.907908 48 H 9.348618 5.891267 11.011174 3.410030 8.717590 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412167 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453382 1.429422 32 H 6.813225 6.126230 8.077308 7.504466 8.383432 33 H 5.683110 4.819741 6.764270 6.054506 6.927086 34 H 6.965077 6.346868 8.177147 7.655803 8.485120 35 H 6.172738 4.650593 7.109583 5.830326 6.966606 36 H 7.656128 6.331355 8.708015 7.563899 8.671659 37 H 6.517122 5.586014 7.614808 6.830787 7.755655 38 H 6.852653 5.113932 7.689448 6.183330 7.402095 39 H 8.698083 6.868173 9.566557 7.931484 9.229651 40 H 11.132536 10.166397 12.354930 11.488472 12.522099 41 H 11.131426 9.359371 12.045105 10.421790 11.726095 42 H 9.227371 8.454277 10.345825 9.660462 10.545993 43 H 2.935379 4.308821 4.267098 5.311026 5.297218 44 H 9.726272 8.140571 10.438737 8.973596 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876939 1.085326 3.409799 2.157474 48 H 3.876149 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255809 4.713274 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488743 4.898481 4.857324 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505827 4.629358 3.472632 40 H 13.870786 4.519248 6.127352 4.671392 6.490546 41 H 12.856728 5.778099 6.575076 6.176300 5.531643 42 H 11.823680 4.719348 3.650928 2.549126 6.701422 43 H 6.632349 5.176368 4.580335 5.216318 5.924737 44 H 11.079104 6.855831 4.775705 5.182992 7.043043 45 H 4.584757 6.848554 5.916243 7.000628 6.630355 46 H 4.602418 5.546942 4.307117 5.827731 3.809051 47 H 2.670548 8.961740 7.668953 9.029371 8.125006 48 H 2.672844 8.031244 6.531343 8.177538 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634552 2.417974 0.000000 40 H 5.014511 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198414 43 H 6.851318 5.681491 6.554664 8.256402 9.349849 44 H 7.084250 8.241199 3.660989 4.503365 6.693392 45 H 7.965648 6.714228 7.399026 9.219553 11.192500 46 H 5.501215 4.985430 4.180657 5.836437 9.387945 47 H 9.694052 8.522966 8.729776 10.630680 13.272382 48 H 7.810836 7.252985 6.257843 7.893432 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300106 2.293876 10.228286 0.000000 46 H 8.327663 7.851354 4.769601 7.336195 4.296035 47 H 13.103418 11.190436 4.728487 11.396038 2.463269 48 H 10.347337 10.043513 6.330157 8.910799 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837073477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293464695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2583. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1404 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3061 375. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000096 -0.000000513 -0.000000566 2 9 0.000000080 -0.000000003 0.000000041 3 9 -0.000000338 0.000000851 0.000000448 4 8 -0.000000188 0.000000403 0.000000148 5 7 0.000000254 0.000000281 0.000000320 6 7 -0.000000337 -0.000000333 -0.000000285 7 7 0.000000049 0.000000113 0.000001042 8 7 0.000000074 0.000000453 0.000001134 9 7 -0.000000036 -0.000000457 -0.000000664 10 6 -0.000000137 0.000000171 0.000000212 11 6 0.000000070 -0.000000102 -0.000000054 12 6 0.000000154 -0.000000026 0.000000333 13 6 -0.000000185 0.000000272 0.000000252 14 6 -0.000000327 0.000000275 -0.000000366 15 6 -0.000000170 -0.000000203 -0.000000311 16 6 0.000000174 0.000000272 0.000000152 17 6 0.000000005 0.000000620 0.000000471 18 6 0.000000367 -0.000000357 -0.000000388 19 6 -0.000000025 0.000000411 0.000000355 20 6 -0.000000203 0.000000825 0.000000268 21 6 0.000000632 -0.000000360 0.000000859 22 6 0.000000076 -0.000000711 -0.000000428 23 6 -0.000000131 0.000000685 0.000000581 24 6 -0.000000010 -0.000000401 -0.000000656 25 6 0.000000695 0.000000051 0.000000706 26 6 -0.000000202 -0.000000763 -0.000000583 27 6 -0.000000006 -0.000000211 -0.000000202 28 6 0.000000108 -0.000000767 -0.000000490 29 6 -0.000000387 -0.000000212 -0.000000477 30 6 -0.000000135 -0.000000435 -0.000000693 31 6 0.000000168 -0.000000307 -0.000000599 32 1 -0.000000006 -0.000000066 -0.000000287 33 1 0.000000086 -0.000000205 0.000000234 34 1 0.000000272 -0.000000179 0.000000169 35 1 -0.000000356 0.000000282 -0.000000387 36 1 -0.000000318 0.000000388 -0.000000337 37 1 -0.000000355 0.000000155 -0.000000665 38 1 0.000000061 0.000000270 0.000000272 39 1 -0.000000265 0.000000701 0.000000260 40 1 0.000000004 0.000000333 0.000000349 41 1 -0.000000323 0.000001036 0.000000402 42 1 0.000000355 -0.000000096 0.000000769 43 1 0.000000268 -0.000000886 -0.000000491 44 1 0.000000209 0.000000549 0.000001079 45 1 0.000000166 -0.000000931 -0.000000637 46 1 -0.000000064 0.000000014 -0.000000277 47 1 0.000000209 -0.000000905 -0.000000677 48 1 -0.000000127 0.000000017 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000077 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.41D-11 DEPred=-1.49D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.24843206D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -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 0.000283 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.621960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671828 2.621711 2 9 0 -3.554165 -0.958761 1.771971 3 9 0 -6.963782 -0.889624 -1.441929 4 8 0 -0.771347 0.245911 -1.229452 5 7 0 -2.101968 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827007 2.687794 -0.372889 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290953 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906778 15 6 0 0.480110 -1.430929 0.907703 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772292 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391417 -2.121647 21 6 0 -3.218927 2.462678 1.314802 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656800 1.224521 27 6 0 3.959570 -0.086069 -0.813439 28 6 0 6.326045 -0.253801 0.657961 29 6 0 5.153738 0.318159 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050777 33 1 0 -0.293427 1.048741 1.149655 34 1 0 -1.717345 0.385046 1.985320 35 1 0 -0.124132 -2.144607 -1.658509 36 1 0 -1.791736 -2.677207 -1.356482 37 1 0 -0.434534 -3.527915 -0.590871 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690566 0.027765 -2.526459 40 1 0 -5.988685 -1.203343 0.958390 41 1 0 -5.104448 -0.247476 -3.140511 42 1 0 -3.640793 2.041833 2.216515 43 1 0 3.077529 -1.238500 3.243620 44 1 0 -2.874534 4.321610 -1.181347 45 1 0 5.129673 -1.052029 2.235696 46 1 0 3.029787 -0.028301 -1.369630 47 1 0 7.251802 -0.321703 1.220363 48 1 0 5.173426 0.698180 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790868 7 N 5.881578 4.569559 6.350372 2.794801 1.350379 8 N 7.089618 4.594899 5.846265 4.737954 2.188973 9 N 9.349289 12.781288 15.664391 9.398596 11.012350 10 C 3.820456 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615025 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126175 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452154 7.711002 27 C 4.964231 7.993883 10.970886 4.760762 6.591989 28 C 6.083331 9.967775 13.469718 7.361046 8.720236 29 C 6.283833 9.351894 12.177673 5.927708 7.744640 30 C 6.763163 10.262516 13.379632 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972909 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271470 2.285879 6.394992 3.353958 2.058680 35 H 4.393231 4.993952 6.957206 2.513474 5.170051 36 H 4.824478 3.980757 5.472917 3.098702 5.121837 37 H 3.893429 4.681418 7.093374 3.842264 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761696 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084874 6.591289 44 H 7.968120 6.088210 6.629240 4.586615 3.127186 45 H 4.444326 8.696711 12.641320 6.965195 7.983003 46 H 4.883529 7.354172 10.030879 3.813589 5.903809 47 H 6.790836 10.838775 14.473879 8.408014 9.645213 48 H 7.106840 9.817248 12.278595 6.077088 8.032457 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005867 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436371 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123171 3.861224 20 C 6.778788 4.599149 4.873435 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504230 22 C 2.313608 6.414442 7.920000 7.772180 4.748265 23 C 7.356619 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392571 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880336 9.758276 4.832391 6.767394 27 C 2.822395 6.432176 8.561844 4.835151 5.497374 28 C 4.866611 8.728567 10.688996 3.509380 7.856300 29 C 4.206441 7.441845 9.605060 3.512156 6.788258 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455179 9.663372 11.766423 1.163035 9.183521 32 H 3.327501 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330943 2.162198 34 H 3.973513 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282490 7.045057 9.256724 2.813201 36 H 4.037639 5.454534 6.747541 11.012166 2.760225 37 H 3.260154 6.373503 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043846 9.561800 1.929022 39 H 5.191932 3.529782 4.784934 11.344979 2.702396 40 H 7.569075 5.850882 5.236979 14.979461 4.725561 41 H 7.516981 5.197804 5.490194 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886824 3.901784 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091330 8.317836 10.046692 5.636959 7.075458 46 H 2.442590 5.653240 7.839037 5.658782 4.695858 47 H 5.834818 9.696406 11.598139 3.486760 8.845935 48 H 4.840889 7.556546 9.770842 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196089 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637914 8.276407 6.579976 4.721816 27 C 5.188906 5.691291 6.947876 5.362876 4.108238 28 C 7.339018 7.754994 9.366538 7.651541 5.968497 29 C 6.549921 6.958952 8.211045 6.628861 5.493890 30 C 7.514188 7.898428 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047595 35 H 2.160253 4.170835 3.536666 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339362 6.839671 8.562713 6.878834 4.850316 46 H 4.528532 5.065591 6.081779 4.610957 3.695194 47 H 8.283082 8.673921 10.361687 8.623978 6.869058 48 H 7.013782 7.379094 8.447618 6.965365 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802418 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078859 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443119 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272513 10.047957 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843685 4.267620 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122446 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657472 4.199276 5.170901 35 H 4.579856 3.813002 4.066253 5.604462 4.979488 36 H 3.405853 2.965025 5.338905 4.190252 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064415 3.955757 5.098707 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233687 9.480853 2.741198 10.605519 10.828771 46 H 7.242440 6.469270 2.659850 8.498590 7.836121 47 H 11.216992 11.087236 4.657330 12.584801 12.469897 48 H 9.665536 8.670938 4.626316 10.889424 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910551 3.036309 11.050024 1.402751 9.138070 27 C 7.909257 3.766181 9.655546 1.402996 7.705270 28 C 9.945711 4.417375 12.136949 2.424392 9.959439 29 C 9.056375 4.950156 10.877010 2.424381 8.658262 30 C 10.014957 5.216376 12.062681 2.800118 9.744614 31 C 11.244024 6.622179 13.321774 4.229539 10.822219 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568851 3.887184 34 H 2.649698 4.450339 5.155369 5.915380 4.131559 35 H 6.296460 4.862258 5.744739 4.853032 6.445231 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703479 5.955918 5.380499 7.494786 38 H 3.677340 5.577223 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303192 4.142000 40 H 4.608503 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744563 5.239338 42 H 1.080819 6.883924 4.799562 8.189711 3.146438 43 H 7.554099 1.081048 9.791566 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104962 2.747015 11.315091 2.163251 9.557832 46 H 7.242760 4.021108 8.730730 2.146168 6.928701 47 H 10.835029 5.085874 13.139145 3.409993 10.907973 48 H 9.348545 5.891259 11.011166 3.410030 8.717500 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683150 4.819701 6.764302 6.054471 6.927085 34 H 6.965107 6.346840 8.177171 7.655777 8.485119 35 H 6.172716 4.650628 7.109567 5.830358 6.966613 36 H 7.656106 6.331384 8.707999 7.563926 8.671665 37 H 6.517083 5.586054 7.614778 6.830822 7.755658 38 H 6.852675 5.113901 7.689467 6.183303 7.402093 39 H 8.698086 6.868166 9.566560 7.931478 9.229650 40 H 11.132542 10.166389 12.354936 11.488464 12.522098 41 H 11.131426 9.359367 12.045106 10.421787 11.726095 42 H 9.227417 8.454236 10.345863 9.660424 10.545993 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726319 8.140515 10.438778 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467149 39 H 10.368895 4.279433 4.505828 4.629359 3.472625 40 H 13.870785 4.519248 6.127351 4.671392 6.490541 41 H 12.856729 5.778098 6.575076 6.176301 5.531635 42 H 11.823677 4.719347 3.650929 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079095 6.855832 4.775704 5.182992 7.043036 45 H 4.584758 6.848538 5.916311 7.000681 6.630311 46 H 4.602419 5.546956 4.307037 5.827676 3.809121 47 H 2.670549 8.961732 7.669002 9.029411 8.124978 48 H 2.672844 8.031255 6.531284 8.177495 6.058505 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014507 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554663 8.256401 9.349853 44 H 7.084248 8.241196 3.660987 4.503364 6.693394 45 H 7.965604 6.714157 7.399062 9.219556 11.192510 46 H 5.501269 4.985508 4.180592 5.836423 9.387930 47 H 9.694024 8.522918 8.729806 10.630686 13.272393 48 H 7.810882 7.253046 6.257797 7.893424 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300184 2.293900 10.228368 0.000000 46 H 8.327655 7.851276 4.769584 7.336088 4.296034 47 H 13.103421 11.190498 4.728492 11.396106 2.463272 48 H 10.347333 10.043447 6.330139 8.910702 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839047158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295437934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3017 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2406 768. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000107 -0.000000616 -0.000000278 2 9 0.000000089 -0.000000058 0.000000207 3 9 -0.000000146 0.000000882 0.000000534 4 8 -0.000000012 0.000000246 0.000000152 5 7 0.000000224 -0.000000034 0.000000638 6 7 0.000000037 -0.000000086 -0.000000388 7 7 0.000000224 0.000000235 0.000000594 8 7 0.000000421 0.000000065 0.000000997 9 7 -0.000000127 -0.000000416 -0.000000545 10 6 0.000000030 0.000000126 0.000000031 11 6 -0.000000210 0.000000138 -0.000000298 12 6 0.000000180 -0.000000107 0.000000276 13 6 -0.000000054 0.000000377 0.000000131 14 6 -0.000000261 0.000000183 -0.000000447 15 6 0.000000150 -0.000000274 -0.000000292 16 6 -0.000000079 0.000000231 0.000000307 17 6 -0.000000257 0.000000626 0.000000247 18 6 -0.000000192 -0.000000514 -0.000000511 19 6 -0.000000038 0.000000407 0.000000379 20 6 -0.000000209 0.000000804 0.000000450 21 6 0.000000314 0.000000111 0.000000804 22 6 0.000000158 -0.000000678 -0.000000396 23 6 -0.000000189 0.000000703 0.000000260 24 6 0.000000032 -0.000000476 -0.000000344 25 6 0.000000200 0.000000480 0.000001013 26 6 0.000000241 -0.000000652 -0.000000583 27 6 -0.000000155 -0.000000220 -0.000000512 28 6 0.000000007 -0.000000655 -0.000000661 29 6 0.000000087 -0.000000190 -0.000000391 30 6 0.000000023 -0.000000429 -0.000000446 31 6 -0.000000073 -0.000000526 -0.000000654 32 1 -0.000000093 -0.000000076 -0.000000206 33 1 0.000000290 -0.000000224 0.000000248 34 1 0.000000223 -0.000000283 0.000000280 35 1 -0.000000334 0.000000323 -0.000000362 36 1 -0.000000361 0.000000413 -0.000000313 37 1 -0.000000357 0.000000133 -0.000000583 38 1 -0.000000044 0.000000302 0.000000386 39 1 -0.000000220 0.000000697 0.000000287 40 1 -0.000000027 0.000000324 0.000000351 41 1 -0.000000309 0.000001027 0.000000477 42 1 0.000000415 -0.000000097 0.000000716 43 1 0.000000176 -0.000000906 -0.000000519 44 1 0.000000299 0.000000436 0.000001113 45 1 0.000000115 -0.000000839 -0.000000714 46 1 -0.000000169 -0.000000044 -0.000000281 47 1 0.000000040 -0.000000851 -0.000000782 48 1 -0.000000164 -0.000000020 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000049 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.73D-12 DEPred=-2.62D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.92515205D-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= 1.87245824D-03 Quartic linear search produced a step of -0.47018. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 0.00000 2.06577 R29 2.61827 0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 -0.00000 0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 0.00000 2.17742 A39 2.08187 0.00000 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0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 -0.00000 -0.00000 -0.00000 0.02673 D103 0.00918 0.00000 -0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 -0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.714301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671836 2.621706 2 9 0 -3.554165 -0.958768 1.771968 3 9 0 -6.963783 -0.889617 -1.441932 4 8 0 -0.771346 0.245915 -1.229451 5 7 0 -2.101968 1.983029 0.745702 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372879 8 7 0 -3.686370 3.488528 0.624282 9 7 0 8.584635 0.992326 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803573 -2.548624 -0.906787 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236793 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187753 20 6 0 -4.761709 -0.391408 -2.121648 21 6 0 -3.218925 2.462675 1.314813 22 6 0 2.395879 -1.261429 2.404872 23 6 0 -5.668769 -0.737681 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579435 -0.398380 26 6 0 5.127242 -0.656761 1.224534 27 6 0 3.959576 -0.086107 -0.813453 28 6 0 6.326039 -0.253763 0.657973 29 6 0 5.153744 0.318119 -1.390293 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579640 0.653816 -1.243927 32 1 0 -1.545339 -2.022941 1.050770 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385038 1.985321 35 1 0 -0.124130 -2.144602 -1.658515 36 1 0 -1.791735 -2.677202 -1.356491 37 1 0 -0.434535 -3.527914 -0.590882 38 1 0 -0.965736 1.199984 -1.302741 39 1 0 -2.690566 0.027775 -2.526459 40 1 0 -5.988685 -1.203346 0.958386 41 1 0 -5.104448 -0.247463 -3.140511 42 1 0 -3.640790 2.041827 2.216526 43 1 0 3.077526 -1.238510 3.243619 44 1 0 -2.874534 4.321616 -1.181329 45 1 0 5.129664 -1.051957 2.235722 46 1 0 3.029797 -0.028367 -1.369654 47 1 0 7.251791 -0.321635 1.220386 48 1 0 5.173436 0.698110 -2.406818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790867 7 N 5.881577 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594900 5.846266 4.737956 2.188973 9 N 9.349291 12.781289 15.664391 9.398596 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468090 5.732492 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074720 6.554348 25 C 7.021852 5.085917 6.193116 3.992476 2.086161 26 C 4.709569 8.703892 12.383745 6.452148 7.710983 27 C 4.964233 7.993888 10.970888 4.760769 6.592011 28 C 6.083332 9.967770 13.469716 7.361041 8.720220 29 C 6.283835 9.351900 12.177674 5.927713 7.744660 30 C 6.763165 10.262516 13.379632 7.139472 8.738382 31 C 8.188650 11.647218 14.626433 8.360955 9.972912 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170052 36 H 4.824478 3.980757 5.472919 3.098701 5.121837 37 H 3.893429 4.681416 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761692 3.034585 5.746299 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591287 44 H 7.968119 6.088211 6.629240 4.586616 3.127186 45 H 4.444326 8.696703 12.641319 6.965186 7.982969 46 H 4.883531 7.354182 10.030883 3.813605 5.903851 47 H 6.790837 10.838768 14.473876 8.408006 9.645186 48 H 7.106842 9.817256 12.278598 6.077097 8.032490 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634643 12.740139 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119679 11.709761 1.531703 14 C 3.005868 5.362142 6.863083 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269162 12.831145 2.571201 17 C 5.436372 3.613945 4.437415 12.071055 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778789 4.599148 4.873437 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276195 3.504231 22 C 2.313607 6.414440 7.919996 7.772182 4.748264 23 C 7.356620 5.202485 4.986716 14.370198 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754726 4.038001 26 C 3.732184 7.880316 9.758252 4.832391 6.767388 27 C 2.822391 6.432200 8.561868 4.835151 5.497381 28 C 4.866613 8.728551 10.688976 3.509380 7.856295 29 C 4.206438 7.441868 9.605083 3.512157 6.788264 30 C 5.059975 8.535942 10.622200 2.592457 7.869071 31 C 6.455178 9.663376 11.766426 1.163035 9.183521 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953556 2.712288 4.211967 9.330945 2.162198 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045060 9.256720 2.813202 36 H 4.037640 5.454534 6.747543 11.012162 2.760225 37 H 3.260155 6.373504 7.828251 10.151661 3.496611 38 H 3.737461 1.954486 4.043847 9.561801 1.929021 39 H 5.191933 3.529781 4.784936 11.344978 2.702396 40 H 7.569075 5.850881 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901785 43 H 3.356844 7.249096 8.657720 7.743190 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091336 8.317802 10.046651 5.636958 7.075449 46 H 2.442583 5.653287 7.839084 5.658782 4.695871 47 H 5.834820 9.696379 11.598106 3.486759 8.845927 48 H 4.840884 7.556585 9.770883 3.491782 7.107904 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798991 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466713 6.132155 26 C 6.151216 6.637899 8.276403 6.579988 4.721818 27 C 5.188903 5.691307 6.947880 5.362862 4.108236 28 C 7.339020 7.754982 9.366535 7.651550 5.968498 29 C 6.549917 6.958967 8.211049 6.628848 5.493888 30 C 7.514188 7.898430 9.341686 7.676713 6.294983 31 C 8.887421 9.217867 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959782 2.864006 3.700775 6.235152 5.545710 43 H 4.950125 5.342573 7.142231 5.831397 3.498589 44 H 6.420092 4.445600 4.796294 7.180840 6.979217 45 H 6.339369 6.839645 8.562707 6.878856 4.850322 46 H 4.528525 5.065622 6.081788 4.610929 3.695190 47 H 8.283086 8.673902 10.361682 8.623992 6.869060 48 H 7.013776 7.379118 8.447624 6.965344 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026733 7.446675 2.476205 9.327944 8.824137 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340705 8.603733 3.756219 10.622169 9.967674 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598908 7.064411 3.955760 5.098710 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233681 9.480850 2.741199 10.605515 10.828770 46 H 7.242449 6.469277 2.659850 8.498597 7.836126 47 H 11.216986 11.087233 4.657331 12.584796 12.469894 48 H 9.665543 8.670942 4.626316 10.889429 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962365 0.000000 26 C 8.910530 3.036308 11.050023 1.402751 9.138048 27 C 7.909278 3.766185 9.655548 1.402996 7.705296 28 C 9.945693 4.417375 12.136947 2.424393 9.959419 29 C 9.056396 4.950159 10.877013 2.424381 8.658287 30 C 10.014958 5.216378 12.062681 2.800118 9.744616 31 C 11.244027 6.622181 13.321774 4.229539 10.822222 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915379 4.131559 35 H 6.296462 4.862257 5.744742 4.853032 6.445234 36 H 5.965825 5.804169 4.341031 6.371067 6.410206 37 H 6.875438 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377343 7.303192 4.142001 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545265 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883919 4.799565 8.189708 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779870 8.548409 1.081036 45 H 9.104924 2.747011 11.315088 2.163252 9.557793 46 H 7.242802 4.021112 8.730735 2.146168 6.928750 47 H 10.834999 5.085873 13.139142 3.409993 10.907941 48 H 9.348580 5.891263 11.011169 3.410030 8.717543 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126234 8.077305 7.504470 8.383432 33 H 5.683131 4.819721 6.764287 6.054488 6.927086 34 H 6.965093 6.346854 8.177160 7.655791 8.485120 35 H 6.172727 4.650611 7.109575 5.830343 6.966610 36 H 7.656117 6.331370 8.708006 7.563913 8.671662 37 H 6.517102 5.586035 7.614792 6.830805 7.755656 38 H 6.852664 5.113915 7.689458 6.183316 7.402093 39 H 8.698084 6.868169 9.566558 7.931480 9.229650 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359368 12.045105 10.421788 11.726095 42 H 9.227395 8.454256 10.345845 9.660443 10.545993 43 H 2.935382 4.308814 4.267098 5.311018 5.297214 44 H 9.726296 8.140541 10.438758 8.973567 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588694 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531638 42 H 11.823679 4.719348 3.650929 2.549126 6.701420 43 H 6.632345 5.176369 4.580337 5.216322 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916279 7.000656 6.630332 46 H 4.602419 5.546949 4.307076 5.827703 3.809087 47 H 2.670549 8.961736 7.668979 9.029393 8.124992 48 H 2.672844 8.031249 6.531313 8.177516 6.058479 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013104 4.499983 5.239774 4.198413 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241198 3.660988 4.503365 6.693394 45 H 7.965625 6.714191 7.399044 9.219554 11.192506 46 H 5.501243 4.985470 4.180623 5.836429 9.387937 47 H 9.694038 8.522941 8.729791 10.630683 13.272388 48 H 7.810860 7.253016 6.257819 7.893427 11.812412 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300147 2.293889 10.228328 0.000000 46 H 8.327658 7.851314 4.769592 7.336140 4.296035 47 H 13.103419 11.190469 4.728490 11.396073 2.463271 48 H 10.347334 10.043479 6.330148 8.910749 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837871840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294262854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1381 809. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2553 210. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000000574 -0.000000410 2 9 0.000000094 -0.000000038 0.000000163 3 9 -0.000000171 0.000000874 0.000000509 4 8 -0.000000086 0.000000288 0.000000115 5 7 0.000000340 0.000000009 0.000000520 6 7 0.000000021 -0.000000186 -0.000000334 7 7 0.000000174 0.000000237 0.000000731 8 7 0.000000379 0.000000244 0.000000977 9 7 0.000000007 -0.000000410 -0.000000651 10 6 0.000000004 0.000000146 0.000000125 11 6 -0.000000077 0.000000012 -0.000000199 12 6 0.000000178 -0.000000086 0.000000301 13 6 -0.000000052 0.000000336 0.000000233 14 6 -0.000000302 0.000000224 -0.000000392 15 6 -0.000000121 -0.000000252 -0.000000240 16 6 -0.000000062 0.000000226 0.000000272 17 6 -0.000000187 0.000000629 0.000000255 18 6 0.000000133 -0.000000435 -0.000000373 19 6 -0.000000040 0.000000420 0.000000314 20 6 -0.000000252 0.000000801 0.000000391 21 6 0.000000327 0.000000018 0.000000795 22 6 0.000000134 -0.000000657 -0.000000542 23 6 -0.000000173 0.000000693 0.000000430 24 6 -0.000000057 -0.000000440 -0.000000545 25 6 0.000000284 0.000000285 0.000000967 26 6 -0.000000046 -0.000000711 -0.000000615 27 6 -0.000000037 -0.000000224 -0.000000293 28 6 0.000000082 -0.000000733 -0.000000538 29 6 -0.000000245 -0.000000206 -0.000000428 30 6 -0.000000067 -0.000000431 -0.000000593 31 6 -0.000000024 -0.000000434 -0.000000580 32 1 -0.000000068 -0.000000077 -0.000000233 33 1 0.000000206 -0.000000210 0.000000235 34 1 0.000000231 -0.000000242 0.000000252 35 1 -0.000000324 0.000000321 -0.000000394 36 1 -0.000000361 0.000000402 -0.000000332 37 1 -0.000000353 0.000000137 -0.000000615 38 1 -0.000000011 0.000000323 0.000000334 39 1 -0.000000211 0.000000708 0.000000260 40 1 0.000000004 0.000000333 0.000000341 41 1 -0.000000305 0.000001031 0.000000448 42 1 0.000000384 -0.000000125 0.000000771 43 1 0.000000199 -0.000000899 -0.000000529 44 1 0.000000275 0.000000449 0.000001123 45 1 0.000000151 -0.000000893 -0.000000672 46 1 -0.000000089 -0.000000006 -0.000000272 47 1 0.000000137 -0.000000883 -0.000000734 48 1 -0.000000133 0.000000006 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001123 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000024 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.41D-11 DEPred=-1.71D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.06403424D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 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-0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 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0.92591 0.00000 0.00000 0.00000 0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01385 -0.00000 0.00000 0.00000 0.00000 3.01386 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95722 0.00000 0.00000 0.00002 0.00002 -2.95720 D90 0.18736 0.00000 0.00000 0.00002 0.00002 0.18738 D91 0.20195 0.00000 0.00000 0.00002 0.00002 0.20198 D92 -2.93665 0.00000 0.00000 0.00002 0.00002 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02673 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.651324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671833 2.621709 2 9 0 -3.554164 -0.958763 1.771971 3 9 0 -6.963783 -0.889620 -1.441928 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983030 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372887 8 7 0 -3.686369 3.488529 0.624270 9 7 0 8.584634 0.992332 -1.721467 10 6 0 -1.491789 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787614 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906782 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187757 20 6 0 -4.761710 -0.391413 -2.121646 21 6 0 -3.218925 2.462677 1.314804 22 6 0 2.395879 -1.261428 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398391 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959572 -0.086082 -0.813443 28 6 0 6.326042 -0.253787 0.657965 29 6 0 5.153740 0.318147 -1.390282 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579640 0.653821 -1.243924 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048739 1.149654 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124131 -2.144606 -1.658511 36 1 0 -1.791736 -2.677206 -1.356486 37 1 0 -0.434536 -3.527916 -0.590875 38 1 0 -0.965736 1.199981 -1.302745 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203343 0.958391 41 1 0 -5.104450 -0.247472 -3.140510 42 1 0 -3.640791 2.041831 2.216518 43 1 0 3.077528 -1.238506 3.243619 44 1 0 -2.874532 4.321612 -1.181342 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029790 -0.028323 -1.369637 47 1 0 7.251798 -0.321679 1.220372 48 1 0 5.173429 0.698158 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790866 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781287 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875435 3.468089 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710994 27 C 4.964232 7.993883 10.970886 4.760764 6.591994 28 C 6.083331 9.967772 13.469717 7.361045 8.720228 29 C 6.283833 9.351895 12.177674 5.927709 7.744644 30 C 6.763164 10.262514 13.379632 7.139472 8.738379 31 C 8.188649 11.647216 14.626434 8.360955 9.972907 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555992 2.075308 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893428 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761695 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084875 6.591288 44 H 7.968121 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982990 46 H 4.883529 7.354174 10.030880 3.813594 5.903821 47 H 6.790837 10.838771 14.473878 8.408011 9.645202 48 H 7.106841 9.817249 12.278596 6.077090 8.032465 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634637 12.740134 0.000000 10 C 3.179292 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119677 11.709760 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831144 2.571201 17 C 5.436372 3.613946 4.437412 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123170 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276190 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672720 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754720 4.038000 26 C 3.732182 7.880328 9.758266 4.832391 6.767391 27 C 2.822393 6.432182 8.561850 4.835151 5.497376 28 C 4.866611 8.728559 10.688987 3.509380 7.856297 29 C 4.206439 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535938 10.622196 2.592457 7.869070 31 C 6.455178 9.663371 11.766421 1.163035 9.183520 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330941 2.162198 34 H 3.973511 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260156 6.373504 7.828250 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561799 1.929021 39 H 5.191933 3.529782 4.784933 11.344979 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516983 5.197804 5.490193 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886822 3.901784 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130102 2.102444 2.147869 11.945222 4.873142 45 H 4.091332 8.317823 10.046676 5.636958 7.075455 46 H 2.442587 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696395 11.598126 3.486759 8.845932 48 H 4.840887 7.556556 9.770853 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637907 8.276405 6.579981 4.721816 27 C 5.188905 5.691294 6.947877 5.362872 4.108237 28 C 7.339019 7.754988 9.366537 7.651545 5.968497 29 C 6.549919 6.958955 8.211045 6.628857 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887422 9.217864 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839661 8.562711 6.878842 4.850318 46 H 4.528529 5.065599 6.081782 4.610948 3.695192 47 H 8.283084 8.673913 10.361685 8.623983 6.869058 48 H 7.013780 7.379099 8.447620 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802416 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090148 9.070491 2.508880 10.458050 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267621 11.710036 11.220754 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598905 7.064412 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216989 11.087236 4.657330 12.584799 12.469897 48 H 9.665538 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910542 3.036309 11.050024 1.402751 9.138061 27 C 7.909262 3.766182 9.655546 1.402996 7.705277 28 C 9.945703 4.417375 12.136949 2.424392 9.959430 29 C 9.056380 4.950157 10.877011 2.424381 8.658268 30 C 10.014955 5.216377 12.062681 2.800118 9.744612 31 C 11.244022 6.622180 13.321774 4.229539 10.822217 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568849 3.887184 34 H 2.649698 4.450337 5.155369 5.915378 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677339 5.577223 5.089499 5.509243 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548408 1.081036 45 H 9.104948 2.747014 11.315090 2.163251 9.557818 46 H 7.242772 4.021109 8.730732 2.146168 6.928715 47 H 10.835017 5.085874 13.139144 3.409993 10.907960 48 H 9.348553 5.891260 11.011167 3.410030 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126236 8.077304 7.504471 8.383432 33 H 5.683141 4.819705 6.764294 6.054473 6.927082 34 H 6.965100 6.346842 8.177165 7.655779 8.485116 35 H 6.172719 4.650623 7.109570 5.830353 6.966613 36 H 7.656110 6.331379 8.708002 7.563922 8.671665 37 H 6.517091 5.586049 7.614784 6.830818 7.755659 38 H 6.852671 5.113905 7.689463 6.183306 7.402092 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132540 10.166389 12.354934 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227408 8.454241 10.345855 9.660428 10.545990 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726310 8.140521 10.438769 8.973547 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531638 42 H 11.823675 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580339 5.216323 5.924738 44 H 11.079094 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916298 7.000671 6.630318 46 H 4.602419 5.546953 4.307047 5.827683 3.809110 47 H 2.670549 8.961733 7.668992 9.029402 8.124983 48 H 2.672844 8.031253 6.531291 8.177499 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198409 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965612 6.714169 7.399056 9.219556 11.192508 46 H 5.501260 4.985496 4.180602 5.836426 9.387932 47 H 9.694029 8.522927 8.729801 10.630686 13.272390 48 H 7.810875 7.253037 6.257803 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300170 2.293896 10.228353 0.000000 46 H 8.327657 7.851286 4.769587 7.336103 4.296034 47 H 13.103421 11.190486 4.728492 11.396093 2.463271 48 H 10.347334 10.043455 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839079928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295470775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000597 -0.000000336 2 9 0.000000090 -0.000000043 0.000000169 3 9 -0.000000197 0.000000873 0.000000511 4 8 -0.000000061 0.000000265 0.000000138 5 7 0.000000234 0.000000003 0.000000633 6 7 -0.000000036 -0.000000155 -0.000000349 7 7 0.000000230 0.000000208 0.000000637 8 7 0.000000427 0.000000124 0.000000996 9 7 -0.000000127 -0.000000441 -0.000000569 10 6 0.000000006 0.000000111 0.000000084 11 6 -0.000000158 0.000000060 -0.000000230 12 6 0.000000194 -0.000000090 0.000000295 13 6 -0.000000075 0.000000344 0.000000171 14 6 -0.000000282 0.000000210 -0.000000412 15 6 0.000000046 -0.000000233 -0.000000323 16 6 -0.000000020 0.000000233 0.000000257 17 6 -0.000000196 0.000000624 0.000000294 18 6 -0.000000080 -0.000000472 -0.000000477 19 6 -0.000000035 0.000000412 0.000000361 20 6 -0.000000212 0.000000809 0.000000412 21 6 0.000000329 0.000000065 0.000000801 22 6 0.000000144 -0.000000681 -0.000000434 23 6 -0.000000174 0.000000704 0.000000346 24 6 0.000000011 -0.000000463 -0.000000412 25 6 0.000000213 0.000000398 0.000001008 26 6 0.000000114 -0.000000677 -0.000000600 27 6 -0.000000127 -0.000000223 -0.000000409 28 6 0.000000029 -0.000000711 -0.000000547 29 6 -0.000000110 -0.000000193 -0.000000466 30 6 -0.000000068 -0.000000462 -0.000000471 31 6 0.000000139 -0.000000405 -0.000000704 32 1 -0.000000069 -0.000000073 -0.000000220 33 1 0.000000228 -0.000000207 0.000000244 34 1 0.000000226 -0.000000251 0.000000255 35 1 -0.000000332 0.000000318 -0.000000380 36 1 -0.000000351 0.000000410 -0.000000321 37 1 -0.000000355 0.000000137 -0.000000606 38 1 -0.000000018 0.000000329 0.000000336 39 1 -0.000000225 0.000000700 0.000000283 40 1 -0.000000016 0.000000325 0.000000353 41 1 -0.000000310 0.000001031 0.000000455 42 1 0.000000411 -0.000000112 0.000000730 43 1 0.000000203 -0.000000904 -0.000000501 44 1 0.000000294 0.000000456 0.000001100 45 1 0.000000128 -0.000000855 -0.000000682 46 1 -0.000000131 -0.000000037 -0.000000290 47 1 0.000000100 -0.000000852 -0.000000750 48 1 -0.000000142 -0.000000015 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001100 RMS 0.000000414 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 0.000000032 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 9.55D-12 DEPred=-2.65D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.00246627D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10688 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.333560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621702 2 9 0 -3.554165 -0.958775 1.771965 3 9 0 -6.963783 -0.889611 -1.441934 4 8 0 -0.771347 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745708 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827008 2.687797 -0.372870 8 7 0 -3.686368 3.488528 0.624295 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349060 0.787609 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906794 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931949 -0.771251 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934682 0.187751 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218923 2.462672 1.314823 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579438 -0.398367 26 6 0 5.127237 -0.656728 1.224546 27 6 0 3.959581 -0.086140 -0.813466 28 6 0 6.326034 -0.253732 0.657984 29 6 0 5.153749 0.318085 -1.390307 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022944 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717346 0.385031 1.985322 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677198 -1.356500 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690567 0.027784 -2.526458 40 1 0 -5.988685 -1.203350 0.958382 41 1 0 -5.104449 -0.247451 -3.140511 42 1 0 -3.640788 2.041822 2.216535 43 1 0 3.077524 -1.238520 3.243617 44 1 0 -2.874533 4.321621 -1.181314 45 1 0 5.129655 -1.051895 2.235745 46 1 0 3.029806 -0.028424 -1.369675 47 1 0 7.251782 -0.321578 1.220407 48 1 0 5.173445 0.698050 -2.406841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059374 4.790866 7 N 5.881577 4.569560 6.350370 2.794802 1.350379 8 N 7.089614 4.594903 5.846269 4.737957 2.188973 9 N 9.349293 12.781290 15.664391 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468093 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085919 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710966 27 C 4.964234 7.993893 10.970890 4.760775 6.592029 28 C 6.083332 9.967767 13.469715 7.361037 8.720206 29 C 6.283836 9.351904 12.177676 5.927718 7.744677 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993952 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681415 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034589 5.746302 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088213 6.629240 4.586617 3.127186 45 H 4.444326 8.696695 12.641318 6.965179 7.982940 46 H 4.883532 7.354191 10.030886 3.813618 5.903887 47 H 6.790837 10.838761 14.473874 8.407999 9.645164 48 H 7.106844 9.817264 12.278600 6.077106 8.032519 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312940 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269165 12.831146 2.571201 17 C 5.436373 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720269 14.123171 3.861225 20 C 6.778790 4.599146 4.873439 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414439 7.919994 7.772185 4.748264 23 C 7.356621 5.202484 4.986718 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323881 1.352939 11.754729 4.038002 26 C 3.732186 7.880299 9.758232 4.832391 6.767383 27 C 2.822388 6.432221 8.561889 4.835152 5.497386 28 C 4.866614 8.728536 10.688958 3.509380 7.856291 29 C 4.206435 7.441887 9.605103 3.512157 6.788268 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455177 9.663379 11.766429 1.163035 9.183522 32 H 3.327502 4.929214 5.928087 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828253 10.151659 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191934 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850881 5.236984 14.979462 4.725561 41 H 7.516984 5.197801 5.490197 13.818168 4.710258 42 H 6.364526 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657718 7.743194 5.761916 44 H 7.130102 2.102444 2.147869 11.945232 4.873144 45 H 4.091341 8.317772 10.046615 5.636957 7.075442 46 H 2.442576 5.653328 7.839124 5.658783 4.695883 47 H 5.834823 9.696356 11.598077 3.486759 8.845921 48 H 4.840880 7.556618 9.770918 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637886 8.276400 6.579997 4.721820 27 C 5.188899 5.691321 6.947884 5.362849 4.108234 28 C 7.339022 7.754972 9.366532 7.651557 5.968500 29 C 6.549914 6.958979 8.211052 6.628836 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959783 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839623 8.562703 6.878875 4.850326 46 H 4.528519 5.065650 6.081796 4.610905 3.695186 47 H 8.283089 8.673886 10.361677 8.624004 6.869062 48 H 7.013771 7.379138 8.447630 6.965325 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128211 4.726019 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257718 5.179116 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026737 7.446678 2.476205 9.327947 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431683 29 C 9.340708 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604466 4.979494 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598911 7.064409 3.955764 5.098712 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461507 4.629231 7.980418 5.938692 5.163161 45 H 9.233676 9.480848 2.741200 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216981 11.087230 4.657331 12.584792 12.469892 48 H 9.665549 8.670946 4.626316 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962363 0.000000 26 C 8.910511 3.036307 11.050021 1.402751 9.138028 27 C 7.909297 3.766187 9.655551 1.402996 7.705318 28 C 9.945677 4.417375 12.136946 2.424393 9.959403 29 C 9.056414 4.950162 10.877014 2.424381 8.658308 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244029 6.622183 13.321774 4.229540 10.822225 32 H 4.794932 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649698 4.450334 5.155368 5.915378 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608508 8.508619 2.163202 9.947130 5.903387 41 H 5.545266 9.382660 2.145224 9.744564 5.239339 42 H 1.080819 6.883916 4.799568 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473986 5.779871 8.548408 1.081036 45 H 9.104891 2.747008 11.315087 2.163252 9.557759 46 H 7.242838 4.021115 8.730740 2.146167 6.928793 47 H 10.834973 5.085872 13.139139 3.409993 10.907914 48 H 9.348611 5.891266 11.011172 3.410030 8.717580 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683115 4.819738 6.764275 6.054503 6.927088 34 H 6.965081 6.346867 8.177151 7.655802 8.485121 35 H 6.172736 4.650596 7.109582 5.830329 6.966607 36 H 7.656125 6.331358 8.708013 7.563901 8.671660 37 H 6.517118 5.586018 7.614804 6.830790 7.755655 38 H 6.852655 5.113928 7.689450 6.183326 7.402094 39 H 8.698083 6.868172 9.566557 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488470 12.522099 41 H 11.131426 9.359370 12.045104 10.421789 11.726095 42 H 9.227377 8.454273 10.345829 9.660459 10.545994 43 H 2.935380 4.308820 4.267097 5.311024 5.297218 44 H 9.726276 8.140564 10.438740 8.973589 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176299 5.531642 42 H 11.823680 4.719349 3.650928 2.549126 6.701422 43 H 6.632349 5.176368 4.580336 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848552 5.916251 7.000635 6.630350 46 H 4.602419 5.546944 4.307110 5.827727 3.809058 47 H 2.670549 8.961739 7.668959 9.029377 8.125004 48 H 2.672845 8.031245 6.531338 8.177535 6.058458 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499984 5.239776 4.198417 43 H 6.851317 5.681491 6.554664 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693395 45 H 7.965643 6.714220 7.399029 9.219553 11.192502 46 H 5.501220 4.985437 4.180650 5.836434 9.387944 47 H 9.694049 8.522961 8.729778 10.630680 13.272384 48 H 7.810841 7.252990 6.257838 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300114 2.293878 10.228294 0.000000 46 H 8.327661 7.851346 4.769599 7.336183 4.296035 47 H 13.103418 11.190443 4.728488 11.396044 2.463270 48 H 10.347336 10.043507 6.330155 8.910788 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836384910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292776157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2436 943. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000000544 -0.000000382 2 9 0.000000109 -0.000000033 0.000000180 3 9 -0.000000223 0.000000865 0.000000489 4 8 -0.000000130 0.000000319 0.000000137 5 7 0.000000247 0.000000098 0.000000533 6 7 -0.000000102 -0.000000266 -0.000000345 7 7 0.000000216 0.000000205 0.000000779 8 7 0.000000320 0.000000252 0.000001102 9 7 -0.000000089 -0.000000476 -0.000000628 10 6 -0.000000061 0.000000188 0.000000121 11 6 -0.000000042 -0.000000077 -0.000000201 12 6 0.000000151 -0.000000088 0.000000271 13 6 -0.000000064 0.000000322 0.000000259 14 6 -0.000000328 0.000000269 -0.000000379 15 6 -0.000000073 -0.000000187 -0.000000320 16 6 0.000000041 0.000000257 0.000000188 17 6 -0.000000152 0.000000619 0.000000302 18 6 0.000000076 -0.000000423 -0.000000368 19 6 -0.000000090 0.000000412 0.000000303 20 6 -0.000000216 0.000000808 0.000000359 21 6 0.000000373 -0.000000044 0.000000763 22 6 0.000000115 -0.000000687 -0.000000460 23 6 -0.000000143 0.000000699 0.000000474 24 6 0.000000054 -0.000000452 -0.000000478 25 6 0.000000378 0.000000189 0.000000879 26 6 0.000000055 -0.000000693 -0.000000629 27 6 -0.000000035 -0.000000179 -0.000000345 28 6 0.000000045 -0.000000686 -0.000000711 29 6 -0.000000069 -0.000000192 -0.000000409 30 6 -0.000000064 -0.000000478 -0.000000546 31 6 -0.000000071 -0.000000381 -0.000000521 32 1 -0.000000068 -0.000000093 -0.000000221 33 1 0.000000196 -0.000000196 0.000000234 34 1 0.000000240 -0.000000222 0.000000245 35 1 -0.000000335 0.000000309 -0.000000387 36 1 -0.000000348 0.000000393 -0.000000336 37 1 -0.000000347 0.000000135 -0.000000633 38 1 0.000000015 0.000000309 0.000000319 39 1 -0.000000236 0.000000707 0.000000265 40 1 0.000000007 0.000000332 0.000000356 41 1 -0.000000305 0.000001032 0.000000442 42 1 0.000000396 -0.000000114 0.000000746 43 1 0.000000221 -0.000000892 -0.000000527 44 1 0.000000255 0.000000484 0.000001104 45 1 0.000000134 -0.000000917 -0.000000667 46 1 -0.000000126 0.000000005 -0.000000293 47 1 0.000000097 -0.000000896 -0.000000733 48 1 -0.000000158 0.000000005 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001104 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000031 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.41D-11 DEPred=-1.33D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.90384065D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.293313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372885 8 7 0 -3.686372 3.488528 0.624272 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218927 2.462677 1.314806 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579434 -0.398389 26 6 0 5.127246 -0.656786 1.224526 27 6 0 3.959573 -0.086083 -0.813444 28 6 0 6.326043 -0.253787 0.657965 29 6 0 5.153741 0.318144 -1.390283 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199982 -1.302743 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104449 -0.247472 -3.140511 42 1 0 -3.640793 2.041830 2.216519 43 1 0 3.077528 -1.238503 3.243620 44 1 0 -2.874535 4.321613 -1.181340 45 1 0 5.129670 -1.052002 2.235705 46 1 0 3.029791 -0.028325 -1.369639 47 1 0 7.251798 -0.321678 1.220372 48 1 0 5.173430 0.698154 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875434 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021853 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710995 27 C 4.964232 7.993885 10.970887 4.760765 6.591998 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351897 12.177674 5.927710 7.744648 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647218 14.626434 8.360957 9.972911 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555992 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121837 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761694 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968119 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982991 46 H 4.883530 7.354176 10.030881 3.813595 5.903825 47 H 6.790836 10.838772 14.473878 8.408011 9.645204 48 H 7.106841 9.817251 12.278597 6.077092 8.032470 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119677 11.709762 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831146 2.571201 17 C 5.436372 3.613945 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276195 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822393 6.432185 8.561854 4.835151 5.497377 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206439 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535941 10.622200 2.592457 7.869072 31 C 6.455178 9.663375 11.766426 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965395 2.202718 35 H 2.756946 5.282491 7.045058 9.256722 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561802 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236979 14.979462 4.725561 41 H 7.516982 5.197803 5.490194 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130103 2.102444 2.147869 11.945228 4.873143 45 H 4.091332 8.317824 10.046677 5.636958 7.075455 46 H 2.442588 5.653258 7.839055 5.658782 4.695863 47 H 5.834819 9.696397 11.598128 3.486759 8.845932 48 H 4.840887 7.556562 9.770859 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637908 8.276406 6.579980 4.721816 27 C 5.188905 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628856 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887422 9.217867 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839661 8.562711 6.878842 4.850318 46 H 4.528529 5.065603 6.081783 4.610946 3.695193 47 H 8.283084 8.673915 10.361686 8.623983 6.869058 48 H 7.013780 7.379103 8.447621 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750254 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327942 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721976 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938690 5.163160 45 H 9.233685 9.480852 2.741198 10.605518 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657331 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909265 3.766183 9.655547 1.402996 7.705281 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056384 4.950157 10.877012 2.424381 8.658273 30 C 10.014958 5.216377 12.062682 2.800118 9.744616 31 C 11.244026 6.622180 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450337 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410205 37 H 6.875438 4.703480 5.955918 5.380499 7.494787 38 H 3.677340 5.577222 5.089499 5.509244 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548411 1.081036 45 H 9.104948 2.747014 11.315090 2.163251 9.557818 46 H 7.242776 4.021109 8.730733 2.146168 6.928720 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348559 5.891260 11.011168 3.410030 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683143 4.819708 6.764297 6.054477 6.927086 34 H 6.965102 6.346845 8.177167 7.655782 8.485119 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517090 5.586046 7.614782 6.830816 7.755657 38 H 6.852672 5.113907 7.689465 6.183309 7.402094 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227409 8.454244 10.345857 9.660432 10.545994 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140526 10.438772 8.973552 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845518 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916299 7.000672 6.630318 46 H 4.602419 5.546953 4.307051 5.827686 3.809108 47 H 2.670549 8.961733 7.668994 9.029404 8.124983 48 H 2.672845 8.031253 6.531295 8.177503 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239773 4.198410 43 H 6.851318 5.681491 6.554663 8.256401 9.349852 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965612 6.714169 7.399056 9.219556 11.192509 46 H 5.501259 4.985494 4.180604 5.836426 9.387933 47 H 9.694029 8.522926 8.729802 10.630685 13.272391 48 H 7.810873 7.253034 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300171 2.293896 10.228354 0.000000 46 H 8.327657 7.851290 4.769587 7.336108 4.296035 47 H 13.103421 11.190488 4.728492 11.396096 2.463271 48 H 10.347334 10.043460 6.330142 8.910721 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838323058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294713915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 -0.000000614 -0.000000312 2 9 0.000000094 -0.000000048 0.000000185 3 9 -0.000000156 0.000000881 0.000000523 4 8 -0.000000013 0.000000209 0.000000134 5 7 0.000000207 -0.000000150 0.000000863 6 7 -0.000000095 -0.000000152 -0.000000309 7 7 0.000000361 0.000000282 0.000000403 8 7 0.000000610 -0.000000044 0.000000960 9 7 -0.000000074 -0.000000409 -0.000000584 10 6 0.000000026 0.000000084 0.000000065 11 6 -0.000000157 0.000000076 -0.000000223 12 6 0.000000226 -0.000000192 0.000000254 13 6 -0.000000043 0.000000375 0.000000211 14 6 -0.000000265 0.000000211 -0.000000413 15 6 0.000000135 -0.000000219 -0.000000391 16 6 -0.000000091 0.000000222 0.000000289 17 6 -0.000000247 0.000000629 0.000000226 18 6 -0.000000139 -0.000000483 -0.000000574 19 6 -0.000000041 0.000000417 0.000000341 20 6 -0.000000239 0.000000803 0.000000430 21 6 0.000000147 0.000000321 0.000000709 22 6 0.000000149 -0.000000687 -0.000000373 23 6 -0.000000178 0.000000698 0.000000344 24 6 0.000000039 -0.000000452 -0.000000415 25 6 -0.000000036 0.000000523 0.000001161 26 6 0.000000222 -0.000000663 -0.000000570 27 6 -0.000000100 -0.000000194 -0.000000513 28 6 0.000000049 -0.000000606 -0.000000777 29 6 0.000000128 -0.000000206 -0.000000347 30 6 0.000000082 -0.000000398 -0.000000542 31 6 -0.000000289 -0.000000577 -0.000000525 32 1 -0.000000079 -0.000000068 -0.000000217 33 1 0.000000274 -0.000000191 0.000000243 34 1 0.000000215 -0.000000257 0.000000271 35 1 -0.000000337 0.000000314 -0.000000373 36 1 -0.000000359 0.000000409 -0.000000321 37 1 -0.000000359 0.000000144 -0.000000605 38 1 -0.000000044 0.000000371 0.000000355 39 1 -0.000000205 0.000000706 0.000000274 40 1 -0.000000003 0.000000328 0.000000344 41 1 -0.000000305 0.000001031 0.000000462 42 1 0.000000451 -0.000000120 0.000000705 43 1 0.000000224 -0.000000901 -0.000000479 44 1 0.000000331 0.000000406 0.000001118 45 1 0.000000105 -0.000000850 -0.000000664 46 1 -0.000000143 -0.000000056 -0.000000273 47 1 0.000000035 -0.000000853 -0.000000743 48 1 -0.000000185 -0.000000051 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000062 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.32D-11 DEPred=-1.29D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.85806842D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65082 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12466 -0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01758 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97745 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12844 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00008 -0.00008 -2.95728 D90 0.18738 -0.00000 0.00000 -0.00008 -0.00008 0.18730 D91 0.20198 -0.00000 0.00000 -0.00009 -0.00009 0.20189 D92 -2.93662 -0.00000 0.00000 -0.00009 -0.00009 -2.93671 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11786 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13278 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.334180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745736 -1.671848 2.621698 2 9 0 -3.554166 -0.958782 1.771962 3 9 0 -6.963783 -0.889604 -1.441937 4 8 0 -0.771346 0.245923 -1.229449 5 7 0 -2.101969 1.983023 0.745716 6 7 0 1.547139 -1.082996 0.259971 7 7 0 -1.827010 2.687798 -0.372861 8 7 0 -3.686369 3.488526 0.624310 9 7 0 8.584637 0.992314 -1.721477 10 6 0 -1.491789 -0.228671 -0.118118 11 6 0 -0.879068 -1.600218 0.290938 12 6 0 -1.349060 0.787605 1.042886 13 6 0 -2.971508 -0.419819 -0.464536 14 6 0 -0.803571 -2.548619 -0.906802 15 6 0 0.480110 -1.430937 0.907691 16 6 0 -3.931950 -0.771252 0.483793 17 6 0 -3.423573 -0.236780 -1.772293 18 6 0 2.643291 -0.980273 1.083768 19 6 0 -5.275577 -0.934682 0.187748 20 6 0 -4.761710 -0.391391 -2.121650 21 6 0 -3.218923 2.462668 1.314833 22 6 0 2.395876 -1.261437 2.404867 23 6 0 -5.668770 -0.737671 -1.129740 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579439 -0.398353 26 6 0 5.127232 -0.656694 1.224558 27 6 0 3.959587 -0.086174 -0.813479 28 6 0 6.326029 -0.253699 0.657995 29 6 0 5.153756 0.318048 -1.390321 30 6 0 6.345017 0.238209 -0.655523 31 6 0 7.579642 0.653807 -1.243933 32 1 0 -1.545338 -2.022948 1.050757 33 1 0 -0.293427 1.048729 1.149666 34 1 0 -1.717346 0.385024 1.985324 35 1 0 -0.124127 -2.144592 -1.658527 36 1 0 -1.791733 -2.677193 -1.356509 37 1 0 -0.434535 -3.527910 -0.590902 38 1 0 -0.965737 1.199993 -1.302732 39 1 0 -2.690567 0.027793 -2.526458 40 1 0 -5.988686 -1.203352 0.958378 41 1 0 -5.104449 -0.247438 -3.140512 42 1 0 -3.640787 2.041814 2.216544 43 1 0 3.077522 -1.238526 3.243616 44 1 0 -2.874536 4.321625 -1.181297 45 1 0 5.129647 -1.051830 2.235768 46 1 0 3.029816 -0.028483 -1.369698 47 1 0 7.251773 -0.321518 1.220428 48 1 0 5.173456 0.697985 -2.406866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266599 6.299274 0.000000 5 N 4.998682 3.437481 6.055993 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059374 4.790867 7 N 5.881575 4.569559 6.350367 2.794803 1.350379 8 N 7.089610 4.594903 5.846268 4.737959 2.188973 9 N 9.349293 12.781292 15.664391 9.398596 11.012361 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366442 2.394038 3.813388 12 C 3.595793 2.905841 6.364942 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402102 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619404 3.615024 2.749907 3.607566 18 C 2.538547 6.235587 9.933946 4.302822 5.604721 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575353 21 C 5.875427 3.468093 5.732493 4.168689 1.342215 22 C 1.714180 5.991257 10.126173 5.050910 5.788775 23 C 7.489450 3.597265 1.340750 4.996214 4.862261 24 C 3.978297 7.599002 11.068320 5.074720 6.554347 25 C 7.021849 5.085918 6.193114 3.992479 2.086161 26 C 4.709569 8.703883 12.383743 6.452139 7.710949 27 C 4.964236 7.993899 10.970892 4.760782 6.592050 28 C 6.083333 9.967763 13.469714 7.361032 8.720193 29 C 6.283838 9.351910 12.177678 5.927724 7.744697 30 C 6.763167 10.262518 13.379632 7.139473 8.738387 31 C 8.188653 11.647220 14.626433 8.360956 9.972918 32 H 2.800027 2.384947 6.071041 3.308501 4.055945 33 H 3.263170 3.879403 7.413987 2.555992 2.075309 34 H 3.271462 2.285879 6.394990 3.353958 2.058681 35 H 4.393230 4.993953 6.957213 2.513477 5.170054 36 H 4.824479 3.980758 5.472922 3.098700 5.121837 37 H 3.893431 4.681415 7.093378 3.842265 5.910776 38 H 5.155362 4.562238 6.353137 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200172 2.598972 4.761444 5.393757 42 H 5.761686 3.034589 5.746303 4.830506 2.129496 43 H 2.451892 6.798772 11.086206 6.084874 6.591283 44 H 7.968115 6.088212 6.629237 4.586619 3.127186 45 H 4.444326 8.696687 12.641316 6.965171 7.982910 46 H 4.883534 7.354202 10.030891 3.813634 5.903926 47 H 6.790837 10.838755 14.473871 8.407992 9.645141 48 H 7.106846 9.817273 12.278603 6.077116 8.032552 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634652 12.740148 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016624 1.556885 12 C 3.535543 2.417335 3.596275 10.313192 1.549554 13 C 4.624163 3.312939 4.119681 11.709762 1.531703 14 C 3.005868 5.362143 6.863086 10.066794 2.545157 15 C 1.295822 4.891482 6.452981 8.858218 2.527075 16 C 5.492512 4.138798 4.269165 12.831147 2.571201 17 C 5.436373 3.613942 4.437418 12.071055 2.543257 18 C 1.375043 5.963230 7.761821 6.860035 4.371307 19 C 6.824709 5.032817 4.720269 14.123172 3.861225 20 C 6.778791 4.599144 4.873440 13.423850 3.838360 21 C 6.033226 2.199185 1.322011 12.276203 3.504233 22 C 2.313607 6.414437 7.919989 7.772186 4.748262 23 C 7.356621 5.202482 4.986718 14.370198 4.327774 24 C 2.446590 6.672722 8.631296 5.392572 5.466034 25 C 6.412109 1.323882 1.352939 11.754736 4.038003 26 C 3.732188 7.880283 9.758212 4.832390 6.767379 27 C 2.822385 6.432245 8.561913 4.835151 5.497393 28 C 4.866616 8.728523 10.688942 3.509380 7.856287 29 C 4.206433 7.441911 9.605127 3.512157 6.788274 30 C 5.059975 8.535948 10.622205 2.592457 7.869072 31 C 6.455177 9.663384 11.766434 1.163035 9.183522 32 H 3.327502 4.929214 5.928087 10.926733 2.142093 33 H 2.953555 2.712290 4.211967 9.330952 2.162198 34 H 3.973510 3.297852 3.919329 10.965401 2.202718 35 H 2.756946 5.282494 7.045065 9.256712 2.813203 36 H 4.037640 5.454533 6.747546 11.012154 2.760224 37 H 3.260157 6.373505 7.828253 10.151655 3.496611 38 H 3.737462 1.954487 4.043850 9.561805 1.929021 39 H 5.191934 3.529779 4.784939 11.344977 2.702396 40 H 7.569076 5.850879 5.236983 14.979463 4.725561 41 H 7.516985 5.197799 5.490198 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886833 3.901787 43 H 3.356844 7.249094 8.657714 7.743198 5.761915 44 H 7.130104 2.102444 2.147869 11.945240 4.873144 45 H 4.091346 8.317742 10.046579 5.636956 7.075435 46 H 2.442570 5.653373 7.839168 5.658782 4.695895 47 H 5.834825 9.696333 11.598049 3.486758 8.845914 48 H 4.840876 7.556656 9.770959 3.491783 7.107921 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728292 4.801093 2.439602 4.668656 6.142820 21 C 4.798992 2.525110 3.396483 5.990207 5.385979 22 C 3.912637 4.480860 6.144152 4.781260 2.437299 23 C 5.069867 5.070174 2.796202 5.196094 6.514634 24 C 4.919870 5.476762 6.968532 5.316927 3.575894 25 C 5.569041 3.462954 4.003259 6.466715 6.132155 26 C 6.151222 6.637873 8.276397 6.580008 4.721822 27 C 5.188897 5.691337 6.947889 5.362836 4.108232 28 C 7.339023 7.754962 9.366529 7.651564 5.968501 29 C 6.549911 6.958993 8.211056 6.628824 5.493885 30 C 7.514187 7.898433 9.341687 7.676708 6.294983 31 C 8.887420 9.217871 10.634233 8.980392 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536671 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014030 1.093157 2.734896 38 H 3.223115 2.412245 2.710993 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168285 5.049473 3.426655 5.672218 6.472996 41 H 5.608806 5.716212 3.426368 5.364927 6.998279 42 H 4.959783 2.864006 3.700778 6.235155 5.545709 43 H 4.950125 5.342569 7.142229 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979218 45 H 6.339381 6.839600 8.562698 6.878895 4.850330 46 H 4.528513 5.065680 6.081805 4.610879 3.695183 47 H 8.283092 8.673869 10.361672 8.624016 6.869064 48 H 7.013767 7.379161 8.447637 6.965305 6.127486 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106001 6.802411 4.128211 4.726019 22 C 6.631152 7.236338 1.373161 7.992094 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257717 5.179114 4.750254 26 C 9.090139 9.070486 2.508882 10.458044 10.443116 27 C 8.026742 7.446681 2.476205 9.327951 8.824142 28 C 10.272503 10.047951 3.777796 11.631084 11.431681 29 C 9.340713 8.603738 3.756219 10.622175 9.967678 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031871 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570084 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170900 35 H 4.579860 3.813009 4.066254 5.604467 4.979496 36 H 3.405855 2.965029 5.338907 4.190255 3.825061 37 H 4.581053 4.600171 4.332204 5.546784 5.559261 38 H 3.984457 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316707 4.598912 7.064406 3.955765 5.098714 43 H 7.547692 8.272066 2.218151 8.899714 9.537152 44 H 5.461506 4.629230 7.980417 5.938690 5.163159 45 H 9.233670 9.480846 2.741202 10.605507 10.828768 46 H 7.242466 6.469289 2.659850 8.498610 7.836135 47 H 11.216976 11.087226 4.657332 12.584788 12.469890 48 H 9.665556 8.670950 4.626316 10.889440 9.998780 21 22 23 24 25 21 C 0.000000 22 C 6.825181 0.000000 23 C 4.713794 8.820787 0.000000 24 C 7.807845 2.538197 9.735807 0.000000 25 C 2.086456 7.638326 5.231827 7.962364 0.000000 26 C 8.910493 3.036306 11.050019 1.402751 9.138010 27 C 7.909319 3.766190 9.655554 1.402996 7.705344 28 C 9.945662 4.417375 12.136944 2.424393 9.959388 29 C 9.056435 4.950165 10.877017 2.424381 8.658333 30 C 10.014962 5.216382 12.062681 2.800119 9.744623 31 C 11.244033 6.622185 13.321774 4.229540 10.822231 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760950 6.105836 4.568848 3.887185 34 H 2.649698 4.450330 5.155368 5.915378 4.131559 35 H 6.296466 4.862258 5.744746 4.853030 6.445238 36 H 5.965828 5.804170 4.341034 6.371066 6.410207 37 H 6.875440 4.703484 5.955921 5.380502 7.494790 38 H 3.677343 5.577219 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377344 7.303193 4.142002 40 H 4.608508 8.508618 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145224 9.744565 5.239338 42 H 1.080819 6.883911 4.799570 8.189705 3.146438 43 H 7.554089 1.081048 9.791564 2.946813 8.431130 44 H 3.131292 8.473983 5.779868 8.548409 1.081036 45 H 9.104858 2.747004 11.315084 2.163252 9.557726 46 H 7.242878 4.021119 8.730745 2.146167 6.928840 47 H 10.834948 5.085871 13.139136 3.409993 10.907887 48 H 9.348645 5.891270 11.011176 3.410030 8.717622 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428315 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813226 6.126228 8.077309 7.504464 8.383431 33 H 5.683099 4.819758 6.764262 6.054521 6.927090 34 H 6.965069 6.346880 8.177141 7.655815 8.485123 35 H 6.172746 4.650581 7.109589 5.830315 6.966604 36 H 7.656135 6.331346 8.708019 7.563889 8.671657 37 H 6.517134 5.586000 7.614816 6.830773 7.755653 38 H 6.852645 5.113942 7.689442 6.183339 7.402096 39 H 8.698081 6.868175 9.566555 7.931485 9.229650 40 H 11.132534 10.166400 12.354929 11.488475 12.522100 41 H 11.131425 9.359372 12.045103 10.421790 11.726095 42 H 9.227358 8.454293 10.345814 9.660478 10.545997 43 H 2.935377 4.308825 4.267097 5.311030 5.297221 44 H 9.726258 8.140591 10.438725 8.973616 10.097073 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085326 3.409799 2.157474 48 H 3.876148 2.151107 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238355 3.318473 0.000000 34 H 9.845523 2.588692 1.779431 0.000000 35 H 8.206764 3.061839 4.255809 4.713274 0.000000 36 H 9.946401 2.506726 4.733743 4.533272 1.776454 37 H 9.063125 2.488743 4.898481 4.857324 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629357 3.472633 40 H 13.870787 4.519248 6.127352 4.671392 6.490545 41 H 12.856727 5.778100 6.575075 6.176299 5.531644 42 H 11.823684 4.719349 3.650927 2.549126 6.701423 43 H 6.632353 5.176368 4.580334 5.216318 5.924737 44 H 11.079109 6.855832 4.775706 5.182992 7.043044 45 H 4.584756 6.848558 5.916222 7.000612 6.630369 46 H 4.602418 5.546938 4.307148 5.827753 3.809028 47 H 2.670549 8.961742 7.668939 9.029361 8.125016 48 H 2.672845 8.031240 6.531366 8.177556 6.058435 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081173 4.634553 2.417973 0.000000 40 H 5.014511 6.217108 6.009884 4.953523 0.000000 41 H 4.478891 6.250608 4.754096 2.505922 4.300761 42 H 6.201188 7.013105 4.499985 5.239778 4.198418 43 H 6.851318 5.681492 6.554662 8.256401 9.349849 44 H 7.084251 8.241200 3.660990 4.503365 6.693393 45 H 7.965661 6.714250 7.399013 9.219551 11.192497 46 H 5.501197 4.985402 4.180679 5.836440 9.387951 47 H 9.694061 8.522981 8.729765 10.630677 13.272379 48 H 7.810821 7.252963 6.257859 7.893434 11.812423 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546601 0.000000 44 H 5.448613 4.162932 9.269419 0.000000 45 H 11.588276 9.300081 2.293867 10.228259 0.000000 46 H 8.327664 7.851383 4.769606 7.336233 4.296035 47 H 13.103416 11.190418 4.728485 11.396017 2.463269 48 H 10.347337 10.043539 6.330162 8.910833 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836058252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292449632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000000510 -0.000000446 2 9 0.000000111 -0.000000023 0.000000161 3 9 -0.000000276 0.000000855 0.000000467 4 8 -0.000000175 0.000000397 0.000000121 5 7 0.000000304 0.000000239 0.000000308 6 7 -0.000000032 -0.000000287 -0.000000381 7 7 0.000000080 0.000000157 0.000001027 8 7 0.000000118 0.000000483 0.000001119 9 7 -0.000000032 -0.000000475 -0.000000672 10 6 -0.000000120 0.000000249 0.000000180 11 6 0.000000016 -0.000000146 -0.000000189 12 6 0.000000110 0.000000006 0.000000295 13 6 -0.000000090 0.000000277 0.000000269 14 6 -0.000000363 0.000000286 -0.000000355 15 6 -0.000000261 -0.000000203 -0.000000225 16 6 0.000000116 0.000000264 0.000000143 17 6 -0.000000093 0.000000618 0.000000351 18 6 0.000000260 -0.000000403 -0.000000191 19 6 -0.000000114 0.000000410 0.000000281 20 6 -0.000000210 0.000000813 0.000000322 21 6 0.000000565 -0.000000310 0.000000822 22 6 0.000000088 -0.000000671 -0.000000565 23 6 -0.000000107 0.000000701 0.000000549 24 6 -0.000000031 -0.000000453 -0.000000535 25 6 0.000000654 -0.000000011 0.000000724 26 6 -0.000000036 -0.000000723 -0.000000621 27 6 -0.000000007 -0.000000181 -0.000000260 28 6 0.000000058 -0.000000730 -0.000000637 29 6 -0.000000224 -0.000000195 -0.000000451 30 6 -0.000000082 -0.000000486 -0.000000576 31 6 0.000000004 -0.000000320 -0.000000522 32 1 -0.000000055 -0.000000099 -0.000000228 33 1 0.000000132 -0.000000208 0.000000229 34 1 0.000000256 -0.000000205 0.000000227 35 1 -0.000000326 0.000000311 -0.000000406 36 1 -0.000000344 0.000000388 -0.000000342 37 1 -0.000000339 0.000000126 -0.000000647 38 1 0.000000050 0.000000271 0.000000291 39 1 -0.000000256 0.000000704 0.000000265 40 1 0.000000011 0.000000331 0.000000366 41 1 -0.000000305 0.000001032 0.000000432 42 1 0.000000342 -0.000000123 0.000000808 43 1 0.000000200 -0.000000888 -0.000000574 44 1 0.000000211 0.000000535 0.000001090 45 1 0.000000148 -0.000000941 -0.000000670 46 1 -0.000000110 0.000000027 -0.000000300 47 1 0.000000124 -0.000000916 -0.000000714 48 1 -0.000000153 0.000000026 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000071 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.32D-11 DEPred=-3.33D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.03674023D-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: 0.45195 0.54805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 -0.00000 0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 -0.00000 0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 0.00000 1.91152 A5 2.26871 0.00000 -0.00000 0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 -0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 0.00000 2.03430 A30 1.91845 0.00000 -0.00000 0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.364719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621704 2 9 0 -3.554165 -0.958773 1.771966 3 9 0 -6.963783 -0.889614 -1.441934 4 8 0 -0.771347 0.245918 -1.229450 5 7 0 -2.101969 1.983027 0.745706 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827010 2.687797 -0.372873 8 7 0 -3.686372 3.488527 0.624290 9 7 0 8.584637 0.992320 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349060 0.787611 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548622 -0.906791 15 6 0 0.480110 -1.430932 0.907696 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643292 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218926 2.462672 1.314819 22 6 0 2.395878 -1.261429 2.404871 23 6 0 -5.668769 -0.737679 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805269 3.579436 -0.398372 26 6 0 5.127240 -0.656744 1.224540 27 6 0 3.959580 -0.086125 -0.813461 28 6 0 6.326037 -0.253748 0.657979 29 6 0 5.153748 0.318099 -1.390301 30 6 0 6.345017 0.238211 -0.655520 31 6 0 7.579642 0.653811 -1.243929 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293427 1.048735 1.149661 34 1 0 -1.717346 0.385034 1.985322 35 1 0 -0.124128 -2.144598 -1.658519 36 1 0 -1.791734 -2.677199 -1.356496 37 1 0 -0.434534 -3.527912 -0.590888 38 1 0 -0.965737 1.199988 -1.302738 39 1 0 -2.690566 0.027781 -2.526459 40 1 0 -5.988685 -1.203349 0.958383 41 1 0 -5.104448 -0.247456 -3.140512 42 1 0 -3.640792 2.041822 2.216531 43 1 0 3.077525 -1.238512 3.243618 44 1 0 -2.874536 4.321618 -1.181319 45 1 0 5.129659 -1.051923 2.235734 46 1 0 3.029803 -0.028398 -1.369666 47 1 0 7.251787 -0.321606 1.220397 48 1 0 5.173442 0.698075 -2.406831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681571 3.059374 4.790868 7 N 5.881575 4.569559 6.350370 2.794802 1.350379 8 N 7.089613 4.594901 5.846266 4.737957 2.188973 9 N 9.349291 12.781291 15.664391 9.398597 11.012358 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468091 5.732491 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021850 5.085917 6.193114 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452146 7.710975 27 C 4.964234 7.993892 10.970889 4.760773 6.592023 28 C 6.083332 9.967769 13.469716 7.361039 8.720215 29 C 6.283835 9.351903 12.177676 5.927717 7.744672 30 C 6.763165 10.262518 13.379633 7.139473 8.738386 31 C 8.188651 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513475 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121836 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034586 5.746299 4.830504 2.129496 43 H 2.451893 6.798774 11.086207 6.084874 6.591285 44 H 7.968116 6.088212 6.629238 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965183 7.982954 46 H 4.883532 7.354188 10.030886 3.813613 5.903873 47 H 6.790836 10.838765 14.473875 8.408003 9.645176 48 H 7.106843 9.817262 12.278600 6.077104 8.032510 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599963 10.634648 12.740145 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066798 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436373 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778790 4.599147 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276201 3.504231 22 C 2.313607 6.414439 7.919994 7.772183 4.748264 23 C 7.356621 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466035 25 C 6.412109 1.323882 1.352939 11.754732 4.038001 26 C 3.732185 7.880309 9.758244 4.832390 6.767386 27 C 2.822390 6.432214 8.561883 4.835151 5.497385 28 C 4.866613 8.728545 10.688970 3.509380 7.856293 29 C 4.206436 7.441882 9.605098 3.512156 6.788267 30 C 5.059975 8.535946 10.622204 2.592457 7.869072 31 C 6.455177 9.663381 11.766432 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953558 2.712289 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045061 9.256717 2.813202 36 H 4.037639 5.454534 6.747543 11.012159 2.760224 37 H 3.260155 6.373504 7.828251 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191933 3.529780 4.784936 11.344979 2.702396 40 H 7.569075 5.850881 5.236981 14.979463 4.725561 41 H 7.516983 5.197801 5.490195 13.818168 4.710258 42 H 6.364528 3.226779 2.151805 12.886831 3.901785 43 H 3.356844 7.249094 8.657718 7.743192 5.761915 44 H 7.130104 2.102444 2.147869 11.945235 4.873143 45 H 4.091338 8.317787 10.046633 5.636957 7.075446 46 H 2.442580 5.653312 7.839108 5.658782 4.695879 47 H 5.834821 9.696369 11.598093 3.486759 8.845924 48 H 4.840882 7.556607 9.770907 3.491782 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637893 8.276402 6.579992 4.721819 27 C 5.188901 5.691316 6.947883 5.362854 4.108235 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549916 6.958976 8.211051 6.628841 5.493887 30 C 7.514187 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339372 6.839634 8.562705 6.878866 4.850324 46 H 4.528522 5.065639 6.081793 4.610915 3.695188 47 H 8.283087 8.673895 10.361680 8.623998 6.869061 48 H 7.013774 7.379131 8.447629 6.965333 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750253 26 C 9.090144 9.070489 2.508881 10.458048 10.443118 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272508 10.047955 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190253 3.825059 37 H 4.581053 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064411 3.955761 5.098710 43 H 7.547694 8.272066 2.218150 8.899716 9.537152 44 H 5.461506 4.629230 7.980420 5.938690 5.163159 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665547 8.670945 4.626316 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962366 0.000000 26 C 8.910522 3.036307 11.050022 1.402751 9.138039 27 C 7.909291 3.766186 9.655550 1.402996 7.705311 28 C 9.945687 4.417375 12.136947 2.424393 9.959413 29 C 9.056409 4.950160 10.877014 2.424381 8.658302 30 C 10.014962 5.216379 12.062682 2.800119 9.744621 31 C 11.244031 6.622182 13.321774 4.229539 10.822228 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568851 3.887185 34 H 2.649698 4.450334 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371066 6.410206 37 H 6.875439 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577220 5.089498 5.509244 3.140626 39 H 4.578567 7.200832 3.377344 7.303193 4.142000 40 H 4.608506 8.508619 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799565 8.189709 3.146438 43 H 7.554094 1.081048 9.791564 2.946810 8.431132 44 H 3.131292 8.473986 5.779869 8.548411 1.081036 45 H 9.104908 2.747009 11.315087 2.163252 9.557777 46 H 7.242824 4.021114 8.730739 2.146168 6.928777 47 H 10.834988 5.085873 13.139141 3.409993 10.907929 48 H 9.348601 5.891265 11.011172 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683124 4.819733 6.764282 6.054499 6.927089 34 H 6.965088 6.346863 8.177157 7.655799 8.485122 35 H 6.172731 4.650602 7.109578 5.830334 6.966608 36 H 7.656121 6.331363 8.708009 7.563906 8.671660 37 H 6.517109 5.586024 7.614797 6.830795 7.755654 38 H 6.852660 5.113924 7.689455 6.183324 7.402096 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132538 10.166395 12.354933 11.488470 12.522100 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227387 8.454268 10.345839 9.660455 10.545997 43 H 2.935381 4.308817 4.267097 5.311021 5.297215 44 H 9.726288 8.140557 10.438751 8.973583 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898482 4.857326 1.774752 38 H 8.563017 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823683 4.719348 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216321 5.924738 44 H 11.079105 6.855832 4.775705 5.182992 7.043040 45 H 4.584757 6.848549 5.916265 7.000645 6.630342 46 H 4.602418 5.546947 4.307097 5.827718 3.809071 47 H 2.670549 8.961737 7.668970 9.029386 8.124998 48 H 2.672844 8.031247 6.531330 8.177529 6.058467 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239775 4.198413 43 H 6.851318 5.681492 6.554662 8.256401 9.349850 44 H 7.084249 8.241198 3.660989 4.503364 6.693394 45 H 7.965634 6.714206 7.399036 9.219554 11.192504 46 H 5.501230 4.985451 4.180640 5.836433 9.387942 47 H 9.694043 8.522950 8.729785 10.630682 13.272386 48 H 7.810849 7.253000 6.257832 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300131 2.293883 10.228311 0.000000 46 H 8.327660 7.851334 4.769596 7.336166 4.296035 47 H 13.103419 11.190458 4.728488 11.396061 2.463270 48 H 10.347336 10.043498 6.330151 8.910775 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837241280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293632364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2272 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3364 449. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000573 -0.000000338 2 9 0.000000095 -0.000000035 0.000000166 3 9 -0.000000237 0.000000867 0.000000494 4 8 -0.000000091 0.000000286 0.000000151 5 7 0.000000161 0.000000065 0.000000661 6 7 -0.000000161 -0.000000229 -0.000000335 7 7 0.000000255 0.000000202 0.000000672 8 7 0.000000365 0.000000136 0.000001100 9 7 -0.000000147 -0.000000467 -0.000000576 10 6 -0.000000060 0.000000143 0.000000101 11 6 -0.000000104 -0.000000009 -0.000000212 12 6 0.000000169 -0.000000112 0.000000266 13 6 -0.000000092 0.000000337 0.000000200 14 6 -0.000000296 0.000000249 -0.000000402 15 6 0.000000089 -0.000000185 -0.000000387 16 6 0.000000050 0.000000256 0.000000202 17 6 -0.000000150 0.000000619 0.000000338 18 6 -0.000000058 -0.000000448 -0.000000493 19 6 -0.000000063 0.000000407 0.000000353 20 6 -0.000000197 0.000000814 0.000000373 21 6 0.000000374 0.000000014 0.000000759 22 6 0.000000126 -0.000000702 -0.000000364 23 6 -0.000000150 0.000000699 0.000000412 24 6 0.000000079 -0.000000456 -0.000000414 25 6 0.000000301 0.000000323 0.000000925 26 6 0.000000114 -0.000000687 -0.000000575 27 6 -0.000000129 -0.000000204 -0.000000424 28 6 0.000000012 -0.000000693 -0.000000620 29 6 -0.000000062 -0.000000195 -0.000000448 30 6 -0.000000043 -0.000000459 -0.000000505 31 6 0.000000103 -0.000000380 -0.000000660 32 1 -0.000000064 -0.000000082 -0.000000222 33 1 0.000000225 -0.000000197 0.000000241 34 1 0.000000239 -0.000000231 0.000000243 35 1 -0.000000345 0.000000303 -0.000000371 36 1 -0.000000343 0.000000400 -0.000000323 37 1 -0.000000353 0.000000140 -0.000000622 38 1 -0.000000001 0.000000318 0.000000327 39 1 -0.000000240 0.000000701 0.000000276 40 1 -0.000000008 0.000000327 0.000000357 41 1 -0.000000313 0.000001031 0.000000445 42 1 0.000000418 -0.000000096 0.000000709 43 1 0.000000224 -0.000000894 -0.000000505 44 1 0.000000274 0.000000478 0.000001093 45 1 0.000000122 -0.000000880 -0.000000683 46 1 -0.000000140 -0.000000021 -0.000000287 47 1 0.000000103 -0.000000875 -0.000000732 48 1 -0.000000162 -0.000000003 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001100 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.05D-11 DEPred=-3.36D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.29332731D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.574128D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621703 2 9 0 -3.554166 -0.958776 1.771964 3 9 0 -6.963782 -0.889613 -1.441937 4 8 0 -0.771346 0.245921 -1.229449 5 7 0 -2.101971 1.983026 0.745710 6 7 0 1.547139 -1.082995 0.259973 7 7 0 -1.827012 2.687798 -0.372868 8 7 0 -3.686373 3.488526 0.624298 9 7 0 8.584638 0.992314 -1.721476 10 6 0 -1.491789 -0.228670 -0.118116 11 6 0 -0.879068 -1.600216 0.290943 12 6 0 -1.349062 0.787609 1.042884 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803571 -2.548620 -0.906794 15 6 0 0.480110 -1.430932 0.907695 16 6 0 -3.931950 -0.771251 0.483794 17 6 0 -3.423572 -0.236786 -1.772293 18 6 0 2.643292 -0.980271 1.083769 19 6 0 -5.275576 -0.934683 0.187749 20 6 0 -4.761708 -0.391400 -2.121650 21 6 0 -3.218928 2.462670 1.314824 22 6 0 2.395877 -1.261429 2.404870 23 6 0 -5.668768 -0.737678 -1.129740 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805271 3.579437 -0.398365 26 6 0 5.127238 -0.656729 1.224545 27 6 0 3.959582 -0.086141 -0.813467 28 6 0 6.326035 -0.253735 0.657983 29 6 0 5.153751 0.318083 -1.390308 30 6 0 6.345018 0.238209 -0.655522 31 6 0 7.579643 0.653807 -1.243931 32 1 0 -1.545338 -2.022944 1.050764 33 1 0 -0.293429 1.048734 1.149664 34 1 0 -1.717347 0.385031 1.985324 35 1 0 -0.124128 -2.144595 -1.658521 36 1 0 -1.791733 -2.677196 -1.356499 37 1 0 -0.434533 -3.527910 -0.590892 38 1 0 -0.965737 1.199990 -1.302735 39 1 0 -2.690565 0.027785 -2.526458 40 1 0 -5.988686 -1.203352 0.958379 41 1 0 -5.104447 -0.247451 -3.140513 42 1 0 -3.640792 2.041819 2.216536 43 1 0 3.077524 -1.238512 3.243618 44 1 0 -2.874539 4.321621 -1.181311 45 1 0 5.129656 -1.051896 2.235744 46 1 0 3.029807 -0.028424 -1.369676 47 1 0 7.251784 -0.321581 1.220406 48 1 0 5.173447 0.698047 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561876 4.266598 6.299273 0.000000 5 N 4.998682 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681571 3.059374 4.790870 7 N 5.881574 4.569559 6.350369 2.794802 1.350379 8 N 7.089611 4.594901 5.846267 4.737958 2.188973 9 N 9.349292 12.781293 15.664391 9.398598 11.012363 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595793 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422605 2.827448 14 C 3.952138 4.155613 6.402100 2.813291 4.995241 15 C 1.751119 4.152744 7.824662 2.990880 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302822 5.604725 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875428 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050909 5.788777 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554351 25 C 7.021848 5.085917 6.193114 3.992478 2.086161 26 C 4.709569 8.703889 12.383745 6.452144 7.710970 27 C 4.964234 7.993896 10.970890 4.760777 6.592034 28 C 6.083332 9.967769 13.469716 7.361038 8.720211 29 C 6.283836 9.351907 12.177677 5.927720 7.744683 30 C 6.763166 10.262519 13.379633 7.139474 8.738390 31 C 8.188651 11.647221 14.626434 8.360957 9.972921 32 H 2.800027 2.384948 6.071041 3.308501 4.055946 33 H 3.263169 3.879403 7.413987 2.555992 2.075309 34 H 3.271463 2.285879 6.394991 3.353958 2.058681 35 H 4.393232 4.993952 6.957209 2.513476 5.170053 36 H 4.824480 3.980757 5.472919 3.098701 5.121837 37 H 3.893432 4.681416 7.093376 3.842265 5.910776 38 H 5.155361 4.562238 6.353138 0.976425 2.469879 39 H 6.418758 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761687 3.034586 5.746301 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084872 6.591284 44 H 7.968114 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696697 12.641318 6.965179 7.982943 46 H 4.883533 7.354194 10.030887 3.813620 5.903892 47 H 6.790836 10.838764 14.473874 8.408000 9.645169 48 H 7.106844 9.817267 12.278601 6.077108 8.032526 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599963 10.634654 12.740151 0.000000 10 C 3.179293 2.946703 4.380060 10.275989 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535547 2.417335 3.596275 10.313195 1.549554 13 C 4.624163 3.312939 4.119680 11.709763 1.531703 14 C 3.005867 5.362143 6.863084 10.066796 2.545156 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492512 4.138799 4.269163 12.831148 2.571201 17 C 5.436372 3.613943 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032818 4.720267 14.123173 3.861225 20 C 6.778790 4.599146 4.873439 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276206 3.504232 22 C 2.313607 6.414438 7.919993 7.772184 4.748263 23 C 7.356621 5.202483 4.986717 14.370199 4.327774 24 C 2.446590 6.672725 8.631301 5.392572 5.466036 25 C 6.412110 1.323882 1.352939 11.754738 4.038002 26 C 3.732186 7.880304 9.758237 4.832391 6.767385 27 C 2.822388 6.432226 8.561895 4.835151 5.497388 28 C 4.866614 8.728542 10.688965 3.509380 7.856292 29 C 4.206435 7.441894 9.605111 3.512157 6.788271 30 C 5.059975 8.535950 10.622208 2.592457 7.869074 31 C 6.455177 9.663386 11.766437 1.163035 9.183524 32 H 3.327501 4.929214 5.928086 10.926733 2.142094 33 H 2.953559 2.712289 4.211967 9.330954 2.162198 34 H 3.973513 3.297852 3.919329 10.965403 2.202718 35 H 2.756945 5.282493 7.045062 9.256715 2.813202 36 H 4.037639 5.454534 6.747544 11.012157 2.760224 37 H 3.260154 6.373504 7.828252 10.151655 3.496611 38 H 3.737462 1.954487 4.043849 9.561806 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569076 5.850880 5.236981 14.979464 4.725561 41 H 7.516983 5.197800 5.490197 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886836 3.901786 43 H 3.356844 7.249093 8.657716 7.743193 5.761915 44 H 7.130106 2.102444 2.147869 11.945242 4.873144 45 H 4.091340 8.317776 10.046619 5.636957 7.075443 46 H 2.442577 5.653333 7.839129 5.658782 4.695885 47 H 5.834823 9.696361 11.598084 3.486759 8.845922 48 H 4.840881 7.556626 9.770926 3.491782 7.107914 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151219 6.637889 8.276401 6.579996 4.721820 27 C 5.188900 5.691325 6.947885 5.362848 4.108234 28 C 7.339022 7.754976 9.366533 7.651556 5.968499 29 C 6.549915 6.958984 8.211053 6.628835 5.493887 30 C 7.514187 7.898435 9.341688 7.676709 6.294983 31 C 8.887421 9.217874 10.634234 8.980394 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700777 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831398 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339374 6.839625 8.562703 6.878874 4.850325 46 H 4.528520 5.065654 6.081797 4.610904 3.695187 47 H 8.283089 8.673890 10.361678 8.624002 6.869062 48 H 7.013772 7.379143 8.447632 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.106000 6.802415 4.128210 4.726018 22 C 6.631154 7.236337 1.373161 7.992096 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026739 7.446678 2.476205 9.327948 8.824140 28 C 10.272508 10.047953 3.777796 11.631088 11.431682 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389086 9.843686 4.267622 11.710038 11.220753 31 C 11.727429 11.051836 5.697013 13.031872 12.416594 32 H 2.753925 3.832463 4.316582 3.980426 4.803248 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825059 37 H 4.581053 4.600170 4.332201 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316704 4.598911 7.064411 3.955763 5.098712 43 H 7.547694 8.272066 2.218151 8.899716 9.537152 44 H 5.461505 4.629230 7.980420 5.938690 5.163159 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216982 11.087230 4.657331 12.584794 12.469892 48 H 9.665551 8.670946 4.626316 10.889436 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807850 2.538196 9.735807 0.000000 25 C 2.086456 7.638328 5.231827 7.962368 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138033 27 C 7.909302 3.766187 9.655551 1.402996 7.705324 28 C 9.945683 4.417375 12.136946 2.424393 9.959409 29 C 9.056420 4.950162 10.877015 2.424381 8.658315 30 C 10.014966 5.216380 12.062682 2.800119 9.744625 31 C 11.244036 6.622183 13.321775 4.229539 10.822234 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760952 6.105836 4.568853 3.887185 34 H 2.649698 4.450333 5.155369 5.915381 4.131559 35 H 6.296464 4.862258 5.744742 4.853030 6.445236 36 H 5.965826 5.804169 4.341032 6.371066 6.410207 37 H 6.875439 4.703483 5.955919 5.380499 7.494788 38 H 3.677342 5.577219 5.089498 5.509244 3.140627 39 H 4.578568 7.200831 3.377343 7.303192 4.142001 40 H 4.608506 8.508620 2.163202 9.947131 5.903385 41 H 5.545266 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883916 4.799568 8.189710 3.146438 43 H 7.554092 1.081048 9.791565 2.946811 8.431130 44 H 3.131292 8.473985 5.779869 8.548413 1.081036 45 H 9.104895 2.747008 11.315087 2.163252 9.557763 46 H 7.242843 4.021115 8.730741 2.146168 6.928798 47 H 10.834979 5.085872 13.139140 3.409993 10.907920 48 H 9.348618 5.891266 11.011173 3.410030 8.717588 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683119 4.819744 6.764279 6.054509 6.927093 34 H 6.965084 6.346870 8.177155 7.655806 8.485125 35 H 6.172735 4.650596 7.109581 5.830328 6.966606 36 H 7.656125 6.331357 8.708012 7.563901 8.671659 37 H 6.517115 5.586015 7.614801 6.830787 7.755652 38 H 6.852656 5.113931 7.689452 6.183330 7.402097 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132538 10.166398 12.354932 11.488472 12.522101 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227381 8.454278 10.345835 9.660465 10.546000 43 H 2.935380 4.308819 4.267097 5.311024 5.297217 44 H 9.726281 8.140570 10.438747 8.973597 10.097075 45 H 1.085673 3.405795 2.134881 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238357 3.318473 0.000000 34 H 9.845525 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255810 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063125 2.488744 4.898482 4.857325 1.774752 38 H 8.563019 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279434 4.505827 4.629358 3.472628 40 H 13.870788 4.519249 6.127351 4.671392 6.490543 41 H 12.856727 5.778100 6.575076 6.176300 5.531639 42 H 11.823687 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580334 5.216320 5.924738 44 H 11.079111 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848551 5.916254 7.000637 6.630349 46 H 4.602419 5.546944 4.307115 5.827731 3.809057 47 H 2.670549 8.961739 7.668963 9.029381 8.125003 48 H 2.672845 8.031245 6.531344 8.177540 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634551 2.417974 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499985 5.239776 4.198415 43 H 6.851318 5.681492 6.554661 8.256400 9.349851 44 H 7.084250 8.241199 3.660990 4.503365 6.693393 45 H 7.965641 6.714217 7.399030 9.219552 11.192503 46 H 5.501220 4.985435 4.180652 5.836434 9.387945 47 H 9.694048 8.522958 8.729780 10.630680 13.272385 48 H 7.810840 7.252988 6.257842 7.893431 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425161 7.546605 0.000000 44 H 5.448613 4.162932 9.269419 0.000000 45 H 11.588276 9.300118 2.293879 10.228298 0.000000 46 H 8.327660 7.851351 4.769599 7.336189 4.296035 47 H 13.103417 11.190449 4.728487 11.396051 2.463270 48 H 10.347335 10.043514 6.330155 8.910797 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836224940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292616107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2411 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3436 455. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000000559 -0.000000375 2 9 0.000000104 -0.000000036 0.000000179 3 9 -0.000000212 0.000000868 0.000000497 4 8 -0.000000092 0.000000316 0.000000129 5 7 0.000000263 0.000000066 0.000000543 6 7 -0.000000037 -0.000000215 -0.000000326 7 7 0.000000192 0.000000215 0.000000757 8 7 0.000000304 0.000000249 0.000001060 9 7 -0.000000080 -0.000000449 -0.000000617 10 6 -0.000000053 0.000000174 0.000000128 11 6 -0.000000080 -0.000000024 -0.000000216 12 6 0.000000159 -0.000000084 0.000000277 13 6 -0.000000065 0.000000329 0.000000236 14 6 -0.000000313 0.000000248 -0.000000389 15 6 -0.000000066 -0.000000221 -0.000000307 16 6 0.000000010 0.000000246 0.000000216 17 6 -0.000000170 0.000000621 0.000000290 18 6 0.000000083 -0.000000442 -0.000000382 19 6 -0.000000080 0.000000412 0.000000316 20 6 -0.000000225 0.000000806 0.000000375 21 6 0.000000398 -0.000000037 0.000000772 22 6 0.000000128 -0.000000669 -0.000000496 23 6 -0.000000144 0.000000698 0.000000443 24 6 0.000000019 -0.000000456 -0.000000465 25 6 0.000000375 0.000000235 0.000000898 26 6 -0.000000010 -0.000000710 -0.000000618 27 6 -0.000000086 -0.000000211 -0.000000309 28 6 0.000000033 -0.000000748 -0.000000529 29 6 -0.000000223 -0.000000188 -0.000000476 30 6 -0.000000103 -0.000000470 -0.000000519 31 6 0.000000151 -0.000000352 -0.000000663 32 1 -0.000000070 -0.000000086 -0.000000220 33 1 0.000000203 -0.000000206 0.000000234 34 1 0.000000240 -0.000000234 0.000000249 35 1 -0.000000331 0.000000313 -0.000000387 36 1 -0.000000353 0.000000396 -0.000000331 37 1 -0.000000348 0.000000133 -0.000000622 38 1 0.000000005 0.000000307 0.000000329 39 1 -0.000000231 0.000000704 0.000000266 40 1 0.000000003 0.000000331 0.000000354 41 1 -0.000000307 0.000001030 0.000000447 42 1 0.000000386 -0.000000115 0.000000760 43 1 0.000000203 -0.000000892 -0.000000540 44 1 0.000000259 0.000000475 0.000001107 45 1 0.000000144 -0.000000902 -0.000000686 46 1 -0.000000111 0.000000004 -0.000000286 47 1 0.000000141 -0.000000890 -0.000000736 48 1 -0.000000141 0.000000023 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000031 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 Trust test= 0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.65935094D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 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0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95721 D90 0.18733 0.00000 0.00000 0.00005 0.00005 0.18738 D91 0.20192 0.00000 0.00000 0.00005 0.00005 0.20197 D92 -2.93668 0.00000 0.00000 0.00005 0.00005 -2.93663 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.039389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671828 2.621709 2 9 0 -3.554165 -0.958765 1.771969 3 9 0 -6.963782 -0.889621 -1.441932 4 8 0 -0.771347 0.245915 -1.229451 5 7 0 -2.101970 1.983030 0.745699 6 7 0 1.547139 -1.082995 0.259976 7 7 0 -1.827010 2.687796 -0.372882 8 7 0 -3.686374 3.488527 0.624275 9 7 0 8.584637 0.992324 -1.721470 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600215 0.290950 12 6 0 -1.349061 0.787615 1.042879 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803572 -2.548624 -0.906783 15 6 0 0.480110 -1.430929 0.907700 16 6 0 -3.931949 -0.771248 0.483798 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934682 0.187754 20 6 0 -4.761709 -0.391412 -2.121648 21 6 0 -3.218929 2.462675 1.314808 22 6 0 2.395879 -1.261423 2.404873 23 6 0 -5.668769 -0.737684 -1.129736 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805270 3.579434 -0.398386 26 6 0 5.127246 -0.656781 1.224528 27 6 0 3.959574 -0.086089 -0.813447 28 6 0 6.326043 -0.253784 0.657967 29 6 0 5.153743 0.318137 -1.390286 30 6 0 6.345017 0.238213 -0.655518 31 6 0 7.579642 0.653815 -1.243926 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293428 1.048740 1.149657 34 1 0 -1.717346 0.385041 1.985321 35 1 0 -0.124130 -2.144602 -1.658512 36 1 0 -1.791735 -2.677204 -1.356487 37 1 0 -0.434533 -3.527913 -0.590877 38 1 0 -0.965736 1.199984 -1.302742 39 1 0 -2.690566 0.027771 -2.526459 40 1 0 -5.988685 -1.203346 0.958387 41 1 0 -5.104448 -0.247469 -3.140512 42 1 0 -3.640795 2.041827 2.216521 43 1 0 3.077527 -1.238500 3.243620 44 1 0 -2.874538 4.321613 -1.181336 45 1 0 5.129669 -1.051993 2.235709 46 1 0 3.029793 -0.028335 -1.369643 47 1 0 7.251798 -0.321671 1.220375 48 1 0 5.173433 0.698142 -2.406806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437479 6.055994 2.947770 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790870 7 N 5.881576 4.569558 6.350371 2.794802 1.350379 8 N 7.089614 4.594898 5.846263 4.737955 2.188973 9 N 9.349290 12.781291 15.664393 9.398598 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827447 14 C 3.952138 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990880 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302823 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468087 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050911 5.788781 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599004 11.068320 5.074721 6.554351 25 C 7.021851 5.085915 6.193114 3.992476 2.086161 26 C 4.709569 8.703895 12.383746 6.452152 7.710995 27 C 4.964232 7.993887 10.970887 4.760767 6.592003 28 C 6.083331 9.967774 13.469718 7.361044 8.720231 29 C 6.283834 9.351899 12.177675 5.927712 7.744654 30 C 6.763164 10.262517 13.379633 7.139474 8.738386 31 C 8.188650 11.647219 14.626435 8.360957 9.972915 32 H 2.800027 2.384948 6.071040 3.308502 4.055946 33 H 3.263172 3.879402 7.413987 2.555991 2.075308 34 H 3.271466 2.285879 6.394992 3.353958 2.058681 35 H 4.393232 4.993952 6.957206 2.513475 5.170051 36 H 4.824479 3.980757 5.472917 3.098702 5.121836 37 H 3.893431 4.681418 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034581 5.746295 4.830502 2.129496 43 H 2.451893 6.798776 11.086208 6.084873 6.591286 44 H 7.968117 6.088210 6.629238 4.586616 3.127186 45 H 4.444326 8.696708 12.641319 6.965190 7.982987 46 H 4.883530 7.354178 10.030882 3.813598 5.903834 47 H 6.790836 10.838772 14.473878 8.408011 9.645202 48 H 7.106841 9.817254 12.278598 6.077095 8.032479 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634646 12.740144 0.000000 10 C 3.179293 2.946703 4.380058 10.275988 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535547 2.417334 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119676 11.709763 1.531702 14 C 3.005867 5.362142 6.863081 10.066802 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269160 12.831147 2.571201 17 C 5.436372 3.613945 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860035 4.371308 19 C 6.824709 5.032819 4.720263 14.123172 3.861224 20 C 6.778789 4.599148 4.873435 13.423853 3.838359 21 C 6.033228 2.199185 1.322011 12.276200 3.504230 22 C 2.313608 6.414440 7.919997 7.772181 4.748264 23 C 7.356620 5.202485 4.986712 14.370200 4.327774 24 C 2.446590 6.672724 8.631302 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754730 4.038000 26 C 3.732182 7.880329 9.758267 4.832391 6.767392 27 C 2.822393 6.432192 8.561860 4.835151 5.497379 28 C 4.866612 8.728562 10.688990 3.509380 7.856298 29 C 4.206439 7.441861 9.605077 3.512157 6.788263 30 C 5.059976 8.535945 10.622204 2.592457 7.869073 31 C 6.455179 9.663379 11.766431 1.163035 9.183523 32 H 3.327501 4.929215 5.928085 10.926735 2.142094 33 H 2.953559 2.712288 4.211968 9.330948 2.162198 34 H 3.973513 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282491 7.045058 9.256722 2.813202 36 H 4.037639 5.454534 6.747541 11.012163 2.760225 37 H 3.260153 6.373504 7.828250 10.151661 3.496611 38 H 3.737462 1.954486 4.043846 9.561804 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850881 5.236978 14.979463 4.725561 41 H 7.516982 5.197803 5.490193 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886831 3.901784 43 H 3.356844 7.249094 8.657720 7.743187 5.761916 44 H 7.130105 2.102444 2.147869 11.945233 4.873142 45 H 4.091333 8.317821 10.046673 5.636958 7.075454 46 H 2.442587 5.653267 7.839064 5.658782 4.695866 47 H 5.834819 9.696396 11.598127 3.486759 8.845932 48 H 4.840887 7.556571 9.770869 3.491782 7.107902 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480866 6.144154 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919870 5.476766 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637908 8.276405 6.579982 4.721817 27 C 5.188904 5.691301 6.947879 5.362868 4.108237 28 C 7.339019 7.754990 9.366537 7.651545 5.968497 29 C 6.549919 6.958962 8.211048 6.628853 5.493889 30 C 7.514188 7.898432 9.341687 7.676713 6.294983 31 C 8.887423 9.217869 10.634234 8.980399 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235150 5.545710 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839659 8.562710 6.878845 4.850319 46 H 4.528529 5.065609 6.081785 4.610942 3.695192 47 H 8.283084 8.673914 10.361685 8.623984 6.869059 48 H 7.013779 7.379109 8.447623 6.965354 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105997 6.802418 4.128206 4.726015 22 C 6.631155 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579966 4.102868 7.257722 5.179113 4.750253 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026732 7.446674 2.476205 9.327943 8.824137 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340704 8.603733 3.756219 10.622169 9.967674 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051837 5.697013 13.031871 12.416596 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448029 5.721976 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579856 3.813003 4.066254 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190252 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955756 5.098707 43 H 7.547695 8.272066 2.218150 8.899717 9.537152 44 H 5.461504 4.629229 7.980422 5.938689 5.163159 45 H 9.233684 9.480852 2.741199 10.605517 10.828771 46 H 7.242446 6.469275 2.659850 8.498595 7.836124 47 H 11.216990 11.087235 4.657331 12.584800 12.469896 48 H 9.665541 8.670941 4.626316 10.889428 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807851 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962368 0.000000 26 C 8.910543 3.036309 11.050024 1.402751 9.138062 27 C 7.909271 3.766183 9.655548 1.402996 7.705288 28 C 9.945706 4.417375 12.136949 2.424392 9.959433 29 C 9.056390 4.950157 10.877012 2.424381 8.658280 30 C 10.014962 5.216377 12.062682 2.800118 9.744620 31 C 11.244031 6.622180 13.321775 4.229539 10.822227 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568853 3.887184 34 H 2.649698 4.450336 5.155370 5.915381 4.131559 35 H 6.296460 4.862258 5.744740 4.853031 6.445232 36 H 5.965824 5.804169 4.341030 6.371067 6.410205 37 H 6.875437 4.703481 5.955919 5.380499 7.494787 38 H 3.677340 5.577221 5.089499 5.509245 3.140625 39 H 4.578565 7.200832 3.377343 7.303193 4.142000 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382659 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189712 3.146438 43 H 7.554096 1.081048 9.791565 2.946808 8.431133 44 H 3.131292 8.473988 5.779868 8.548413 1.081036 45 H 9.104945 2.747013 11.315090 2.163251 9.557815 46 H 7.242785 4.021110 8.730734 2.146168 6.928730 47 H 10.835017 5.085874 13.139144 3.409993 10.907961 48 H 9.348568 5.891261 11.011169 3.410030 8.717528 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683142 4.819714 6.764297 6.054483 6.927089 34 H 6.965101 6.346849 8.177167 7.655786 8.485121 35 H 6.172721 4.650619 7.109571 5.830349 6.966611 36 H 7.656111 6.331376 8.708002 7.563919 8.671663 37 H 6.517092 5.586042 7.614783 6.830812 7.755655 38 H 6.852671 5.113910 7.689464 6.183312 7.402095 39 H 8.698086 6.868169 9.566560 7.931480 9.229651 40 H 11.132541 10.166392 12.354936 11.488467 12.522100 41 H 11.131426 9.359368 12.045106 10.421788 11.726096 42 H 9.227408 8.454250 10.345857 9.660438 10.545997 43 H 2.935383 4.308810 4.267097 5.311015 5.297211 44 H 9.726311 8.140532 10.438772 8.973560 10.097070 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238352 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063130 2.488744 4.898482 4.857327 1.774752 38 H 8.563017 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870787 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823683 4.719346 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580337 5.216321 5.924739 44 H 11.079104 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848542 5.916296 7.000669 6.630321 46 H 4.602419 5.546953 4.307059 5.827692 3.809103 47 H 2.670549 8.961734 7.668993 9.029403 8.124985 48 H 2.672845 8.031252 6.531302 8.177508 6.058491 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499983 5.239773 4.198409 43 H 6.851318 5.681492 6.554661 8.256401 9.349852 44 H 7.084249 8.241197 3.660988 4.503364 6.693392 45 H 7.965614 6.714173 7.399054 9.219555 11.192508 46 H 5.501255 4.985487 4.180610 5.836427 9.387935 47 H 9.694031 8.522928 8.729800 10.630685 13.272391 48 H 7.810870 7.253029 6.257811 7.893427 11.812411 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425161 7.546610 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588276 9.300167 2.293895 10.228350 0.000000 46 H 8.327657 7.851298 4.769588 7.336118 4.296035 47 H 13.103421 11.190487 4.728491 11.396094 2.463271 48 H 10.347335 10.043468 6.330143 8.910732 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838218057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294608870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3333 2806. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2238 2155. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000093 -0.000000595 -0.000000422 2 9 0.000000084 -0.000000041 0.000000145 3 9 -0.000000165 0.000000878 0.000000518 4 8 -0.000000059 0.000000269 0.000000119 5 7 0.000000347 -0.000000012 0.000000532 6 7 0.000000025 -0.000000133 -0.000000331 7 7 0.000000139 0.000000242 0.000000686 8 7 0.000000377 0.000000228 0.000000918 9 7 0.000000029 -0.000000372 -0.000000639 10 6 0.000000040 0.000000106 0.000000120 11 6 -0.000000129 0.000000091 -0.000000203 12 6 0.000000195 -0.000000078 0.000000319 13 6 -0.000000051 0.000000343 0.000000192 14 6 -0.000000267 0.000000188 -0.000000407 15 6 -0.000000116 -0.000000297 -0.000000240 16 6 -0.000000095 0.000000215 0.000000304 17 6 -0.000000204 0.000000634 0.000000255 18 6 0.000000112 -0.000000450 -0.000000417 19 6 -0.000000010 0.000000420 0.000000343 20 6 -0.000000258 0.000000801 0.000000417 21 6 0.000000344 0.000000023 0.000000833 22 6 0.000000144 -0.000000660 -0.000000519 23 6 -0.000000179 0.000000693 0.000000370 24 6 -0.000000078 -0.000000436 -0.000000539 25 6 0.000000275 0.000000348 0.000001016 26 6 0.000000008 -0.000000695 -0.000000604 27 6 -0.000000027 -0.000000234 -0.000000350 28 6 0.000000102 -0.000000667 -0.000000626 29 6 -0.000000110 -0.000000220 -0.000000373 30 6 -0.000000015 -0.000000392 -0.000000598 31 6 -0.000000212 -0.000000556 -0.000000541 32 1 -0.000000057 -0.000000060 -0.000000239 33 1 0.000000211 -0.000000220 0.000000242 34 1 0.000000228 -0.000000255 0.000000248 35 1 -0.000000329 0.000000320 -0.000000388 36 1 -0.000000359 0.000000410 -0.000000323 37 1 -0.000000360 0.000000143 -0.000000606 38 1 -0.000000029 0.000000322 0.000000341 39 1 -0.000000206 0.000000703 0.000000273 40 1 -0.000000004 0.000000330 0.000000339 41 1 -0.000000307 0.000001031 0.000000453 42 1 0.000000380 -0.000000127 0.000000780 43 1 0.000000198 -0.000000903 -0.000000511 44 1 0.000000288 0.000000446 0.000001116 45 1 0.000000142 -0.000000865 -0.000000666 46 1 -0.000000094 -0.000000028 -0.000000266 47 1 0.000000105 -0.000000866 -0.000000741 48 1 -0.000000147 -0.000000023 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.23D-11 DEPred=-1.04D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.04599663D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.445118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671838 2.621704 2 9 0 -3.554165 -0.958774 1.771966 3 9 0 -6.963783 -0.889614 -1.441934 4 8 0 -0.771347 0.245919 -1.229450 5 7 0 -2.101969 1.983027 0.745707 6 7 0 1.547139 -1.082995 0.259974 7 7 0 -1.827009 2.687797 -0.372872 8 7 0 -3.686371 3.488527 0.624291 9 7 0 8.584637 0.992320 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548622 -0.906792 15 6 0 0.480110 -1.430933 0.907696 16 6 0 -3.931949 -0.771251 0.483796 17 6 0 -3.423573 -0.236788 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934682 0.187751 20 6 0 -4.761710 -0.391402 -2.121649 21 6 0 -3.218926 2.462672 1.314819 22 6 0 2.395878 -1.261430 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805268 3.579437 -0.398371 26 6 0 5.127239 -0.656740 1.224542 27 6 0 3.959580 -0.086128 -0.813462 28 6 0 6.326036 -0.253744 0.657980 29 6 0 5.153748 0.318096 -1.390302 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579642 0.653812 -1.243929 32 1 0 -1.545338 -2.022943 1.050765 33 1 0 -0.293427 1.048734 1.149662 34 1 0 -1.717346 0.385033 1.985323 35 1 0 -0.124129 -2.144598 -1.658519 36 1 0 -1.791734 -2.677199 -1.356497 37 1 0 -0.434534 -3.527912 -0.590889 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027782 -2.526458 40 1 0 -5.988685 -1.203350 0.958383 41 1 0 -5.104449 -0.247455 -3.140511 42 1 0 -3.640791 2.041822 2.216531 43 1 0 3.077525 -1.238513 3.243618 44 1 0 -2.874535 4.321619 -1.181318 45 1 0 5.129659 -1.051917 2.235736 46 1 0 3.029803 -0.028403 -1.369668 47 1 0 7.251786 -0.321600 1.220399 48 1 0 5.173443 0.698070 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790868 7 N 5.881576 4.569560 6.350370 2.794802 1.350379 8 N 7.089613 4.594901 5.846266 4.737956 2.188973 9 N 9.349292 12.781291 15.664392 9.398597 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468091 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021850 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452146 7.710973 27 C 4.964234 7.993892 10.970889 4.760774 6.592024 28 C 6.083332 9.967769 13.469716 7.361039 8.720213 29 C 6.283835 9.351903 12.177676 5.927717 7.744673 30 C 6.763165 10.262517 13.379633 7.139473 8.738385 31 C 8.188651 11.647219 14.626434 8.360957 9.972916 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513476 5.170052 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034586 5.746298 4.830504 2.129496 43 H 2.451893 6.798774 11.086207 6.084874 6.591285 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965182 7.982951 46 H 4.883532 7.354189 10.030886 3.813614 5.903876 47 H 6.790837 10.838764 14.473875 8.408002 9.645174 48 H 7.106843 9.817262 12.278600 6.077104 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179293 2.946703 4.380060 10.275988 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313191 1.549554 13 C 4.624163 3.312940 4.119679 11.709762 1.531703 14 C 3.005868 5.362143 6.863083 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138800 4.269163 12.831146 2.571201 17 C 5.436373 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123172 3.861225 20 C 6.778790 4.599147 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276200 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356621 5.202485 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754731 4.038001 26 C 3.732185 7.880307 9.758241 4.832391 6.767386 27 C 2.822389 6.432215 8.561884 4.835151 5.497385 28 C 4.866613 8.728543 10.688967 3.509380 7.856293 29 C 4.206436 7.441883 9.605099 3.512157 6.788267 30 C 5.059975 8.535945 10.622203 2.592457 7.869072 31 C 6.455178 9.663380 11.766431 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330949 2.162198 34 H 3.973512 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045061 9.256717 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760225 37 H 3.260155 6.373504 7.828251 10.151658 3.496611 38 H 3.737462 1.954486 4.043847 9.561804 1.929021 39 H 5.191934 3.529780 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236982 14.979463 4.725561 41 H 7.516984 5.197801 5.490195 13.818168 4.710258 42 H 6.364528 3.226779 2.151805 12.886831 3.901785 43 H 3.356844 7.249094 8.657717 7.743192 5.761915 44 H 7.130104 2.102444 2.147869 11.945234 4.873143 45 H 4.091339 8.317784 10.046630 5.636957 7.075445 46 H 2.442579 5.653315 7.839111 5.658782 4.695879 47 H 5.834822 9.696366 11.598090 3.486759 8.845924 48 H 4.840882 7.556609 9.770909 3.491782 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476764 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637892 8.276401 6.579994 4.721819 27 C 5.188901 5.691317 6.947883 5.362853 4.108235 28 C 7.339021 7.754977 9.366533 7.651554 5.968499 29 C 6.549915 6.958976 8.211051 6.628840 5.493887 30 C 7.514187 7.898432 9.341687 7.676711 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979217 45 H 6.339373 6.839632 8.562704 6.878868 4.850324 46 H 4.528521 5.065641 6.081794 4.610913 3.695188 47 H 8.283088 8.673893 10.361679 8.623999 6.869061 48 H 7.013773 7.379133 8.447629 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102869 7.257719 5.179115 4.750254 26 C 9.090144 9.070489 2.508881 10.458048 10.443118 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389085 9.843686 4.267621 11.710037 11.220753 31 C 11.727428 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190253 3.825059 37 H 4.581053 4.600170 4.332201 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598908 7.064411 3.955761 5.098709 43 H 7.547694 8.272066 2.218150 8.899715 9.537152 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242455 6.469281 2.659850 8.498602 7.836129 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665547 8.670945 4.626316 10.889433 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638329 5.231827 7.962365 0.000000 26 C 8.910519 3.036307 11.050022 1.402751 9.138037 27 C 7.909292 3.766186 9.655550 1.402996 7.705312 28 C 9.945685 4.417375 12.136947 2.424393 9.959411 29 C 9.056410 4.950161 10.877014 2.424381 8.658303 30 C 10.014961 5.216379 12.062682 2.800119 9.744620 31 C 11.244031 6.622182 13.321775 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760953 6.105836 4.568850 3.887185 34 H 2.649698 4.450334 5.155369 5.915380 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955920 5.380500 7.494788 38 H 3.677341 5.577220 5.089499 5.509244 3.140626 39 H 4.578566 7.200832 3.377344 7.303193 4.142000 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545264 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883917 4.799565 8.189709 3.146438 43 H 7.554093 1.081048 9.791564 2.946810 8.431131 44 H 3.131292 8.473986 5.779870 8.548410 1.081036 45 H 9.104904 2.747009 11.315087 2.163252 9.557773 46 H 7.242827 4.021114 8.730739 2.146168 6.928779 47 H 10.834985 5.085873 13.139141 3.409993 10.907926 48 H 9.348602 5.891265 11.011172 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683122 4.819734 6.764281 6.054500 6.927089 34 H 6.965087 6.346863 8.177156 7.655799 8.485122 35 H 6.172732 4.650601 7.109579 5.830333 6.966608 36 H 7.656122 6.331362 8.708010 7.563905 8.671660 37 H 6.517111 5.586023 7.614798 6.830794 7.755654 38 H 6.852659 5.113925 7.689453 6.183324 7.402095 39 H 8.698084 6.868171 9.566558 7.931482 9.229651 40 H 11.132538 10.166395 12.354932 11.488470 12.522100 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227385 8.454269 10.345837 9.660456 10.545997 43 H 2.935380 4.308817 4.267097 5.311022 5.297216 44 H 9.726285 8.140558 10.438749 8.973584 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318473 0.000000 34 H 9.845522 2.588694 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898481 4.857326 1.774752 38 H 8.563017 4.032641 2.547379 3.469929 3.467151 39 H 10.368895 4.279433 4.505827 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823683 4.719348 3.650929 2.549127 6.701421 43 H 6.632347 5.176369 4.580335 5.216321 5.924738 44 H 11.079104 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848549 5.916262 7.000643 6.630344 46 H 4.602419 5.546946 4.307100 5.827720 3.809068 47 H 2.670549 8.961738 7.668968 9.029384 8.124999 48 H 2.672845 8.031247 6.531331 8.177530 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239774 4.198414 43 H 6.851318 5.681492 6.554662 8.256401 9.349850 44 H 7.084250 8.241198 3.660988 4.503364 6.693395 45 H 7.965636 6.714209 7.399035 9.219554 11.192503 46 H 5.501228 4.985448 4.180641 5.836433 9.387942 47 H 9.694045 8.522953 8.729784 10.630681 13.272386 48 H 7.810847 7.252998 6.257833 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588276 9.300128 2.293882 10.228307 0.000000 46 H 8.327660 7.851337 4.769596 7.336169 4.296035 47 H 13.103419 11.190455 4.728488 11.396057 2.463270 48 H 10.347336 10.043500 6.330152 8.910777 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837071287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293462399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 762. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000168 -0.000000555 -0.000000381 2 9 0.000000084 -0.000000027 0.000000133 3 9 -0.000000300 0.000000855 0.000000476 4 8 -0.000000133 0.000000366 0.000000143 5 7 0.000000203 0.000000195 0.000000417 6 7 -0.000000065 -0.000000221 -0.000000407 7 7 0.000000116 0.000000100 0.000000968 8 7 0.000000190 0.000000326 0.000001114 9 7 -0.000000089 -0.000000465 -0.000000613 10 6 -0.000000098 0.000000173 0.000000129 11 6 -0.000000109 -0.000000022 -0.000000214 12 6 0.000000139 0.000000024 0.000000328 13 6 -0.000000169 0.000000296 0.000000150 14 6 -0.000000329 0.000000242 -0.000000401 15 6 -0.000000035 -0.000000211 -0.000000264 16 6 0.000000155 0.000000272 0.000000163 17 6 -0.000000081 0.000000609 0.000000437 18 6 -0.000000010 -0.000000462 -0.000000328 19 6 -0.000000046 0.000000400 0.000000395 20 6 -0.000000152 0.000000824 0.000000341 21 6 0.000000600 -0.000000264 0.000000833 22 6 0.000000100 -0.000000685 -0.000000450 23 6 -0.000000143 0.000000708 0.000000416 24 6 0.000000036 -0.000000470 -0.000000428 25 6 0.000000511 0.000000223 0.000000759 26 6 0.000000191 -0.000000679 -0.000000619 27 6 -0.000000071 -0.000000158 -0.000000436 28 6 0.000000028 -0.000000689 -0.000000720 29 6 -0.000000014 -0.000000172 -0.000000411 30 6 0.000000013 -0.000000477 -0.000000488 31 6 -0.000000128 -0.000000419 -0.000000527 32 1 -0.000000049 -0.000000085 -0.000000232 33 1 0.000000163 -0.000000221 0.000000238 34 1 0.000000256 -0.000000222 0.000000213 35 1 -0.000000331 0.000000313 -0.000000385 36 1 -0.000000332 0.000000400 -0.000000324 37 1 -0.000000346 0.000000128 -0.000000622 38 1 0.000000033 0.000000262 0.000000307 39 1 -0.000000265 0.000000693 0.000000284 40 1 -0.000000026 0.000000324 0.000000366 41 1 -0.000000324 0.000001030 0.000000434 42 1 0.000000375 -0.000000086 0.000000733 43 1 0.000000203 -0.000000897 -0.000000533 44 1 0.000000236 0.000000520 0.000001081 45 1 0.000000120 -0.000000908 -0.000000690 46 1 -0.000000150 0.000000001 -0.000000289 47 1 0.000000046 -0.000000896 -0.000000764 48 1 -0.000000170 0.000000005 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000420 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 0.000000047 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.36D-11 DEPred=-6.45D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.88299209D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 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3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.449494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671826 2.621712 2 9 0 -3.554165 -0.958761 1.771971 3 9 0 -6.963782 -0.889626 -1.441930 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101969 1.983032 0.745695 6 7 0 1.547138 -1.082994 0.259978 7 7 0 -1.827008 2.687795 -0.372888 8 7 0 -3.686373 3.488529 0.624267 9 7 0 8.584636 0.992328 -1.721468 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600214 0.290953 12 6 0 -1.349061 0.787617 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906778 15 6 0 0.480110 -1.430927 0.907703 16 6 0 -3.931949 -0.771248 0.483800 17 6 0 -3.423573 -0.236800 -1.772292 18 6 0 2.643293 -0.980270 1.083772 19 6 0 -5.275576 -0.934682 0.187756 20 6 0 -4.761709 -0.391418 -2.121648 21 6 0 -3.218928 2.462678 1.314802 22 6 0 2.395880 -1.261422 2.404874 23 6 0 -5.668768 -0.737688 -1.129735 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805269 3.579433 -0.398394 26 6 0 5.127249 -0.656801 1.224521 27 6 0 3.959571 -0.086069 -0.813439 28 6 0 6.326045 -0.253803 0.657960 29 6 0 5.153739 0.318159 -1.390278 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243924 32 1 0 -1.545338 -2.022937 1.050777 33 1 0 -0.293428 1.048742 1.149655 34 1 0 -1.717346 0.385046 1.985320 35 1 0 -0.124131 -2.144605 -1.658508 36 1 0 -1.791735 -2.677206 -1.356481 37 1 0 -0.434533 -3.527914 -0.590871 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690566 0.027765 -2.526459 40 1 0 -5.988685 -1.203345 0.958389 41 1 0 -5.104447 -0.247477 -3.140512 42 1 0 -3.640795 2.041832 2.216515 43 1 0 3.077529 -1.238498 3.243620 44 1 0 -2.874535 4.321611 -1.181346 45 1 0 5.129674 -1.052030 2.235695 46 1 0 3.029787 -0.028300 -1.369629 47 1 0 7.251803 -0.321706 1.220362 48 1 0 5.173427 0.698180 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998687 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059373 4.790869 7 N 5.881578 4.569559 6.350373 2.794801 1.350378 8 N 7.089618 4.594899 5.846266 4.737954 2.188973 9 N 9.349289 12.781289 15.664392 9.398597 11.012353 10 C 3.820456 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364944 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402097 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990880 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615025 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468088 5.732491 4.168685 1.342215 22 C 1.714180 5.991262 10.126175 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554351 25 C 7.021853 5.085916 6.193117 3.992475 2.086161 26 C 4.709569 8.703898 12.383747 6.452155 7.711004 27 C 4.964231 7.993883 10.970886 4.760762 6.591991 28 C 6.083331 9.967776 13.469718 7.361047 8.720238 29 C 6.283833 9.351895 12.177673 5.927708 7.744642 30 C 6.763163 10.262516 13.379633 7.139473 8.738383 31 C 8.188649 11.647218 14.626434 8.360957 9.972912 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263175 3.879402 7.413988 2.555991 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993951 6.957205 2.513474 5.170051 36 H 4.824478 3.980757 5.472916 3.098702 5.121837 37 H 3.893430 4.681418 7.093374 3.842264 5.910776 38 H 5.155364 4.562237 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393760 42 H 5.761695 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798778 11.086208 6.084874 6.591289 44 H 7.968120 6.088211 6.629241 4.586615 3.127186 45 H 4.444326 8.696712 12.641320 6.965195 7.983005 46 H 4.883529 7.354172 10.030879 3.813589 5.903810 47 H 6.790836 10.838776 14.473879 8.408014 9.645215 48 H 7.106840 9.817249 12.278596 6.077089 8.032459 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535546 2.417334 3.596274 10.313188 1.549554 13 C 4.624162 3.312941 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831146 2.571201 17 C 5.436371 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761829 6.860034 4.371309 19 C 6.824708 5.032821 4.720265 14.123171 3.861224 20 C 6.778788 4.599150 4.873436 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276196 3.504229 22 C 2.313608 6.414442 7.920001 7.772180 4.748266 23 C 7.356619 5.202487 4.986714 14.370199 4.327774 24 C 2.446590 6.672723 8.631302 5.392571 5.466036 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732181 7.880338 9.758278 4.832391 6.767395 27 C 2.822395 6.432177 8.561846 4.835151 5.497375 28 C 4.866611 8.728569 10.688999 3.509380 7.856301 29 C 4.206441 7.441847 9.605062 3.512156 6.788259 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455178 9.663375 11.766427 1.163035 9.183522 32 H 3.327501 4.929215 5.928086 10.926735 2.142094 33 H 2.953559 2.712287 4.211968 9.330945 2.162197 34 H 3.973514 3.297852 3.919329 10.965396 2.202718 35 H 2.756945 5.282491 7.045057 9.256723 2.813201 36 H 4.037639 5.454534 6.747541 11.012165 2.760225 37 H 3.260153 6.373504 7.828250 10.151662 3.496611 38 H 3.737461 1.954485 4.043846 9.561802 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236980 14.979462 4.725561 41 H 7.516981 5.197805 5.490194 13.818169 4.710258 42 H 6.364529 3.226778 2.151805 12.886828 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130103 2.102444 2.147869 11.945228 4.873142 45 H 4.091330 8.317838 10.046694 5.636958 7.075459 46 H 2.442590 5.653240 7.839038 5.658782 4.695859 47 H 5.834817 9.696409 11.598142 3.486759 8.845935 48 H 4.840889 7.556548 9.770845 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857398 4.481198 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663321 4.366461 5.851268 4.278190 2.216631 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728290 4.801094 2.439602 4.668650 6.142818 21 C 4.798990 2.525109 3.396478 5.990203 5.385980 22 C 3.912638 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476766 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637916 8.276407 6.579975 4.721816 27 C 5.188906 5.691292 6.947876 5.362875 4.108238 28 C 7.339018 7.754996 9.366539 7.651540 5.968497 29 C 6.549921 6.958954 8.211045 6.628860 5.493890 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887422 9.217868 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741322 1.088989 2.867493 4.219674 3.047595 35 H 2.160253 4.170835 3.536666 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672215 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864005 3.700772 6.235150 5.545711 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339362 6.839672 8.562713 6.878833 4.850316 46 H 4.528532 5.065592 6.081779 4.610957 3.695194 47 H 8.283082 8.673924 10.361688 8.623976 6.869057 48 H 7.013782 7.379096 8.447619 6.965365 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802419 4.128207 4.726015 22 C 6.631156 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579967 4.102869 7.257722 5.179115 4.750254 26 C 9.090150 9.070492 2.508880 10.458053 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267620 11.710037 11.220753 31 C 11.727427 11.051836 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122446 4.470816 3.570092 5.448030 5.721977 34 H 2.914798 4.173434 4.657473 4.199276 5.170901 35 H 4.579855 3.813002 4.066253 5.604462 4.979487 36 H 3.405852 2.965025 5.338905 4.190251 3.825056 37 H 4.581053 4.600168 4.332198 5.546783 5.559257 38 H 3.984458 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064416 3.955757 5.098707 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461506 4.629230 7.980422 5.938692 5.163161 45 H 9.233688 9.480853 2.741198 10.605520 10.828771 46 H 7.242440 6.469271 2.659850 8.498590 7.836121 47 H 11.216992 11.087237 4.657330 12.584802 12.469897 48 H 9.665537 8.670938 4.626316 10.889425 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807851 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231828 7.962367 0.000000 26 C 8.910554 3.036309 11.050025 1.402751 9.138072 27 C 7.909258 3.766181 9.655546 1.402996 7.705272 28 C 9.945714 4.417375 12.136950 2.424392 9.959441 29 C 9.056378 4.950156 10.877011 2.424381 8.658265 30 C 10.014960 5.216376 12.062682 2.800118 9.744617 31 C 11.244027 6.622179 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568853 3.887184 34 H 2.649698 4.450339 5.155369 5.915382 4.131559 35 H 6.296460 4.862257 5.744739 4.853031 6.445231 36 H 5.965823 5.804168 4.341029 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380498 7.494786 38 H 3.677340 5.577222 5.089500 5.509244 3.140624 39 H 4.578565 7.200833 3.377343 7.303192 4.142000 40 H 4.608504 8.508621 2.163202 9.947130 5.903386 41 H 5.545263 9.382660 2.145225 9.744563 5.239339 42 H 1.080819 6.883925 4.799562 8.189713 3.146438 43 H 7.554099 1.081048 9.791566 2.946807 8.431135 44 H 3.131292 8.473991 5.779871 8.548412 1.081036 45 H 9.104964 2.747015 11.315091 2.163251 9.557834 46 H 7.242761 4.021108 8.730730 2.146168 6.928702 47 H 10.835032 5.085875 13.139146 3.409993 10.907976 48 H 9.348547 5.891259 11.011166 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412167 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683152 4.819702 6.764304 6.054473 6.927087 34 H 6.965109 6.346841 8.177173 7.655779 8.485120 35 H 6.172715 4.650627 7.109566 5.830357 6.966612 36 H 7.656106 6.331383 8.707998 7.563926 8.671664 37 H 6.517082 5.586053 7.614776 6.830821 7.755656 38 H 6.852676 5.113902 7.689468 6.183304 7.402094 39 H 8.698086 6.868167 9.566561 7.931479 9.229651 40 H 11.132543 10.166389 12.354937 11.488465 12.522099 41 H 11.131427 9.359367 12.045106 10.421787 11.726095 42 H 9.227419 8.454238 10.345866 9.660426 10.545996 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726321 8.140516 10.438781 8.973543 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876940 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845519 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488745 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472624 40 H 13.870786 4.519247 6.127351 4.671392 6.490541 41 H 12.856729 5.778098 6.575076 6.176301 5.531635 42 H 11.823680 4.719347 3.650929 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216325 5.924738 44 H 11.079099 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848538 5.916313 7.000683 6.630310 46 H 4.602419 5.546956 4.307038 5.827677 3.809121 47 H 2.670548 8.961732 7.669004 9.029413 8.124977 48 H 2.672844 8.031255 6.531286 8.177497 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014507 6.217107 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554663 8.256401 9.349853 44 H 7.084249 8.241197 3.660987 4.503364 6.693395 45 H 7.965603 6.714155 7.399063 9.219557 11.192511 46 H 5.501269 4.985507 4.180593 5.836423 9.387931 47 H 9.694023 8.522916 8.729808 10.630686 13.272393 48 H 7.810881 7.253045 6.257799 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300187 2.293901 10.228370 0.000000 46 H 8.327655 7.851277 4.769584 7.336089 4.296035 47 H 13.103421 11.190501 4.728493 11.396110 2.463272 48 H 10.347333 10.043449 6.330139 8.910705 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838332817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294723606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3032 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000000612 -0.000000412 2 9 0.000000096 -0.000000054 0.000000185 3 9 -0.000000075 0.000000892 0.000000544 4 8 -0.000000032 0.000000205 0.000000126 5 7 0.000000323 -0.000000120 0.000000680 6 7 -0.000000084 -0.000000146 -0.000000295 7 7 0.000000256 0.000000334 0.000000432 8 7 0.000000534 0.000000048 0.000000913 9 7 0.000000002 -0.000000379 -0.000000626 10 6 0.000000114 0.000000064 0.000000075 11 6 -0.000000128 0.000000121 -0.000000195 12 6 0.000000236 -0.000000202 0.000000289 13 6 0.000000031 0.000000394 0.000000236 14 6 -0.000000238 0.000000185 -0.000000413 15 6 0.000000011 -0.000000276 -0.000000315 16 6 -0.000000225 0.000000203 0.000000358 17 6 -0.000000282 0.000000642 0.000000143 18 6 0.000000056 -0.000000445 -0.000000562 19 6 -0.000000020 0.000000427 0.000000304 20 6 -0.000000307 0.000000787 0.000000455 21 6 0.000000118 0.000000270 0.000000813 22 6 0.000000156 -0.000000678 -0.000000410 23 6 -0.000000203 0.000000684 0.000000351 24 6 -0.000000019 -0.000000416 -0.000000541 25 6 0.000000098 0.000000447 0.000001145 26 6 -0.000000040 -0.000000718 -0.000000545 27 6 -0.000000072 -0.000000242 -0.000000381 28 6 0.000000103 -0.000000667 -0.000000598 29 6 -0.000000111 -0.000000228 -0.000000365 30 6 0.000000018 -0.000000353 -0.000000684 31 6 -0.000000156 -0.000000545 -0.000000564 32 1 -0.000000076 -0.000000054 -0.000000235 33 1 0.000000261 -0.000000201 0.000000242 34 1 0.000000209 -0.000000270 0.000000277 35 1 -0.000000340 0.000000315 -0.000000374 36 1 -0.000000367 0.000000410 -0.000000323 37 1 -0.000000369 0.000000159 -0.000000602 38 1 -0.000000060 0.000000362 0.000000373 39 1 -0.000000178 0.000000711 0.000000261 40 1 0.000000013 0.000000336 0.000000323 41 1 -0.000000297 0.000001031 0.000000467 42 1 0.000000419 -0.000000130 0.000000744 43 1 0.000000225 -0.000000900 -0.000000479 44 1 0.000000319 0.000000399 0.000001136 45 1 0.000000134 -0.000000857 -0.000000663 46 1 -0.000000090 -0.000000042 -0.000000248 47 1 0.000000147 -0.000000864 -0.000000708 48 1 -0.000000154 -0.000000029 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000051 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.36D-11 DEPred=-1.45D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.28490514D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 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-0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.707725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671843 2.621703 2 9 0 -3.554165 -0.958773 1.771966 3 9 0 -6.963783 -0.889611 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745706 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827007 2.687796 -0.372873 8 7 0 -3.686368 3.488528 0.624292 9 7 0 8.584635 0.992324 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187752 20 6 0 -4.761710 -0.391401 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395878 -1.261434 2.404870 23 6 0 -5.668770 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656735 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326034 -0.253738 0.657982 29 6 0 5.153748 0.318093 -1.390303 30 6 0 6.345015 0.238213 -0.655520 31 6 0 7.579640 0.653814 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385032 1.985322 35 1 0 -0.124129 -2.144600 -1.658520 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104449 -0.247453 -3.140511 42 1 0 -3.640789 2.041822 2.216532 43 1 0 3.077525 -1.238519 3.243617 44 1 0 -2.874533 4.321619 -1.181317 45 1 0 5.129657 -1.051908 2.235740 46 1 0 3.029804 -0.028411 -1.369670 47 1 0 7.251784 -0.321590 1.220402 48 1 0 5.173443 0.698064 -2.406836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437481 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881578 4.569560 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781289 15.664390 9.398595 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021852 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452144 7.710968 27 C 4.964234 7.993892 10.970889 4.760773 6.592024 28 C 6.083332 9.967767 13.469715 7.361037 8.720208 29 C 6.283836 9.351903 12.177675 5.927717 7.744672 30 C 6.763166 10.262516 13.379632 7.139472 8.738382 31 C 8.188651 11.647218 14.626433 8.360955 9.972912 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746299 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965180 7.982945 46 H 4.883532 7.354189 10.030886 3.813615 5.903878 47 H 6.790837 10.838762 14.473874 8.408000 9.645167 48 H 7.106843 9.817262 12.278599 6.077103 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634643 12.740139 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313187 1.549554 13 C 4.624162 3.312940 4.119679 11.709760 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858218 2.527075 16 C 5.492511 4.138800 4.269163 12.831145 2.571201 17 C 5.436372 3.613944 4.437415 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720267 14.123170 3.861225 20 C 6.778790 4.599147 4.873438 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412107 1.323881 1.352939 11.754726 4.038002 26 C 3.732186 7.880302 9.758235 4.832391 6.767384 27 C 2.822389 6.432215 8.561883 4.835151 5.497385 28 C 4.866614 8.728538 10.688961 3.509380 7.856291 29 C 4.206436 7.441882 9.605097 3.512157 6.788267 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455177 9.663376 11.766426 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953554 2.712289 4.211968 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828252 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561801 1.929021 39 H 5.191933 3.529780 4.784936 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979461 4.725561 41 H 7.516984 5.197801 5.490196 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945229 4.873144 45 H 4.091340 8.317778 10.046622 5.636957 7.075444 46 H 2.442578 5.653318 7.839114 5.658782 4.695879 47 H 5.834822 9.696359 11.598082 3.486759 8.845922 48 H 4.840881 7.556609 9.770909 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637888 8.276400 6.579996 4.721820 27 C 5.188900 5.691316 6.947883 5.362853 4.108234 28 C 7.339021 7.754973 9.366532 7.651556 5.968499 29 C 6.549915 6.958975 8.211051 6.628839 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839627 8.562703 6.878872 4.850325 46 H 4.528520 5.065642 6.081794 4.610910 3.695187 47 H 8.283088 8.673888 10.361678 8.624002 6.869062 48 H 7.013772 7.379132 8.447628 6.965329 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802413 4.128209 4.726017 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272506 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316703 4.598909 7.064409 3.955761 5.098710 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962363 0.000000 26 C 8.910514 3.036307 11.050021 1.402751 9.138031 27 C 7.909292 3.766187 9.655550 1.402996 7.705312 28 C 9.945679 4.417375 12.136946 2.424393 9.959405 29 C 9.056408 4.950161 10.877014 2.424381 8.658302 30 C 10.014958 5.216380 12.062681 2.800119 9.744616 31 C 11.244027 6.622183 13.321773 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568847 3.887185 34 H 2.649698 4.450334 5.155368 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410206 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677341 5.577221 5.089498 5.509242 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608506 8.508619 2.163202 9.947129 5.903386 41 H 5.545265 9.382660 2.145224 9.744564 5.239338 42 H 1.080819 6.883917 4.799566 8.189706 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548407 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557766 46 H 7.242829 4.021115 8.730739 2.146167 6.928782 47 H 10.834978 5.085873 13.139140 3.409993 10.907918 48 H 9.348602 5.891266 11.011171 3.410030 8.717570 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683117 4.819733 6.764276 6.054498 6.927086 34 H 6.965083 6.346863 8.177152 7.655798 8.485120 35 H 6.172734 4.650600 7.109581 5.830333 6.966608 36 H 7.656124 6.331361 8.708012 7.563904 8.671661 37 H 6.517115 5.586022 7.614802 6.830794 7.755656 38 H 6.852656 5.113924 7.689450 6.183323 7.402093 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354931 11.488469 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227380 8.454268 10.345832 9.660454 10.545993 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726280 8.140558 10.438743 8.973583 10.097065 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488743 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870785 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823679 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216321 5.924737 44 H 11.079099 6.855832 4.775705 5.182992 7.043041 45 H 4.584757 6.848551 5.916256 7.000639 6.630346 46 H 4.602419 5.546945 4.307101 5.827721 3.809065 47 H 2.670549 8.961739 7.668962 9.029379 8.125001 48 H 2.672845 8.031246 6.531331 8.177529 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239775 4.198414 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965639 6.714214 7.399032 9.219553 11.192502 46 H 5.501226 4.985445 4.180643 5.836433 9.387942 47 H 9.694047 8.522958 8.729780 10.630681 13.272384 48 H 7.810845 7.252997 6.257833 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300121 2.293881 10.228300 0.000000 46 H 8.327660 7.851338 4.769598 7.336173 4.296035 47 H 13.103418 11.190448 4.728488 11.396049 2.463270 48 H 10.347335 10.043499 6.330154 8.910777 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837545790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293936945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2507 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1529 431. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000560 -0.000000348 2 9 0.000000099 -0.000000029 0.000000176 3 9 -0.000000266 0.000000857 0.000000481 4 8 -0.000000117 0.000000336 0.000000114 5 7 0.000000265 0.000000059 0.000000556 6 7 0.000000054 -0.000000222 -0.000000382 7 7 0.000000203 0.000000164 0.000000849 8 7 0.000000362 0.000000288 0.000001056 9 7 -0.000000092 -0.000000480 -0.000000621 10 6 -0.000000079 0.000000190 0.000000129 11 6 -0.000000077 -0.000000084 -0.000000228 12 6 0.000000149 -0.000000018 0.000000300 13 6 -0.000000117 0.000000296 0.000000210 14 6 -0.000000350 0.000000259 -0.000000374 15 6 -0.000000112 -0.000000186 -0.000000251 16 6 0.000000101 0.000000249 0.000000165 17 6 -0.000000133 0.000000613 0.000000350 18 6 0.000000024 -0.000000453 -0.000000292 19 6 -0.000000080 0.000000410 0.000000334 20 6 -0.000000175 0.000000817 0.000000359 21 6 0.000000435 -0.000000075 0.000000736 22 6 0.000000116 -0.000000658 -0.000000554 23 6 -0.000000141 0.000000713 0.000000445 24 6 -0.000000025 -0.000000485 -0.000000422 25 6 0.000000297 0.000000228 0.000000878 26 6 0.000000158 -0.000000675 -0.000000650 27 6 -0.000000063 -0.000000169 -0.000000365 28 6 0.000000021 -0.000000716 -0.000000661 29 6 -0.000000112 -0.000000176 -0.000000451 30 6 -0.000000075 -0.000000525 -0.000000428 31 6 0.000000034 -0.000000339 -0.000000585 32 1 -0.000000069 -0.000000094 -0.000000215 33 1 0.000000182 -0.000000200 0.000000235 34 1 0.000000240 -0.000000220 0.000000239 35 1 -0.000000317 0.000000325 -0.000000405 36 1 -0.000000350 0.000000398 -0.000000336 37 1 -0.000000340 0.000000119 -0.000000625 38 1 0.000000026 0.000000312 0.000000296 39 1 -0.000000248 0.000000700 0.000000278 40 1 -0.000000012 0.000000325 0.000000372 41 1 -0.000000309 0.000001031 0.000000439 42 1 0.000000390 -0.000000126 0.000000759 43 1 0.000000193 -0.000000899 -0.000000547 44 1 0.000000261 0.000000491 0.000001092 45 1 0.000000131 -0.000000911 -0.000000679 46 1 -0.000000143 0.000000003 -0.000000309 47 1 0.000000057 -0.000000889 -0.000000760 48 1 -0.000000155 0.000000011 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001092 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000035 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.73D-11 DEPred=-1.71D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.14532580D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 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-0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.257956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621710 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963782 -0.889623 -1.441929 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827008 2.687795 -0.372887 8 7 0 -3.686372 3.488529 0.624270 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906780 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236799 -1.772292 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391415 -2.121647 21 6 0 -3.218927 2.462678 1.314804 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737686 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579433 -0.398392 26 6 0 5.127247 -0.656792 1.224524 27 6 0 3.959572 -0.086077 -0.813442 28 6 0 6.326043 -0.253793 0.657963 29 6 0 5.153740 0.318151 -1.390281 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022938 1.050775 33 1 0 -0.293427 1.048741 1.149655 34 1 0 -1.717345 0.385044 1.985320 35 1 0 -0.124130 -2.144605 -1.658510 36 1 0 -1.791735 -2.677206 -1.356484 37 1 0 -0.434534 -3.527915 -0.590874 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690566 0.027767 -2.526459 40 1 0 -5.988685 -1.203344 0.958390 41 1 0 -5.104449 -0.247474 -3.140511 42 1 0 -3.640793 2.041831 2.216517 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874535 4.321612 -1.181343 45 1 0 5.129671 -1.052014 2.235701 46 1 0 3.029789 -0.028315 -1.369635 47 1 0 7.251800 -0.321689 1.220368 48 1 0 5.173428 0.698165 -2.406797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881579 4.569559 6.350372 2.794802 1.350378 8 N 7.089618 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193116 3.992475 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.710998 27 C 4.964232 7.993884 10.970886 4.760764 6.591994 28 C 6.083331 9.967774 13.469718 7.361046 8.720233 29 C 6.283833 9.351896 12.177674 5.927709 7.744645 30 C 6.763163 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513474 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761695 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968120 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696710 12.641320 6.965193 7.982996 46 H 4.883529 7.354174 10.030880 3.813593 5.903818 47 H 6.790836 10.838773 14.473878 8.408013 9.645208 48 H 7.106841 9.817250 12.278596 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504230 22 C 2.313608 6.414442 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392571 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732181 7.880333 9.758272 4.832391 6.767393 27 C 2.822394 6.432181 8.561850 4.835151 5.497376 28 C 4.866611 8.728564 10.688993 3.509380 7.856299 29 C 4.206440 7.441851 9.605066 3.512156 6.788260 30 C 5.059976 8.535941 10.622199 2.592457 7.869072 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561801 1.929022 39 H 5.191932 3.529782 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236980 14.979462 4.725561 41 H 7.516982 5.197804 5.490194 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886826 3.901784 43 H 3.356844 7.249097 8.657723 7.743186 5.761917 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091331 8.317829 10.046684 5.636958 7.075457 46 H 2.442589 5.653250 7.839047 5.658782 4.695861 47 H 5.834818 9.696402 11.598133 3.486759 8.845933 48 H 4.840888 7.556555 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637911 8.276406 6.579978 4.721816 27 C 5.188905 5.691294 6.947877 5.362873 4.108237 28 C 7.339018 7.754992 9.366538 7.651543 5.968497 29 C 6.549920 6.958955 8.211046 6.628858 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839665 8.562712 6.878839 4.850318 46 H 4.528530 5.065597 6.081781 4.610951 3.695193 47 H 8.283083 8.673918 10.361686 8.623980 6.869058 48 H 7.013781 7.379099 8.447620 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257722 5.179114 4.750254 26 C 9.090149 9.070492 2.508880 10.458052 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233686 9.480853 2.741198 10.605519 10.828771 46 H 7.242442 6.469272 2.659850 8.498592 7.836122 47 H 11.216991 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910547 3.036309 11.050024 1.402751 9.138066 27 C 7.909261 3.766182 9.655546 1.402996 7.705276 28 C 9.945708 4.417375 12.136949 2.424392 9.959436 29 C 9.056380 4.950156 10.877011 2.424381 8.658268 30 C 10.014958 5.216376 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822221 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744740 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703479 5.955918 5.380499 7.494786 38 H 3.677340 5.577223 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903386 41 H 5.545263 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883923 4.799562 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473991 5.779870 8.548411 1.081036 45 H 9.104954 2.747014 11.315090 2.163251 9.557825 46 H 7.242769 4.021109 8.730732 2.146168 6.928712 47 H 10.835023 5.085874 13.139145 3.409993 10.907967 48 H 9.348553 5.891260 11.011167 3.410030 8.717510 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412167 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683146 4.819705 6.764299 6.054474 6.927085 34 H 6.965104 6.346842 8.177169 7.655780 8.485119 35 H 6.172717 4.650624 7.109568 5.830354 6.966612 36 H 7.656108 6.331380 8.708000 7.563923 8.671664 37 H 6.517087 5.586049 7.614780 6.830818 7.755657 38 H 6.852674 5.113905 7.689466 6.183306 7.402094 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132542 10.166390 12.354936 11.488465 12.522099 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227413 8.454241 10.345860 9.660428 10.545993 43 H 2.935385 4.308809 4.267098 5.311013 5.297210 44 H 9.726315 8.140521 10.438775 8.973547 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823678 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216324 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848540 5.916304 7.000676 6.630315 46 H 4.602419 5.546954 4.307044 5.827682 3.809113 47 H 2.670549 8.961733 7.668997 9.029407 8.124980 48 H 2.672844 8.031253 6.531290 8.177499 6.058499 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965608 6.714164 7.399059 9.219556 11.192510 46 H 5.501263 4.985500 4.180599 5.836425 9.387932 47 H 9.694027 8.522922 8.729804 10.630686 13.272392 48 H 7.810877 7.253039 6.257803 7.893426 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300177 2.293898 10.228360 0.000000 46 H 8.327656 7.851284 4.769586 7.336099 4.296035 47 H 13.103421 11.190492 4.728492 11.396101 2.463271 48 H 10.347334 10.043454 6.330141 8.910713 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838315472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294706313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000088 -0.000000579 -0.000000404 2 9 0.000000095 -0.000000046 0.000000148 3 9 -0.000000159 0.000000882 0.000000520 4 8 -0.000000051 0.000000245 0.000000151 5 7 0.000000206 0.000000025 0.000000629 6 7 -0.000000191 -0.000000165 -0.000000330 7 7 0.000000225 0.000000252 0.000000530 8 7 0.000000380 0.000000068 0.000001004 9 7 -0.000000062 -0.000000403 -0.000000597 10 6 0.000000030 0.000000090 0.000000086 11 6 -0.000000135 0.000000094 -0.000000196 12 6 0.000000214 -0.000000159 0.000000286 13 6 -0.000000038 0.000000370 0.000000213 14 6 -0.000000248 0.000000203 -0.000000416 15 6 0.000000072 -0.000000269 -0.000000355 16 6 -0.000000095 0.000000238 0.000000292 17 6 -0.000000209 0.000000633 0.000000256 18 6 0.000000002 -0.000000451 -0.000000544 19 6 -0.000000022 0.000000417 0.000000340 20 6 -0.000000262 0.000000801 0.000000416 21 6 0.000000284 0.000000106 0.000000853 22 6 0.000000137 -0.000000713 -0.000000327 23 6 -0.000000179 0.000000684 0.000000372 24 6 0.000000071 -0.000000416 -0.000000503 25 6 0.000000297 0.000000397 0.000001042 26 6 -0.000000008 -0.000000710 -0.000000545 27 6 -0.000000099 -0.000000240 -0.000000396 28 6 0.000000069 -0.000000674 -0.000000594 29 6 -0.000000076 -0.000000213 -0.000000405 30 6 0.000000009 -0.000000370 -0.000000644 31 6 -0.000000078 -0.000000511 -0.000000603 32 1 -0.000000061 -0.000000057 -0.000000236 33 1 0.000000236 -0.000000207 0.000000245 34 1 0.000000227 -0.000000255 0.000000248 35 1 -0.000000351 0.000000303 -0.000000364 36 1 -0.000000348 0.000000409 -0.000000318 37 1 -0.000000365 0.000000156 -0.000000612 38 1 -0.000000037 0.000000332 0.000000361 39 1 -0.000000210 0.000000704 0.000000271 40 1 0.000000002 0.000000332 0.000000334 41 1 -0.000000307 0.000001031 0.000000453 42 1 0.000000417 -0.000000102 0.000000720 43 1 0.000000222 -0.000000898 -0.000000489 44 1 0.000000294 0.000000448 0.000001104 45 1 0.000000132 -0.000000857 -0.000000681 46 1 -0.000000106 -0.000000034 -0.000000259 47 1 0.000000142 -0.000000866 -0.000000715 48 1 -0.000000155 -0.000000022 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001104 RMS 0.000000415 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 0.000000034 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.36D-11 DEPred=-1.26D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.03184716D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.225280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554165 -0.958773 1.771966 3 9 0 -6.963783 -0.889611 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745706 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827008 2.687796 -0.372873 8 7 0 -3.686368 3.488528 0.624292 9 7 0 8.584635 0.992324 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187752 20 6 0 -4.761710 -0.391401 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395878 -1.261434 2.404870 23 6 0 -5.668769 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656736 1.224543 27 6 0 3.959580 -0.086132 -0.813463 28 6 0 6.326035 -0.253739 0.657981 29 6 0 5.153748 0.318094 -1.390303 30 6 0 6.345015 0.238213 -0.655520 31 6 0 7.579640 0.653814 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104449 -0.247454 -3.140511 42 1 0 -3.640788 2.041823 2.216532 43 1 0 3.077525 -1.238519 3.243617 44 1 0 -2.874533 4.321619 -1.181318 45 1 0 5.129657 -1.051910 2.235739 46 1 0 3.029803 -0.028410 -1.369670 47 1 0 7.251784 -0.321591 1.220402 48 1 0 5.173442 0.698065 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398595 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021852 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710969 27 C 4.964234 7.993891 10.970889 4.760773 6.592023 28 C 6.083332 9.967767 13.469715 7.361037 8.720208 29 C 6.283836 9.351903 12.177675 5.927717 7.744672 30 C 6.763166 10.262516 13.379632 7.139472 8.738382 31 C 8.188651 11.647218 14.626433 8.360955 9.972912 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993952 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681415 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965181 7.982946 46 H 4.883532 7.354189 10.030885 3.813615 5.903877 47 H 6.790837 10.838762 14.473874 8.408000 9.645168 48 H 7.106843 9.817261 12.278599 6.077103 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375044 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873438 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276196 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412107 1.323881 1.352939 11.754726 4.038002 26 C 3.732186 7.880303 9.758236 4.832391 6.767384 27 C 2.822389 6.432215 8.561883 4.835151 5.497384 28 C 4.866614 8.728539 10.688962 3.509380 7.856291 29 C 4.206436 7.441882 9.605097 3.512157 6.788267 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455177 9.663377 11.766427 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454534 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828252 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561801 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979461 4.725561 41 H 7.516983 5.197801 5.490196 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945230 4.873144 45 H 4.091340 8.317779 10.046623 5.636957 7.075444 46 H 2.442578 5.653317 7.839113 5.658782 4.695879 47 H 5.834822 9.696360 11.598083 3.486759 8.845922 48 H 4.840881 7.556609 9.770908 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637888 8.276400 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362853 4.108234 28 C 7.339021 7.754974 9.366532 7.651556 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839628 8.562704 6.878871 4.850325 46 H 4.528521 5.065642 6.081794 4.610911 3.695187 47 H 8.283088 8.673889 10.361678 8.624001 6.869062 48 H 7.013773 7.379132 8.447628 6.965330 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242455 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962363 0.000000 26 C 8.910514 3.036307 11.050021 1.402751 9.138032 27 C 7.909291 3.766187 9.655550 1.402996 7.705312 28 C 9.945680 4.417375 12.136946 2.424393 9.959406 29 C 9.056408 4.950161 10.877014 2.424381 8.658302 30 C 10.014958 5.216380 12.062681 2.800119 9.744616 31 C 11.244027 6.622183 13.321774 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887185 34 H 2.649698 4.450334 5.155368 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677341 5.577221 5.089498 5.509242 3.140627 39 H 4.578568 7.200833 3.377344 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799567 8.189706 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548408 1.081036 45 H 9.104898 2.747009 11.315087 2.163252 9.557767 46 H 7.242828 4.021115 8.730739 2.146167 6.928781 47 H 10.834978 5.085873 13.139140 3.409993 10.907919 48 H 9.348602 5.891266 11.011171 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683118 4.819733 6.764276 6.054498 6.927086 34 H 6.965083 6.346862 8.177152 7.655798 8.485120 35 H 6.172734 4.650600 7.109581 5.830333 6.966608 36 H 7.656124 6.331361 8.708012 7.563905 8.671661 37 H 6.517115 5.586023 7.614802 6.830794 7.755656 38 H 6.852657 5.113924 7.689451 6.183323 7.402093 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354931 11.488469 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227380 8.454268 10.345832 9.660454 10.545993 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726280 8.140558 10.438744 8.973583 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823678 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916257 7.000639 6.630346 46 H 4.602419 5.546945 4.307101 5.827720 3.809066 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531331 8.177529 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965639 6.714214 7.399032 9.219553 11.192502 46 H 5.501226 4.985446 4.180642 5.836433 9.387942 47 H 9.694047 8.522957 8.729781 10.630681 13.272384 48 H 7.810846 7.252998 6.257832 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588276 9.300121 2.293881 10.228302 0.000000 46 H 8.327660 7.851337 4.769598 7.336172 4.296035 47 H 13.103418 11.190448 4.728488 11.396050 2.463270 48 H 10.347335 10.043499 6.330153 8.910777 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837430146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293821304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2239 2156. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000587 -0.000000359 2 9 0.000000097 -0.000000033 0.000000190 3 9 -0.000000229 0.000000862 0.000000490 4 8 -0.000000116 0.000000323 0.000000110 5 7 0.000000330 -0.000000008 0.000000563 6 7 0.000000082 -0.000000235 -0.000000332 7 7 0.000000210 0.000000215 0.000000844 8 7 0.000000412 0.000000323 0.000001029 9 7 -0.000000058 -0.000000464 -0.000000636 10 6 -0.000000051 0.000000192 0.000000128 11 6 -0.000000057 -0.000000076 -0.000000215 12 6 0.000000151 -0.000000040 0.000000288 13 6 -0.000000081 0.000000310 0.000000227 14 6 -0.000000341 0.000000256 -0.000000373 15 6 -0.000000137 -0.000000179 -0.000000254 16 6 0.000000044 0.000000238 0.000000198 17 6 -0.000000162 0.000000618 0.000000298 18 6 0.000000073 -0.000000441 -0.000000333 19 6 -0.000000081 0.000000412 0.000000319 20 6 -0.000000199 0.000000810 0.000000367 21 6 0.000000376 -0.000000025 0.000000695 22 6 0.000000126 -0.000000633 -0.000000594 23 6 -0.000000146 0.000000711 0.000000447 24 6 -0.000000069 -0.000000483 -0.000000453 25 6 0.000000218 0.000000219 0.000000894 26 6 0.000000124 -0.000000678 -0.000000653 27 6 -0.000000039 -0.000000173 -0.000000350 28 6 0.000000048 -0.000000703 -0.000000677 29 6 -0.000000123 -0.000000189 -0.000000422 30 6 -0.000000079 -0.000000510 -0.000000461 31 6 -0.000000028 -0.000000369 -0.000000556 32 1 -0.000000072 -0.000000094 -0.000000218 33 1 0.000000195 -0.000000202 0.000000233 34 1 0.000000236 -0.000000228 0.000000253 35 1 -0.000000317 0.000000326 -0.000000404 36 1 -0.000000358 0.000000396 -0.000000339 37 1 -0.000000343 0.000000123 -0.000000625 38 1 0.000000015 0.000000311 0.000000307 39 1 -0.000000234 0.000000706 0.000000270 40 1 -0.000000003 0.000000328 0.000000364 41 1 -0.000000305 0.000001031 0.000000446 42 1 0.000000385 -0.000000136 0.000000777 43 1 0.000000207 -0.000000896 -0.000000532 44 1 0.000000267 0.000000469 0.000001114 45 1 0.000000133 -0.000000916 -0.000000661 46 1 -0.000000128 0.000000001 -0.000000300 47 1 0.000000064 -0.000000890 -0.000000755 48 1 -0.000000154 0.000000006 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -5.68D-11 DEPred=-1.23D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.80903128D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 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0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 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=-1.091046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488529 0.624271 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314805 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398391 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086080 -0.813443 28 6 0 6.326043 -0.253790 0.657964 29 6 0 5.153740 0.318148 -1.390282 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027767 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104449 -0.247473 -3.140511 42 1 0 -3.640792 2.041831 2.216518 43 1 0 3.077528 -1.238504 3.243620 44 1 0 -2.874534 4.321612 -1.181342 45 1 0 5.129671 -1.052008 2.235703 46 1 0 3.029790 -0.028320 -1.369637 47 1 0 7.251799 -0.321683 1.220370 48 1 0 5.173429 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468088 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970886 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761695 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968120 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696709 12.641319 6.965193 7.982993 46 H 4.883529 7.354175 10.030880 3.813594 5.903821 47 H 6.790836 10.838773 14.473878 8.408012 9.645205 48 H 7.106841 9.817250 12.278596 6.077091 8.032466 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822394 6.432183 8.561851 4.835151 5.497376 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206439 7.441852 9.605067 3.512156 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561801 1.929022 39 H 5.191932 3.529782 4.784934 11.344979 2.702396 40 H 7.569075 5.850882 5.236980 14.979461 4.725561 41 H 7.516982 5.197804 5.490194 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249097 8.657722 7.743186 5.761917 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091331 8.317826 10.046680 5.636958 7.075456 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696399 11.598129 3.486759 8.845932 48 H 4.840887 7.556557 9.770854 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878841 4.850318 46 H 4.528530 5.065600 6.081782 4.610949 3.695193 47 H 8.283083 8.673916 10.361686 8.623982 6.869058 48 H 7.013780 7.379101 8.447620 6.965359 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750254 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909263 3.766182 9.655547 1.402996 7.705278 28 C 9.945706 4.417375 12.136949 2.424392 9.959433 29 C 9.056381 4.950157 10.877011 2.424381 8.658270 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244025 6.622179 13.321775 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955918 5.380500 7.494787 38 H 3.677340 5.577223 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883923 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557821 46 H 7.242772 4.021109 8.730732 2.146168 6.928716 47 H 10.835020 5.085874 13.139145 3.409993 10.907964 48 H 9.348555 5.891260 11.011167 3.410030 8.717513 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819706 6.764297 6.054475 6.927085 34 H 6.965103 6.346843 8.177168 7.655781 8.485118 35 H 6.172718 4.650622 7.109569 5.830353 6.966612 36 H 7.656109 6.331379 8.708001 7.563922 8.671664 37 H 6.517089 5.586048 7.614782 6.830817 7.755657 38 H 6.852673 5.113906 7.689465 6.183307 7.402093 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359368 12.045106 10.421788 11.726096 42 H 9.227410 8.454242 10.345857 9.660429 10.545993 43 H 2.935384 4.308809 4.267098 5.311014 5.297210 44 H 9.726313 8.140523 10.438772 8.973549 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823677 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216323 5.924738 44 H 11.079097 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916301 7.000673 6.630317 46 H 4.602419 5.546953 4.307047 5.827684 3.809111 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672844 8.031253 6.531292 8.177501 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714167 7.399057 9.219556 11.192509 46 H 5.501261 4.985497 4.180602 5.836426 9.387932 47 H 9.694028 8.522925 8.729802 10.630686 13.272391 48 H 7.810875 7.253037 6.257804 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300173 2.293897 10.228357 0.000000 46 H 8.327656 7.851286 4.769587 7.336103 4.296035 47 H 13.103421 11.190489 4.728492 11.396097 2.463271 48 H 10.347334 10.043456 6.330142 8.910716 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838317404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294708267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000113 -0.000000548 -0.000000386 2 9 0.000000097 -0.000000043 0.000000143 3 9 -0.000000183 0.000000878 0.000000514 4 8 -0.000000045 0.000000258 0.000000153 5 7 0.000000163 0.000000079 0.000000625 6 7 -0.000000199 -0.000000149 -0.000000360 7 7 0.000000216 0.000000205 0.000000525 8 7 0.000000332 0.000000031 0.000001020 9 7 -0.000000080 -0.000000412 -0.000000588 10 6 0.000000004 0.000000093 0.000000088 11 6 -0.000000146 0.000000085 -0.000000208 12 6 0.000000208 -0.000000144 0.000000292 13 6 -0.000000067 0.000000358 0.000000200 14 6 -0.000000259 0.000000208 -0.000000419 15 6 0.000000091 -0.000000282 -0.000000357 16 6 -0.000000051 0.000000242 0.000000270 17 6 -0.000000191 0.000000629 0.000000290 18 6 -0.000000037 -0.000000460 -0.000000508 19 6 -0.000000028 0.000000415 0.000000349 20 6 -0.000000243 0.000000806 0.000000410 21 6 0.000000329 0.000000071 0.000000884 22 6 0.000000134 -0.000000736 -0.000000312 23 6 -0.000000173 0.000000687 0.000000370 24 6 0.000000096 -0.000000420 -0.000000473 25 6 0.000000372 0.000000414 0.000001037 26 6 0.000000032 -0.000000706 -0.000000548 27 6 -0.000000113 -0.000000232 -0.000000414 28 6 0.000000047 -0.000000680 -0.000000595 29 6 -0.000000055 -0.000000204 -0.000000419 30 6 0.000000019 -0.000000382 -0.000000613 31 6 -0.000000060 -0.000000499 -0.000000615 32 1 -0.000000062 -0.000000059 -0.000000232 33 1 0.000000229 -0.000000206 0.000000244 34 1 0.000000231 -0.000000249 0.000000242 35 1 -0.000000349 0.000000303 -0.000000365 36 1 -0.000000345 0.000000409 -0.000000317 37 1 -0.000000362 0.000000151 -0.000000611 38 1 -0.000000026 0.000000334 0.000000352 39 1 -0.000000221 0.000000699 0.000000276 40 1 -0.000000004 0.000000330 0.000000340 41 1 -0.000000311 0.000001031 0.000000450 42 1 0.000000419 -0.000000093 0.000000708 43 1 0.000000210 -0.000000902 -0.000000504 44 1 0.000000289 0.000000461 0.000001091 45 1 0.000000128 -0.000000855 -0.000000694 46 1 -0.000000119 -0.000000034 -0.000000266 47 1 0.000000128 -0.000000866 -0.000000723 48 1 -0.000000157 -0.000000019 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001091 RMS 0.000000415 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 0.000000031 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 5.09D-11 DEPred=-1.09D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.82681227D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. 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 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 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0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.067347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671842 2.621703 2 9 0 -3.554165 -0.958773 1.771965 3 9 0 -6.963783 -0.889612 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372873 8 7 0 -3.686368 3.488528 0.624292 9 7 0 8.584635 0.992323 -1.721472 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391402 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395878 -1.261434 2.404870 23 6 0 -5.668769 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656737 1.224543 27 6 0 3.959579 -0.086131 -0.813462 28 6 0 6.326035 -0.253740 0.657981 29 6 0 5.153748 0.318095 -1.390303 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653814 -1.243929 32 1 0 -1.545339 -2.022944 1.050765 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104449 -0.247454 -3.140511 42 1 0 -3.640788 2.041823 2.216532 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874534 4.321619 -1.181318 45 1 0 5.129657 -1.051911 2.235739 46 1 0 3.029803 -0.028408 -1.369670 47 1 0 7.251785 -0.321593 1.220402 48 1 0 5.173442 0.698067 -2.406835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881577 4.569559 6.350369 2.794802 1.350379 8 N 7.089614 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398596 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021852 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993891 10.970889 4.760773 6.592023 28 C 6.083332 9.967767 13.469715 7.361038 8.720209 29 C 6.283836 9.351902 12.177675 5.927717 7.744672 30 C 6.763166 10.262516 13.379632 7.139472 8.738383 31 C 8.188651 11.647218 14.626433 8.360955 9.972913 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681415 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840173 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696697 12.641318 6.965181 7.982947 46 H 4.883532 7.354188 10.030886 3.813614 5.903876 47 H 6.790837 10.838762 14.473874 8.408001 9.645169 48 H 7.106843 9.817261 12.278599 6.077103 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634645 12.740140 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375044 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276196 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392572 5.466034 25 C 6.412107 1.323881 1.352939 11.754727 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432215 8.561883 4.835151 5.497384 28 C 4.866614 8.728540 10.688962 3.509380 7.856292 29 C 4.206436 7.441882 9.605097 3.512157 6.788267 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663377 11.766427 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828252 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490197 13.818168 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945230 4.873144 45 H 4.091339 8.317780 10.046624 5.636957 7.075444 46 H 2.442578 5.653316 7.839112 5.658782 4.695879 47 H 5.834822 9.696362 11.598084 3.486759 8.845922 48 H 4.840881 7.556608 9.770908 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362853 4.108235 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339373 6.839628 8.562704 6.878870 4.850325 46 H 4.528521 5.065642 6.081794 4.610912 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869061 48 H 7.013773 7.379132 8.447628 6.965330 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087230 4.657331 12.584793 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962363 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909291 3.766187 9.655550 1.402996 7.705311 28 C 9.945680 4.417375 12.136946 2.424393 9.959407 29 C 9.056408 4.950161 10.877014 2.424381 8.658302 30 C 10.014958 5.216380 12.062681 2.800119 9.744617 31 C 11.244027 6.622183 13.321774 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887185 34 H 2.649697 4.450334 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577221 5.089499 5.509242 3.140627 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799567 8.189706 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548408 1.081036 45 H 9.104899 2.747009 11.315087 2.163252 9.557768 46 H 7.242828 4.021115 8.730739 2.146168 6.928781 47 H 10.834979 5.085873 13.139140 3.409993 10.907920 48 H 9.348602 5.891266 11.011171 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683119 4.819733 6.764277 6.054498 6.927086 34 H 6.965084 6.346862 8.177152 7.655798 8.485120 35 H 6.172733 4.650601 7.109580 5.830333 6.966608 36 H 7.656123 6.331361 8.708011 7.563905 8.671661 37 H 6.517114 5.586023 7.614801 6.830795 7.755656 38 H 6.852657 5.113924 7.689451 6.183323 7.402093 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354931 11.488469 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227381 8.454268 10.345832 9.660454 10.545993 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726281 8.140558 10.438745 8.973583 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823679 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079101 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916258 7.000640 6.630345 46 H 4.602419 5.546945 4.307100 5.827720 3.809066 47 H 2.670549 8.961738 7.668963 9.029380 8.125001 48 H 2.672845 8.031246 6.531330 8.177529 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965638 6.714213 7.399032 9.219553 11.192502 46 H 5.501227 4.985447 4.180642 5.836433 9.387942 47 H 9.694046 8.522956 8.729781 10.630681 13.272384 48 H 7.810846 7.252998 6.257832 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300122 2.293881 10.228303 0.000000 46 H 8.327660 7.851337 4.769598 7.336171 4.296035 47 H 13.103418 11.190449 4.728488 11.396052 2.463270 48 H 10.347335 10.043499 6.330153 8.910777 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837527800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293918940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1510 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1601 752. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000112 -0.000000623 -0.000000375 2 9 0.000000093 -0.000000034 0.000000191 3 9 -0.000000219 0.000000864 0.000000492 4 8 -0.000000129 0.000000316 0.000000110 5 7 0.000000357 -0.000000035 0.000000554 6 7 0.000000076 -0.000000259 -0.000000315 7 7 0.000000214 0.000000255 0.000000879 8 7 0.000000440 0.000000377 0.000001035 9 7 -0.000000049 -0.000000458 -0.000000641 10 6 -0.000000040 0.000000190 0.000000133 11 6 -0.000000051 -0.000000068 -0.000000206 12 6 0.000000151 -0.000000045 0.000000282 13 6 -0.000000061 0.000000317 0.000000232 14 6 -0.000000333 0.000000253 -0.000000371 15 6 -0.000000152 -0.000000155 -0.000000256 16 6 0.000000021 0.000000239 0.000000207 17 6 -0.000000165 0.000000621 0.000000287 18 6 0.000000105 -0.000000439 -0.000000356 19 6 -0.000000077 0.000000413 0.000000315 20 6 -0.000000211 0.000000808 0.000000366 21 6 0.000000360 -0.000000031 0.000000669 22 6 0.000000121 -0.000000609 -0.000000594 23 6 -0.000000147 0.000000707 0.000000453 24 6 -0.000000081 -0.000000480 -0.000000477 25 6 0.000000170 0.000000184 0.000000866 26 6 0.000000093 -0.000000682 -0.000000648 27 6 -0.000000030 -0.000000179 -0.000000340 28 6 0.000000062 -0.000000700 -0.000000678 29 6 -0.000000136 -0.000000195 -0.000000410 30 6 -0.000000083 -0.000000499 -0.000000489 31 6 -0.000000038 -0.000000378 -0.000000549 32 1 -0.000000068 -0.000000094 -0.000000223 33 1 0.000000196 -0.000000204 0.000000234 34 1 0.000000235 -0.000000229 0.000000254 35 1 -0.000000319 0.000000324 -0.000000403 36 1 -0.000000357 0.000000396 -0.000000338 37 1 -0.000000345 0.000000127 -0.000000627 38 1 0.000000007 0.000000305 0.000000313 39 1 -0.000000227 0.000000709 0.000000266 40 1 0.000000001 0.000000329 0.000000360 41 1 -0.000000304 0.000001031 0.000000447 42 1 0.000000381 -0.000000140 0.000000784 43 1 0.000000215 -0.000000891 -0.000000522 44 1 0.000000267 0.000000464 0.000001123 45 1 0.000000136 -0.000000917 -0.000000651 46 1 -0.000000118 0.000000000 -0.000000294 47 1 0.000000076 -0.000000890 -0.000000747 48 1 -0.000000153 0.000000005 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001123 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000032 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 5.00D-12 DEPred=-1.07D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.88017143D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 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 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.036405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671832 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488529 0.624271 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314805 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398391 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959572 -0.086082 -0.813443 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153740 0.318146 -1.390283 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791736 -2.677205 -1.356485 37 1 0 -0.434535 -3.527915 -0.590875 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104449 -0.247472 -3.140511 42 1 0 -3.640792 2.041831 2.216518 43 1 0 3.077528 -1.238504 3.243619 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052005 2.235704 46 1 0 3.029790 -0.028323 -1.369638 47 1 0 7.251798 -0.321681 1.220371 48 1 0 5.173429 0.698158 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881579 4.569559 6.350372 2.794802 1.350379 8 N 7.089618 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554349 25 C 7.021855 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970886 4.760765 6.591996 28 C 6.083331 9.967773 13.469718 7.361045 8.720230 29 C 6.283833 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262516 13.379632 7.139473 8.738381 31 C 8.188649 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263176 3.879402 7.413987 2.555992 2.075308 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761696 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591288 44 H 7.968121 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696709 12.641319 6.965192 7.982992 46 H 4.883529 7.354175 10.030880 3.813594 5.903822 47 H 6.790836 10.838773 14.473878 8.408012 9.645204 48 H 7.106841 9.817251 12.278596 6.077091 8.032467 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634640 12.740136 0.000000 10 C 3.179292 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119678 11.709761 1.531702 14 C 3.005868 5.362142 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492512 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032820 4.720266 14.123171 3.861224 20 C 6.778789 4.599149 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986714 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822393 6.432183 8.561852 4.835151 5.497376 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441852 9.605067 3.512156 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045059 9.256723 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737462 1.954486 4.043846 9.561801 1.929022 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236980 14.979461 4.725561 41 H 7.516982 5.197804 5.490195 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130103 2.102444 2.147869 11.945225 4.873143 45 H 4.091332 8.317825 10.046678 5.636958 7.075455 46 H 2.442588 5.653255 7.839052 5.658782 4.695862 47 H 5.834818 9.696397 11.598128 3.486759 8.845932 48 H 4.840887 7.556558 9.770855 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691295 6.947877 5.362871 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628856 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065601 6.081782 4.610948 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379101 8.447620 6.965358 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750254 26 C 9.090148 9.070491 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967673 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598906 7.064414 3.955757 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087235 4.657330 12.584800 12.469896 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909263 3.766182 9.655547 1.402996 7.705279 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056382 4.950157 10.877011 2.424381 8.658270 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244025 6.622180 13.321774 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577223 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557819 46 H 7.242773 4.021109 8.730732 2.146168 6.928717 47 H 10.835019 5.085874 13.139144 3.409993 10.907963 48 H 9.348556 5.891260 11.011167 3.410030 8.717514 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683143 4.819706 6.764296 6.054476 6.927085 34 H 6.965102 6.346844 8.177167 7.655781 8.485118 35 H 6.172719 4.650622 7.109570 5.830353 6.966612 36 H 7.656110 6.331379 8.708001 7.563922 8.671664 37 H 6.517090 5.586048 7.614782 6.830817 7.755657 38 H 6.852672 5.113906 7.689465 6.183308 7.402093 39 H 8.698086 6.868168 9.566560 7.931479 9.229651 40 H 11.132541 10.166390 12.354935 11.488465 12.522099 41 H 11.131427 9.359367 12.045106 10.421788 11.726095 42 H 9.227410 8.454243 10.345857 9.660430 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140523 10.438771 8.973549 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279433 4.505828 4.629358 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823677 4.719348 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216323 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000673 6.630317 46 H 4.602419 5.546953 4.307049 5.827684 3.809109 47 H 2.670549 8.961733 7.668994 9.029404 8.124982 48 H 2.672844 8.031253 6.531293 8.177501 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250603 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681490 6.554664 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714168 7.399057 9.219556 11.192509 46 H 5.501260 4.985495 4.180603 5.836426 9.387933 47 H 9.694029 8.522926 8.729802 10.630685 13.272391 48 H 7.810874 7.253036 6.257805 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300172 2.293897 10.228355 0.000000 46 H 8.327656 7.851288 4.769587 7.336105 4.296035 47 H 13.103421 11.190488 4.728492 11.396096 2.463271 48 H 10.347334 10.043457 6.330142 8.910717 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838121265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294512154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1515 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000000502 -0.000000371 2 9 0.000000100 -0.000000042 0.000000140 3 9 -0.000000190 0.000000876 0.000000513 4 8 -0.000000027 0.000000268 0.000000153 5 7 0.000000147 0.000000104 0.000000626 6 7 -0.000000191 -0.000000118 -0.000000367 7 7 0.000000200 0.000000159 0.000000486 8 7 0.000000291 -0.000000027 0.000001002 9 7 -0.000000083 -0.000000415 -0.000000585 10 6 -0.000000005 0.000000094 0.000000084 11 6 -0.000000150 0.000000083 -0.000000214 12 6 0.000000208 -0.000000141 0.000000297 13 6 -0.000000087 0.000000353 0.000000198 14 6 -0.000000266 0.000000209 -0.000000424 15 6 0.000000103 -0.000000318 -0.000000358 16 6 -0.000000035 0.000000240 0.000000268 17 6 -0.000000192 0.000000626 0.000000295 18 6 -0.000000058 -0.000000455 -0.000000489 19 6 -0.000000031 0.000000414 0.000000354 20 6 -0.000000233 0.000000807 0.000000411 21 6 0.000000349 0.000000081 0.000000914 22 6 0.000000143 -0.000000767 -0.000000322 23 6 -0.000000173 0.000000692 0.000000363 24 6 0.000000099 -0.000000422 -0.000000454 25 6 0.000000433 0.000000460 0.000001075 26 6 0.000000058 -0.000000703 -0.000000553 27 6 -0.000000119 -0.000000227 -0.000000423 28 6 0.000000037 -0.000000680 -0.000000597 29 6 -0.000000043 -0.000000201 -0.000000426 30 6 0.000000023 -0.000000390 -0.000000590 31 6 -0.000000059 -0.000000496 -0.000000617 32 1 -0.000000068 -0.000000059 -0.000000228 33 1 0.000000229 -0.000000205 0.000000243 34 1 0.000000232 -0.000000250 0.000000242 35 1 -0.000000347 0.000000305 -0.000000366 36 1 -0.000000346 0.000000408 -0.000000318 37 1 -0.000000361 0.000000149 -0.000000608 38 1 -0.000000019 0.000000337 0.000000349 39 1 -0.000000228 0.000000696 0.000000279 40 1 -0.000000008 0.000000329 0.000000343 41 1 -0.000000312 0.000001031 0.000000451 42 1 0.000000420 -0.000000089 0.000000704 43 1 0.000000205 -0.000000906 -0.000000512 44 1 0.000000287 0.000000463 0.000001085 45 1 0.000000126 -0.000000854 -0.000000700 46 1 -0.000000127 -0.000000034 -0.000000270 47 1 0.000000117 -0.000000865 -0.000000730 48 1 -0.000000159 -0.000000018 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001085 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000033 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -9.55D-12 DEPred=-1.04D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.08361682D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 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2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 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0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.046584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621703 2 9 0 -3.554165 -0.958773 1.771965 3 9 0 -6.963783 -0.889612 -1.441933 4 8 0 -0.771346 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372873 8 7 0 -3.686369 3.488527 0.624292 9 7 0 8.584635 0.992323 -1.721472 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391402 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656738 1.224543 27 6 0 3.959579 -0.086130 -0.813462 28 6 0 6.326035 -0.253741 0.657981 29 6 0 5.153748 0.318095 -1.390303 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653814 -1.243929 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149660 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590889 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104449 -0.247454 -3.140511 42 1 0 -3.640788 2.041822 2.216532 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874534 4.321619 -1.181318 45 1 0 5.129657 -1.051912 2.235738 46 1 0 3.029803 -0.028407 -1.369669 47 1 0 7.251785 -0.321594 1.220401 48 1 0 5.173442 0.698068 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881576 4.569559 6.350369 2.794802 1.350379 8 N 7.089613 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398596 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875430 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991258 10.126174 5.050911 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599001 11.068319 5.074720 6.554346 25 C 7.021851 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703888 12.383744 6.452145 7.710970 27 C 4.964234 7.993891 10.970889 4.760773 6.592023 28 C 6.083332 9.967767 13.469715 7.361038 8.720209 29 C 6.283836 9.351902 12.177676 5.927716 7.744672 30 C 6.763166 10.262516 13.379632 7.139472 8.738383 31 C 8.188651 11.647218 14.626433 8.360955 9.972913 32 H 2.800027 2.384947 6.071039 3.308501 4.055945 33 H 3.263172 3.879402 7.413987 2.555991 2.075309 34 H 3.271465 2.285879 6.394991 3.353957 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084875 6.591286 44 H 7.968117 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965181 7.982948 46 H 4.883532 7.354188 10.030886 3.813614 5.903876 47 H 6.790837 10.838762 14.473874 8.408001 9.645170 48 H 7.106843 9.817261 12.278600 6.077103 8.032510 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599963 10.634645 12.740141 0.000000 10 C 3.179292 2.946703 4.380060 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831145 2.571201 17 C 5.436372 3.613944 4.437415 12.071055 2.543257 18 C 1.375044 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032818 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873438 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276197 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986716 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392572 5.466034 25 C 6.412107 1.323881 1.352939 11.754728 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432215 8.561883 4.835151 5.497384 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441882 9.605097 3.512157 6.788267 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663378 11.766428 1.163035 9.183521 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330946 2.162198 34 H 3.973510 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256717 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760224 37 H 3.260157 6.373504 7.828251 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516983 5.197801 5.490196 13.818168 4.710258 42 H 6.364525 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945231 4.873143 45 H 4.091339 8.317781 10.046625 5.636957 7.075444 46 H 2.442578 5.653316 7.839112 5.658782 4.695879 47 H 5.834822 9.696362 11.598085 3.486759 8.845922 48 H 4.840881 7.556608 9.770908 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003259 6.466714 6.132155 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362853 4.108235 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979218 45 H 6.339373 6.839628 8.562704 6.878870 4.850325 46 H 4.528521 5.065641 6.081794 4.610912 3.695187 47 H 8.283088 8.673890 10.361678 8.624001 6.869061 48 H 7.013773 7.379132 8.447628 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070489 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753924 3.832462 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035186 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098711 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665547 8.670945 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962363 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909291 3.766187 9.655550 1.402996 7.705311 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056408 4.950161 10.877014 2.424381 8.658302 30 C 10.014958 5.216380 12.062681 2.800119 9.744617 31 C 11.244027 6.622183 13.321774 4.229539 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887184 34 H 2.649697 4.450334 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853031 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577221 5.089499 5.509242 3.140627 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145225 9.744565 5.239339 42 H 1.080819 6.883916 4.799567 8.189706 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548408 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557769 46 H 7.242827 4.021114 8.730739 2.146168 6.928780 47 H 10.834980 5.085873 13.139140 3.409993 10.907921 48 H 9.348601 5.891265 11.011172 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683119 4.819732 6.764277 6.054498 6.927086 34 H 6.965084 6.346862 8.177153 7.655798 8.485120 35 H 6.172733 4.650601 7.109580 5.830333 6.966608 36 H 7.656123 6.331362 8.708011 7.563905 8.671661 37 H 6.517114 5.586023 7.614801 6.830795 7.755656 38 H 6.852657 5.113924 7.689451 6.183323 7.402093 39 H 8.698084 6.868172 9.566557 7.931482 9.229650 40 H 11.132537 10.166395 12.354931 11.488469 12.522099 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227381 8.454267 10.345833 9.660453 10.545993 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726282 8.140557 10.438745 8.973583 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547378 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870786 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531641 42 H 11.823679 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079101 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916258 7.000640 6.630345 46 H 4.602419 5.546945 4.307099 5.827719 3.809067 47 H 2.670549 8.961738 7.668964 9.029381 8.125000 48 H 2.672845 8.031246 6.531330 8.177529 6.058464 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014509 6.217107 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965638 6.714212 7.399032 9.219554 11.192502 46 H 5.501227 4.985447 4.180641 5.836433 9.387942 47 H 9.694046 8.522956 8.729781 10.630681 13.272384 48 H 7.810847 7.252999 6.257832 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300123 2.293881 10.228303 0.000000 46 H 8.327660 7.851336 4.769597 7.336171 4.296035 47 H 13.103419 11.190450 4.728488 11.396053 2.463270 48 H 10.347336 10.043498 6.330153 8.910777 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837829407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294220517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2140 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000123 -0.000000683 -0.000000389 2 9 0.000000089 -0.000000035 0.000000197 3 9 -0.000000214 0.000000866 0.000000493 4 8 -0.000000155 0.000000304 0.000000110 5 7 0.000000366 -0.000000054 0.000000551 6 7 0.000000072 -0.000000298 -0.000000315 7 7 0.000000237 0.000000307 0.000000935 8 7 0.000000489 0.000000448 0.000001067 9 7 -0.000000047 -0.000000455 -0.000000642 10 6 -0.000000032 0.000000187 0.000000138 11 6 -0.000000051 -0.000000067 -0.000000203 12 6 0.000000148 -0.000000041 0.000000279 13 6 -0.000000041 0.000000321 0.000000226 14 6 -0.000000326 0.000000253 -0.000000366 15 6 -0.000000164 -0.000000105 -0.000000253 16 6 0.000000011 0.000000241 0.000000203 17 6 -0.000000158 0.000000623 0.000000290 18 6 0.000000122 -0.000000450 -0.000000367 19 6 -0.000000075 0.000000414 0.000000312 20 6 -0.000000218 0.000000807 0.000000365 21 6 0.000000343 -0.000000054 0.000000635 22 6 0.000000109 -0.000000567 -0.000000580 23 6 -0.000000147 0.000000703 0.000000459 24 6 -0.000000081 -0.000000481 -0.000000493 25 6 0.000000101 0.000000123 0.000000808 26 6 0.000000073 -0.000000684 -0.000000643 27 6 -0.000000026 -0.000000183 -0.000000334 28 6 0.000000069 -0.000000701 -0.000000673 29 6 -0.000000148 -0.000000196 -0.000000406 30 6 -0.000000084 -0.000000491 -0.000000507 31 6 -0.000000036 -0.000000381 -0.000000549 32 1 -0.000000061 -0.000000096 -0.000000227 33 1 0.000000195 -0.000000205 0.000000235 34 1 0.000000235 -0.000000228 0.000000254 35 1 -0.000000320 0.000000323 -0.000000402 36 1 -0.000000356 0.000000397 -0.000000336 37 1 -0.000000346 0.000000128 -0.000000629 38 1 0.000000001 0.000000302 0.000000312 39 1 -0.000000220 0.000000713 0.000000263 40 1 0.000000003 0.000000330 0.000000358 41 1 -0.000000304 0.000001031 0.000000446 42 1 0.000000379 -0.000000142 0.000000787 43 1 0.000000217 -0.000000886 -0.000000517 44 1 0.000000268 0.000000465 0.000001129 45 1 0.000000138 -0.000000917 -0.000000647 46 1 -0.000000112 0.000000000 -0.000000290 47 1 0.000000085 -0.000000891 -0.000000741 48 1 -0.000000152 0.000000004 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.86D-11 DEPred=-1.05D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.46221848D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 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-0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.080195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671833 2.621709 2 9 0 -3.554166 -0.958763 1.771971 3 9 0 -6.963783 -0.889621 -1.441930 4 8 0 -0.771347 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745696 6 7 0 1.547138 -1.082996 0.259977 7 7 0 -1.827007 2.687795 -0.372885 8 7 0 -3.686370 3.488530 0.624272 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218926 2.462677 1.314805 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805267 3.579434 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959572 -0.086082 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153740 0.318146 -1.390283 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965737 1.199981 -1.302744 39 1 0 -2.690566 0.027768 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104448 -0.247472 -3.140511 42 1 0 -3.640792 2.041831 2.216518 43 1 0 3.077528 -1.238504 3.243620 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052004 2.235705 46 1 0 3.029790 -0.028324 -1.369638 47 1 0 7.251798 -0.321679 1.220371 48 1 0 5.173429 0.698157 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059374 4.790868 7 N 5.881580 4.569559 6.350372 2.794802 1.350379 8 N 7.089619 4.594899 5.846266 4.737955 2.188973 9 N 9.349290 12.781289 15.664391 9.398596 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933946 4.302824 5.604726 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788782 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599003 11.068319 5.074722 6.554349 25 C 7.021856 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710995 27 C 4.964232 7.993885 10.970886 4.760765 6.591996 28 C 6.083331 9.967774 13.469718 7.361045 8.720230 29 C 6.283833 9.351896 12.177673 5.927710 7.744647 30 C 6.763164 10.262516 13.379632 7.139473 8.738381 31 C 8.188649 11.647218 14.626434 8.360956 9.972910 32 H 2.800027 2.384949 6.071039 3.308501 4.055947 33 H 3.263177 3.879402 7.413987 2.555992 2.075308 34 H 3.271471 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893428 4.681419 7.093375 3.842264 5.910776 38 H 5.155366 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761697 3.034582 5.746296 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591288 44 H 7.968122 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696709 12.641320 6.965193 7.982991 46 H 4.883530 7.354175 10.030880 3.813595 5.903823 47 H 6.790836 10.838773 14.473878 8.408012 9.645203 48 H 7.106841 9.817251 12.278596 6.077091 8.032468 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634640 12.740136 0.000000 10 C 3.179293 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441431 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119678 11.709761 1.531702 14 C 3.005868 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527076 16 C 5.492512 4.138800 4.269162 12.831145 2.571201 17 C 5.436372 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032821 4.720266 14.123171 3.861224 20 C 6.778789 4.599149 4.873437 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986715 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822393 6.432184 8.561852 4.835151 5.497377 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441853 9.605067 3.512156 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928087 10.926734 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045059 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260154 6.373504 7.828251 10.151663 3.496611 38 H 3.737462 1.954486 4.043846 9.561801 1.929022 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569075 5.850882 5.236980 14.979461 4.725561 41 H 7.516982 5.197804 5.490195 13.818169 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130103 2.102444 2.147869 11.945225 4.873143 45 H 4.091332 8.317824 10.046678 5.636958 7.075455 46 H 2.442588 5.653256 7.839053 5.658782 4.695863 47 H 5.834818 9.696397 11.598127 3.486759 8.845932 48 H 4.840887 7.556559 9.770856 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798991 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637908 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362871 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958957 8.211046 6.628856 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580769 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065601 6.081782 4.610947 3.695192 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379102 8.447620 6.965358 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257721 5.179114 4.750254 26 C 9.090149 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967673 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051836 5.697012 13.031870 12.416594 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448030 5.721977 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979489 36 H 3.405854 2.965025 5.338906 4.190253 3.825057 37 H 4.581054 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885441 4.845003 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598906 7.064414 3.955758 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233685 9.480852 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087235 4.657330 12.584800 12.469896 48 H 9.665538 8.670939 4.626316 10.889426 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909264 3.766182 9.655547 1.402996 7.705279 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056382 4.950157 10.877011 2.424381 8.658271 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244025 6.622180 13.321774 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577223 5.089498 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303192 4.142000 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883923 4.799563 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242774 4.021109 8.730732 2.146168 6.928718 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348556 5.891260 11.011167 3.410030 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126236 8.077304 7.504472 8.383432 33 H 5.683143 4.819707 6.764296 6.054476 6.927085 34 H 6.965102 6.346844 8.177167 7.655781 8.485118 35 H 6.172719 4.650622 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517090 5.586047 7.614782 6.830816 7.755657 38 H 6.852673 5.113907 7.689465 6.183308 7.402094 39 H 8.698086 6.868167 9.566560 7.931479 9.229650 40 H 11.132542 10.166390 12.354935 11.488465 12.522099 41 H 11.131426 9.359367 12.045106 10.421788 11.726095 42 H 9.227409 8.454243 10.345857 9.660430 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140524 10.438771 8.973549 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629358 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531636 42 H 11.823677 4.719348 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580339 5.216324 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000673 6.630318 46 H 4.602419 5.546953 4.307049 5.827685 3.809109 47 H 2.670549 8.961733 7.668994 9.029404 8.124983 48 H 2.672844 8.031253 6.531294 8.177502 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634549 2.417974 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754097 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239773 4.198410 43 H 6.851318 5.681490 6.554664 8.256401 9.349852 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965611 6.714169 7.399057 9.219556 11.192509 46 H 5.501260 4.985495 4.180604 5.836425 9.387933 47 H 9.694029 8.522926 8.729802 10.630685 13.272391 48 H 7.810874 7.253035 6.257805 7.893425 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300172 2.293897 10.228355 0.000000 46 H 8.327656 7.851288 4.769587 7.336106 4.296035 47 H 13.103420 11.190488 4.728492 11.396095 2.463271 48 H 10.347334 10.043457 6.330142 8.910718 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837696367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294087292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3178 2887. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3341 2798. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000093 -0.000000424 -0.000000357 2 9 0.000000105 -0.000000042 0.000000129 3 9 -0.000000195 0.000000875 0.000000512 4 8 0.000000006 0.000000282 0.000000154 5 7 0.000000144 0.000000124 0.000000625 6 7 -0.000000189 -0.000000068 -0.000000364 7 7 0.000000165 0.000000095 0.000000418 8 7 0.000000225 -0.000000111 0.000000954 9 7 -0.000000084 -0.000000416 -0.000000585 10 6 -0.000000011 0.000000098 0.000000079 11 6 -0.000000149 0.000000086 -0.000000216 12 6 0.000000213 -0.000000149 0.000000301 13 6 -0.000000109 0.000000348 0.000000209 14 6 -0.000000272 0.000000207 -0.000000431 15 6 0.000000115 -0.000000388 -0.000000362 16 6 -0.000000029 0.000000238 0.000000279 17 6 -0.000000202 0.000000624 0.000000287 18 6 -0.000000069 -0.000000437 -0.000000480 19 6 -0.000000031 0.000000413 0.000000356 20 6 -0.000000228 0.000000808 0.000000412 21 6 0.000000371 0.000000110 0.000000958 22 6 0.000000158 -0.000000822 -0.000000340 23 6 -0.000000173 0.000000695 0.000000357 24 6 0.000000097 -0.000000418 -0.000000441 25 6 0.000000522 0.000000539 0.000001151 26 6 0.000000072 -0.000000702 -0.000000558 27 6 -0.000000120 -0.000000223 -0.000000427 28 6 0.000000032 -0.000000677 -0.000000603 29 6 -0.000000032 -0.000000201 -0.000000428 30 6 0.000000024 -0.000000396 -0.000000576 31 6 -0.000000065 -0.000000495 -0.000000616 32 1 -0.000000076 -0.000000055 -0.000000224 33 1 0.000000229 -0.000000204 0.000000241 34 1 0.000000233 -0.000000252 0.000000242 35 1 -0.000000347 0.000000305 -0.000000366 36 1 -0.000000347 0.000000407 -0.000000320 37 1 -0.000000360 0.000000147 -0.000000605 38 1 -0.000000012 0.000000339 0.000000353 39 1 -0.000000235 0.000000692 0.000000281 40 1 -0.000000010 0.000000329 0.000000344 41 1 -0.000000312 0.000001031 0.000000452 42 1 0.000000421 -0.000000087 0.000000703 43 1 0.000000205 -0.000000913 -0.000000515 44 1 0.000000285 0.000000462 0.000001079 45 1 0.000000124 -0.000000855 -0.000000703 46 1 -0.000000131 -0.000000033 -0.000000273 47 1 0.000000110 -0.000000865 -0.000000734 48 1 -0.000000159 -0.000000018 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001151 RMS 0.000000419 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 0.000000039 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 3.50D-11 DEPred=-1.08D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.15707969D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.161812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671839 2.621703 2 9 0 -3.554164 -0.958773 1.771965 3 9 0 -6.963783 -0.889612 -1.441932 4 8 0 -0.771346 0.245918 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372874 8 7 0 -3.686369 3.488527 0.624291 9 7 0 8.584636 0.992323 -1.721472 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423574 -0.236788 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391402 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668769 -0.737677 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656738 1.224543 27 6 0 3.959579 -0.086130 -0.813462 28 6 0 6.326035 -0.253741 0.657981 29 6 0 5.153748 0.318096 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243928 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149660 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677199 -1.356498 37 1 0 -0.434536 -3.527913 -0.590888 38 1 0 -0.965735 1.199987 -1.302738 39 1 0 -2.690567 0.027781 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104450 -0.247454 -3.140511 42 1 0 -3.640788 2.041822 2.216532 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874534 4.321619 -1.181318 45 1 0 5.129657 -1.051913 2.235738 46 1 0 3.029803 -0.028406 -1.369669 47 1 0 7.251785 -0.321595 1.220401 48 1 0 5.173442 0.698068 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322108 8.681570 3.059373 4.790866 7 N 5.881575 4.569559 6.350369 2.794802 1.350379 8 N 7.089612 4.594901 5.846266 4.737957 2.188973 9 N 9.349292 12.781289 15.664391 9.398595 11.012354 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813387 12 C 3.595795 2.905840 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155613 6.402101 2.813291 4.995240 15 C 1.751119 4.152742 7.824661 2.990881 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235586 9.933946 4.302822 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050911 5.788778 23 C 7.489450 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068319 5.074720 6.554346 25 C 7.021850 5.085918 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710970 27 C 4.964234 7.993891 10.970889 4.760773 6.592023 28 C 6.083332 9.967767 13.469715 7.361037 8.720209 29 C 6.283836 9.351902 12.177676 5.927716 7.744671 30 C 6.763166 10.262516 13.379632 7.139472 8.738383 31 C 8.188651 11.647217 14.626433 8.360955 9.972913 32 H 2.800027 2.384946 6.071039 3.308501 4.055945 33 H 3.263171 3.879402 7.413987 2.555991 2.075309 34 H 3.271464 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993952 6.957211 2.513476 5.170053 36 H 4.824479 3.980757 5.472920 3.098701 5.121837 37 H 3.893430 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326634 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761688 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798773 11.086207 6.084874 6.591286 44 H 7.968116 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696696 12.641318 6.965181 7.982948 46 H 4.883532 7.354188 10.030886 3.813614 5.903875 47 H 6.790837 10.838762 14.473874 8.408001 9.645170 48 H 7.106843 9.817261 12.278600 6.077103 8.032510 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634645 12.740141 0.000000 10 C 3.179291 2.946703 4.380059 10.275986 0.000000 11 C 2.480918 4.441429 5.821286 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005869 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891481 6.452980 8.858219 2.527075 16 C 5.492511 4.138799 4.269162 12.831145 2.571201 17 C 5.436372 3.613943 4.437415 12.071056 2.543257 18 C 1.375044 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032818 4.720266 14.123171 3.861225 20 C 6.778790 4.599146 4.873437 13.423851 3.838360 21 C 6.033224 2.199186 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754728 4.038002 26 C 3.732185 7.880304 9.758237 4.832391 6.767385 27 C 2.822389 6.432214 8.561882 4.835151 5.497384 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441881 9.605097 3.512157 6.788267 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663378 11.766428 1.163035 9.183521 32 H 3.327502 4.929213 5.928085 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330946 2.162198 34 H 3.973509 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454533 6.747543 11.012160 2.760224 37 H 3.260157 6.373504 7.828251 10.151660 3.496611 38 H 3.737460 1.954486 4.043848 9.561801 1.929021 39 H 5.191934 3.529779 4.784936 11.344979 2.702396 40 H 7.569074 5.850880 5.236981 14.979461 4.725561 41 H 7.516984 5.197801 5.490195 13.818168 4.710259 42 H 6.364525 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130102 2.102444 2.147869 11.945231 4.873143 45 H 4.091339 8.317781 10.046625 5.636957 7.075444 46 H 2.442578 5.653315 7.839111 5.658782 4.695879 47 H 5.834822 9.696363 11.598086 3.486759 8.845922 48 H 4.840882 7.556608 9.770908 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798990 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003259 6.466714 6.132154 26 C 6.151218 6.637889 8.276401 6.579995 4.721819 27 C 5.188900 5.691316 6.947883 5.362854 4.108235 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958974 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676712 6.294983 31 C 8.887421 9.217868 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700776 6.235153 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180841 6.979217 45 H 6.339373 6.839629 8.562704 6.878870 4.850325 46 H 4.528521 5.065640 6.081793 4.610913 3.695187 47 H 8.283088 8.673890 10.361678 8.624000 6.869061 48 H 7.013773 7.379131 8.447628 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802412 4.128209 4.726018 22 C 6.631153 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750254 26 C 9.090143 9.070489 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579858 3.813007 4.066254 5.604465 4.979493 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332202 5.546784 5.559260 38 H 3.984458 2.885442 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064408 3.955762 5.098711 43 H 7.547693 8.272067 2.218150 8.899715 9.537153 44 H 5.461506 4.629230 7.980418 5.938691 5.163160 45 H 9.233677 9.480849 2.741200 10.605512 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216982 11.087231 4.657331 12.584793 12.469893 48 H 9.665547 8.670945 4.626316 10.889432 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962363 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909290 3.766187 9.655550 1.402996 7.705311 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056408 4.950161 10.877014 2.424381 8.658301 30 C 10.014958 5.216380 12.062681 2.800119 9.744617 31 C 11.244027 6.622183 13.321774 4.229539 10.822224 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568848 3.887184 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380502 7.494788 38 H 3.677342 5.577220 5.089499 5.509242 3.140627 39 H 4.578567 7.200833 3.377343 7.303193 4.142001 40 H 4.608506 8.508618 2.163202 9.947129 5.903386 41 H 5.545265 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883916 4.799567 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473987 5.779870 8.548408 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557769 46 H 7.242826 4.021114 8.730739 2.146168 6.928779 47 H 10.834980 5.085873 13.139140 3.409993 10.907921 48 H 9.348601 5.891265 11.011172 3.410030 8.717569 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683119 4.819732 6.764277 6.054498 6.927086 34 H 6.965084 6.346862 8.177152 7.655797 8.485120 35 H 6.172733 4.650601 7.109580 5.830334 6.966608 36 H 7.656123 6.331362 8.708011 7.563905 8.671661 37 H 6.517114 5.586024 7.614801 6.830795 7.755656 38 H 6.852657 5.113923 7.689451 6.183322 7.402093 39 H 8.698084 6.868172 9.566558 7.931482 9.229651 40 H 11.132537 10.166394 12.354931 11.488469 12.522098 41 H 11.131426 9.359370 12.045105 10.421790 11.726095 42 H 9.227381 8.454267 10.345833 9.660453 10.545993 43 H 2.935380 4.308818 4.267097 5.311023 5.297216 44 H 9.726282 8.140557 10.438745 8.973582 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563014 4.032641 2.547378 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472631 40 H 13.870785 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823679 4.719347 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216320 5.924737 44 H 11.079101 6.855831 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916258 7.000640 6.630345 46 H 4.602419 5.546945 4.307099 5.827719 3.809068 47 H 2.670549 8.961738 7.668964 9.029381 8.125000 48 H 2.672845 8.031246 6.531330 8.177528 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417975 0.000000 40 H 5.014509 6.217107 6.009885 4.953523 0.000000 41 H 4.478889 6.250607 4.754099 2.505922 4.300761 42 H 6.201186 7.013103 4.499984 5.239775 4.198415 43 H 6.851317 5.681490 6.554663 8.256402 9.349849 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965637 6.714212 7.399032 9.219554 11.192502 46 H 5.501228 4.985448 4.180640 5.836434 9.387941 47 H 9.694046 8.522956 8.729781 10.630681 13.272384 48 H 7.810847 7.252999 6.257831 7.893430 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448614 4.162932 9.269422 0.000000 45 H 11.588277 9.300123 2.293881 10.228304 0.000000 46 H 8.327661 7.851336 4.769597 7.336170 4.296035 47 H 13.103419 11.190450 4.728488 11.396053 2.463270 48 H 10.347336 10.043498 6.330153 8.910776 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838399035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294790097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1404 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000785 -0.000000404 2 9 0.000000081 -0.000000034 0.000000214 3 9 -0.000000210 0.000000868 0.000000494 4 8 -0.000000197 0.000000286 0.000000108 5 7 0.000000366 -0.000000075 0.000000552 6 7 0.000000074 -0.000000362 -0.000000322 7 7 0.000000285 0.000000387 0.000001026 8 7 0.000000575 0.000000554 0.000001133 9 7 -0.000000046 -0.000000454 -0.000000642 10 6 -0.000000025 0.000000181 0.000000142 11 6 -0.000000053 -0.000000071 -0.000000203 12 6 0.000000141 -0.000000028 0.000000274 13 6 -0.000000016 0.000000326 0.000000206 14 6 -0.000000319 0.000000256 -0.000000358 15 6 -0.000000178 -0.000000012 -0.000000246 16 6 0.000000008 0.000000243 0.000000186 17 6 -0.000000145 0.000000625 0.000000304 18 6 0.000000130 -0.000000476 -0.000000375 19 6 -0.000000075 0.000000415 0.000000311 20 6 -0.000000221 0.000000807 0.000000365 21 6 0.000000316 -0.000000095 0.000000581 22 6 0.000000090 -0.000000493 -0.000000560 23 6 -0.000000147 0.000000700 0.000000464 24 6 -0.000000078 -0.000000487 -0.000000504 25 6 -0.000000014 0.000000020 0.000000707 26 6 0.000000063 -0.000000684 -0.000000638 27 6 -0.000000027 -0.000000187 -0.000000332 28 6 0.000000071 -0.000000707 -0.000000664 29 6 -0.000000160 -0.000000194 -0.000000405 30 6 -0.000000084 -0.000000486 -0.000000517 31 6 -0.000000028 -0.000000381 -0.000000552 32 1 -0.000000050 -0.000000103 -0.000000232 33 1 0.000000194 -0.000000206 0.000000238 34 1 0.000000233 -0.000000224 0.000000254 35 1 -0.000000320 0.000000323 -0.000000403 36 1 -0.000000354 0.000000399 -0.000000333 37 1 -0.000000347 0.000000130 -0.000000632 38 1 -0.000000006 0.000000299 0.000000305 39 1 -0.000000213 0.000000717 0.000000262 40 1 0.000000005 0.000000330 0.000000357 41 1 -0.000000304 0.000001031 0.000000445 42 1 0.000000379 -0.000000144 0.000000787 43 1 0.000000215 -0.000000878 -0.000000514 44 1 0.000000271 0.000000467 0.000001136 45 1 0.000000140 -0.000000915 -0.000000646 46 1 -0.000000109 0.000000000 -0.000000288 47 1 0.000000091 -0.000000891 -0.000000738 48 1 -0.000000152 0.000000004 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001136 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000045 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 8.64D-12 DEPred=-1.16D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.39107469D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 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0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00004 0.00004 -2.95720 D90 0.18734 0.00000 0.00000 0.00004 0.00004 0.18738 D91 0.20193 0.00000 0.00000 0.00005 0.00005 0.20198 D92 -2.93667 0.00000 0.00000 0.00005 0.00005 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.319660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671835 2.621709 2 9 0 -3.554166 -0.958762 1.771971 3 9 0 -6.963782 -0.889622 -1.441930 4 8 0 -0.771348 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745697 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827007 2.687796 -0.372885 8 7 0 -3.686370 3.488530 0.624272 9 7 0 8.584635 0.992330 -1.721468 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931950 -0.771247 0.483800 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275577 -0.934680 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218926 2.462678 1.314805 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579434 -0.398390 26 6 0 5.127246 -0.656786 1.224526 27 6 0 3.959572 -0.086083 -0.813444 28 6 0 6.326043 -0.253787 0.657965 29 6 0 5.153740 0.318145 -1.390283 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243925 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149656 34 1 0 -1.717345 0.385043 1.985321 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356486 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965737 1.199981 -1.302744 39 1 0 -2.690566 0.027767 -2.526459 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104448 -0.247473 -3.140511 42 1 0 -3.640792 2.041831 2.216519 43 1 0 3.077528 -1.238504 3.243620 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052004 2.235705 46 1 0 3.029791 -0.028325 -1.369638 47 1 0 7.251798 -0.321679 1.220371 48 1 0 5.173429 0.698156 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998691 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790869 7 N 5.881581 4.569559 6.350373 2.794802 1.350379 8 N 7.089621 4.594900 5.846267 4.737955 2.188973 9 N 9.349290 12.781289 15.664391 9.398597 11.012351 10 C 3.820458 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366440 2.394038 3.813389 12 C 3.595801 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402098 2.813290 4.995240 15 C 1.751119 4.152745 7.824661 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235590 9.933946 4.302825 5.604726 19 C 6.536343 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875438 3.468089 5.732491 4.168685 1.342215 22 C 1.714180 5.991262 10.126174 5.050913 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599004 11.068319 5.074722 6.554349 25 C 7.021857 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703896 12.383746 6.452153 7.710995 27 C 4.964232 7.993885 10.970886 4.760765 6.591997 28 C 6.083331 9.967774 13.469718 7.361045 8.720230 29 C 6.283833 9.351897 12.177673 5.927710 7.744647 30 C 6.763164 10.262517 13.379632 7.139473 8.738381 31 C 8.188649 11.647218 14.626433 8.360957 9.972910 32 H 2.800027 2.384950 6.071040 3.308501 4.055947 33 H 3.263178 3.879402 7.413987 2.555992 2.075308 34 H 3.271472 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824477 3.980759 5.472917 3.098700 5.121837 37 H 3.893428 4.681419 7.093375 3.842264 5.910777 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326631 3.857007 40 H 6.952597 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761442 5.393759 42 H 5.761698 3.034582 5.746297 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968123 6.088211 6.629240 4.586615 3.127187 45 H 4.444326 8.696710 12.641320 6.965193 7.982991 46 H 4.883530 7.354176 10.030880 3.813595 5.903824 47 H 6.790836 10.838773 14.473878 8.408012 9.645203 48 H 7.106841 9.817251 12.278596 6.077092 8.032468 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634640 12.740136 0.000000 10 C 3.179293 2.946704 4.380059 10.275986 0.000000 11 C 2.480918 4.441431 5.821287 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312941 4.119679 11.709761 1.531702 14 C 3.005867 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138801 4.269162 12.831145 2.571201 17 C 5.436371 3.613947 4.437415 12.071055 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032821 4.720267 14.123171 3.861224 20 C 6.778789 4.599150 4.873438 13.423851 3.838359 21 C 6.033228 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202487 4.986716 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822393 6.432184 8.561853 4.835151 5.497377 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869071 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327501 4.929216 5.928087 10.926734 2.142094 33 H 2.953558 2.712288 4.211968 9.330943 2.162198 34 H 3.973513 3.297852 3.919329 10.965394 2.202718 35 H 2.756945 5.282491 7.045059 9.256722 2.813202 36 H 4.037639 5.454535 6.747543 11.012164 2.760225 37 H 3.260154 6.373504 7.828251 10.151663 3.496611 38 H 3.737463 1.954486 4.043846 9.561802 1.929022 39 H 5.191932 3.529783 4.784936 11.344978 2.702396 40 H 7.569076 5.850882 5.236981 14.979462 4.725561 41 H 7.516982 5.197805 5.490196 13.818168 4.710258 42 H 6.364529 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130104 2.102444 2.147869 11.945225 4.873143 45 H 4.091332 8.317824 10.046678 5.636958 7.075455 46 H 2.442587 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696397 11.598127 3.486759 8.845932 48 H 4.840887 7.556559 9.770856 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878693 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396479 5.990204 5.385980 22 C 3.912637 4.480868 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362870 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958957 8.211046 6.628856 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959782 2.864006 3.700773 6.235152 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528529 5.065602 6.081782 4.610946 3.695192 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379102 8.447620 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802418 4.128207 4.726016 22 C 6.631156 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579967 4.102869 7.257722 5.179114 4.750254 26 C 9.090149 9.070491 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272512 10.047957 3.777795 11.631091 11.431685 29 C 9.340703 8.603731 3.756219 10.622167 9.967673 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697012 13.031870 12.416594 32 H 2.753926 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570091 5.448030 5.721977 34 H 2.914798 4.173433 4.657472 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604464 4.979488 36 H 3.405854 2.965025 5.338906 4.190253 3.825056 37 H 4.581054 4.600168 4.332199 5.546785 5.559257 38 H 3.984457 2.885440 4.845003 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316700 4.598907 7.064414 3.955758 5.098708 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233686 9.480852 2.741198 10.605519 10.828771 46 H 7.242444 6.469273 2.659850 8.498593 7.836122 47 H 11.216990 11.087235 4.657330 12.584800 12.469896 48 H 9.665539 8.670939 4.626316 10.889426 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713791 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909264 3.766182 9.655546 1.402996 7.705280 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056383 4.950157 10.877011 2.424381 8.658271 30 C 10.014957 5.216377 12.062681 2.800118 9.744615 31 C 11.244025 6.622180 13.321774 4.229539 10.822220 32 H 4.794932 4.236353 4.838303 5.688421 5.922338 33 H 3.253466 3.760958 6.105836 4.568851 3.887185 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296461 4.862257 5.744741 4.853031 6.445232 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380499 7.494787 38 H 3.677340 5.577224 5.089498 5.509245 3.140624 39 H 4.578566 7.200832 3.377344 7.303192 4.142000 40 H 4.608504 8.508621 2.163202 9.947130 5.903385 41 H 5.545264 9.382660 2.145225 9.744563 5.239338 42 H 1.080819 6.883923 4.799563 8.189710 3.146438 43 H 7.554099 1.081048 9.791566 2.946808 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242775 4.021109 8.730732 2.146168 6.928719 47 H 10.835019 5.085874 13.139144 3.409993 10.907962 48 H 9.348557 5.891260 11.011167 3.410030 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683143 4.819708 6.764297 6.054476 6.927085 34 H 6.965103 6.346845 8.177167 7.655782 8.485119 35 H 6.172719 4.650621 7.109570 5.830352 6.966612 36 H 7.656110 6.331378 8.708001 7.563921 8.671664 37 H 6.517090 5.586046 7.614782 6.830816 7.755657 38 H 6.852673 5.113908 7.689465 6.183309 7.402094 39 H 8.698085 6.868167 9.566559 7.931479 9.229650 40 H 11.132542 10.166390 12.354936 11.488466 12.522099 41 H 11.131426 9.359367 12.045106 10.421787 11.726095 42 H 9.227410 8.454244 10.345857 9.660430 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140524 10.438771 8.973550 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845517 2.588696 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857328 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467149 39 H 10.368894 4.279432 4.505828 4.629358 3.472625 40 H 13.870786 4.519249 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176301 5.531636 42 H 11.823677 4.719349 3.650929 2.549127 6.701419 43 H 6.632342 5.176370 4.580339 5.216324 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000673 6.630318 46 H 4.602419 5.546953 4.307050 5.827686 3.809108 47 H 2.670549 8.961733 7.668994 9.029404 8.124983 48 H 2.672844 8.031253 6.531294 8.177502 6.058495 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417974 0.000000 40 H 5.014509 6.217109 6.009883 4.953523 0.000000 41 H 4.478885 6.250603 4.754097 2.505922 4.300761 42 H 6.201183 7.013104 4.499982 5.239773 4.198411 43 H 6.851318 5.681490 6.554665 8.256401 9.349853 44 H 7.084248 8.241197 3.660987 4.503365 6.693394 45 H 7.965612 6.714169 7.399057 9.219555 11.192510 46 H 5.501259 4.985494 4.180604 5.836425 9.387933 47 H 9.694029 8.522926 8.729803 10.630685 13.272392 48 H 7.810873 7.253035 6.257806 7.893425 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546613 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300172 2.293897 10.228355 0.000000 46 H 8.327656 7.851289 4.769587 7.336106 4.296035 47 H 13.103420 11.190488 4.728492 11.396095 2.463271 48 H 10.347333 10.043458 6.330142 8.910718 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836940507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293331493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2394 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2609 2151. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000000290 -0.000000340 2 9 0.000000116 -0.000000042 0.000000105 3 9 -0.000000199 0.000000873 0.000000511 4 8 0.000000061 0.000000305 0.000000157 5 7 0.000000150 0.000000148 0.000000621 6 7 -0.000000194 0.000000016 -0.000000353 7 7 0.000000099 -0.000000009 0.000000301 8 7 0.000000110 -0.000000246 0.000000863 9 7 -0.000000083 -0.000000418 -0.000000586 10 6 -0.000000019 0.000000105 0.000000075 11 6 -0.000000146 0.000000094 -0.000000215 12 6 0.000000222 -0.000000167 0.000000307 13 6 -0.000000139 0.000000343 0.000000237 14 6 -0.000000280 0.000000202 -0.000000442 15 6 0.000000131 -0.000000512 -0.000000371 16 6 -0.000000028 0.000000235 0.000000302 17 6 -0.000000219 0.000000622 0.000000267 18 6 -0.000000075 -0.000000402 -0.000000470 19 6 -0.000000028 0.000000412 0.000000357 20 6 -0.000000228 0.000000809 0.000000412 21 6 0.000000407 0.000000163 0.000001030 22 6 0.000000182 -0.000000920 -0.000000366 23 6 -0.000000172 0.000000697 0.000000352 24 6 0.000000092 -0.000000409 -0.000000432 25 6 0.000000674 0.000000673 0.000001284 26 6 0.000000077 -0.000000704 -0.000000563 27 6 -0.000000117 -0.000000218 -0.000000427 28 6 0.000000032 -0.000000669 -0.000000613 29 6 -0.000000020 -0.000000205 -0.000000427 30 6 0.000000023 -0.000000400 -0.000000569 31 6 -0.000000076 -0.000000496 -0.000000610 32 1 -0.000000089 -0.000000046 -0.000000217 33 1 0.000000230 -0.000000204 0.000000238 34 1 0.000000234 -0.000000258 0.000000241 35 1 -0.000000346 0.000000304 -0.000000366 36 1 -0.000000350 0.000000405 -0.000000324 37 1 -0.000000359 0.000000146 -0.000000602 38 1 -0.000000005 0.000000343 0.000000364 39 1 -0.000000243 0.000000686 0.000000283 40 1 -0.000000011 0.000000329 0.000000345 41 1 -0.000000312 0.000001031 0.000000453 42 1 0.000000421 -0.000000085 0.000000703 43 1 0.000000208 -0.000000924 -0.000000519 44 1 0.000000281 0.000000458 0.000001071 45 1 0.000000122 -0.000000857 -0.000000703 46 1 -0.000000134 -0.000000033 -0.000000275 47 1 0.000000105 -0.000000865 -0.000000737 48 1 -0.000000160 -0.000000018 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000053 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -5.50D-11 DEPred=-1.32D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.53709839D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01758 D11 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.601083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671837 2.621704 2 9 0 -3.554164 -0.958774 1.771965 3 9 0 -6.963783 -0.889612 -1.441932 4 8 0 -0.771345 0.245918 -1.229451 5 7 0 -2.101967 1.983026 0.745706 6 7 0 1.547138 -1.082994 0.259974 7 7 0 -1.827008 2.687795 -0.372874 8 7 0 -3.686369 3.488526 0.624290 9 7 0 8.584636 0.992322 -1.721472 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349059 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548623 -0.906792 15 6 0 0.480110 -1.430934 0.907695 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423574 -0.236788 -1.772293 18 6 0 2.643291 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761711 -0.391401 -2.121648 21 6 0 -3.218923 2.462672 1.314820 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668770 -0.737677 -1.129736 24 6 0 3.928008 -0.574165 0.501537 25 6 0 -2.805266 3.579437 -0.398371 26 6 0 5.127238 -0.656738 1.224543 27 6 0 3.959579 -0.086129 -0.813462 28 6 0 6.326035 -0.253741 0.657981 29 6 0 5.153748 0.318096 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243928 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293426 1.048733 1.149660 34 1 0 -1.717344 0.385032 1.985321 35 1 0 -0.124129 -2.144600 -1.658519 36 1 0 -1.791735 -2.677200 -1.356498 37 1 0 -0.434536 -3.527914 -0.590888 38 1 0 -0.965734 1.199987 -1.302738 39 1 0 -2.690568 0.027781 -2.526459 40 1 0 -5.988684 -1.203349 0.958384 41 1 0 -5.104450 -0.247454 -3.140511 42 1 0 -3.640788 2.041822 2.216532 43 1 0 3.077525 -1.238518 3.243617 44 1 0 -2.874533 4.321619 -1.181318 45 1 0 5.129657 -1.051914 2.235738 46 1 0 3.029803 -0.028405 -1.369669 47 1 0 7.251785 -0.321596 1.220401 48 1 0 5.173443 0.698069 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440682 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266598 6.299275 0.000000 5 N 4.998681 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322107 8.681570 3.059372 4.790865 7 N 5.881574 4.569559 6.350369 2.794801 1.350379 8 N 7.089610 4.594901 5.846265 4.737957 2.188973 9 N 9.349292 12.781288 15.664391 9.398595 11.012354 10 C 3.820454 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366441 2.394038 3.813387 12 C 3.595793 2.905840 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155612 6.402101 2.813291 4.995240 15 C 1.751119 4.152741 7.824661 2.990880 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317148 17 C 6.224927 3.619403 3.615024 2.749909 3.607567 18 C 2.538546 6.235585 9.933946 4.302822 5.604721 19 C 6.536339 2.339566 2.346901 4.867276 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575353 21 C 5.875427 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991257 10.126173 5.050910 5.788778 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599000 11.068319 5.074719 6.554346 25 C 7.021848 5.085918 6.193116 3.992478 2.086161 26 C 4.709569 8.703886 12.383744 6.452144 7.710970 27 C 4.964234 7.993890 10.970889 4.760772 6.592022 28 C 6.083332 9.967766 13.469715 7.361037 8.720209 29 C 6.283835 9.351901 12.177676 5.927716 7.744671 30 C 6.763166 10.262515 13.379633 7.139471 8.738382 31 C 8.188651 11.647217 14.626434 8.360955 9.972913 32 H 2.800027 2.384945 6.071039 3.308501 4.055945 33 H 3.263169 3.879402 7.413987 2.555991 2.075309 34 H 3.271462 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993951 6.957211 2.513477 5.170053 36 H 4.824479 3.980756 5.472920 3.098701 5.121836 37 H 3.893431 4.681414 7.093376 3.842266 5.910776 38 H 5.155361 4.562238 6.353140 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326634 3.857006 40 H 6.952592 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761686 3.034587 5.746299 4.830504 2.129497 43 H 2.451893 6.798773 11.086206 6.084874 6.591286 44 H 7.968114 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696695 12.641317 6.965180 7.982948 46 H 4.883532 7.354187 10.030886 3.813613 5.903874 47 H 6.790837 10.838761 14.473874 8.408000 9.645170 48 H 7.106843 9.817260 12.278600 6.077102 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634645 12.740141 0.000000 10 C 3.179291 2.946702 4.380059 10.275986 0.000000 11 C 2.480918 4.441429 5.821285 10.016625 1.556886 12 C 3.535542 2.417334 3.596274 10.313188 1.549554 13 C 4.624162 3.312938 4.119678 11.709761 1.531703 14 C 3.005869 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492510 4.138798 4.269162 12.831145 2.571201 17 C 5.436372 3.613943 4.437413 12.071056 2.543257 18 C 1.375044 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032818 4.720266 14.123171 3.861225 20 C 6.778790 4.599145 4.873436 13.423852 3.838360 21 C 6.033223 2.199186 1.322011 12.276196 3.504231 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202483 4.986714 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754727 4.038001 26 C 3.732185 7.880304 9.758237 4.832391 6.767384 27 C 2.822389 6.432213 8.561882 4.835151 5.497384 28 C 4.866614 8.728540 10.688963 3.509380 7.856292 29 C 4.206436 7.441881 9.605097 3.512157 6.788266 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455177 9.663378 11.766428 1.163035 9.183521 32 H 3.327502 4.929213 5.928084 10.926734 2.142093 33 H 2.953553 2.712289 4.211967 9.330946 2.162197 34 H 3.973509 3.297852 3.919329 10.965396 2.202718 35 H 2.756947 5.282493 7.045061 9.256718 2.813203 36 H 4.037640 5.454533 6.747543 11.012160 2.760225 37 H 3.260158 6.373503 7.828250 10.151660 3.496611 38 H 3.737459 1.954485 4.043848 9.561801 1.929021 39 H 5.191934 3.529779 4.784935 11.344979 2.702397 40 H 7.569074 5.850880 5.236980 14.979461 4.725561 41 H 7.516984 5.197800 5.490194 13.818169 4.710259 42 H 6.364524 3.226779 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130101 2.102444 2.147869 11.945231 4.873143 45 H 4.091339 8.317781 10.046625 5.636957 7.075444 46 H 2.442578 5.653314 7.839110 5.658782 4.695878 47 H 5.834822 9.696363 11.598086 3.486759 8.845922 48 H 4.840882 7.556607 9.770907 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798990 2.525110 3.396481 5.990205 5.385978 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919870 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462953 4.003259 6.466714 6.132154 26 C 6.151218 6.637889 8.276400 6.579995 4.721819 27 C 5.188901 5.691315 6.947883 5.362854 4.108235 28 C 7.339021 7.754974 9.366532 7.651555 5.968499 29 C 6.549915 6.958974 8.211051 6.628841 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580773 4.896372 40 H 5.168283 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716213 3.426368 5.364926 6.998279 42 H 4.959781 2.864006 3.700775 6.235153 5.545708 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180841 6.979217 45 H 6.339373 6.839628 8.562704 6.878870 4.850324 46 H 4.528521 5.065640 6.081793 4.610913 3.695188 47 H 8.283088 8.673890 10.361678 8.624000 6.869061 48 H 7.013773 7.379131 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.105999 6.802412 4.128209 4.726017 22 C 6.631153 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579968 4.102870 7.257717 5.179115 4.750255 26 C 9.090142 9.070489 2.508881 10.458046 10.443118 27 C 8.026736 7.446678 2.476205 9.327945 8.824140 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340707 8.603735 3.756219 10.622170 9.967676 30 C 10.389083 9.843686 4.267622 11.710036 11.220754 31 C 11.727426 11.051836 5.697013 13.031870 12.416595 32 H 2.753923 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470817 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199275 5.170901 35 H 4.579858 3.813008 4.066254 5.604465 4.979494 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546783 5.559260 38 H 3.984458 2.885443 4.844999 5.035187 4.196733 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316703 4.598909 7.064408 3.955761 5.098710 43 H 7.547693 8.272067 2.218150 8.899715 9.537153 44 H 5.461506 4.629230 7.980417 5.938691 5.163160 45 H 9.233676 9.480849 2.741200 10.605511 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836129 47 H 11.216981 11.087231 4.657331 12.584793 12.469893 48 H 9.665546 8.670945 4.626316 10.889432 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962363 0.000000 26 C 8.910515 3.036307 11.050021 1.402751 9.138033 27 C 7.909290 3.766187 9.655550 1.402996 7.705310 28 C 9.945681 4.417375 12.136946 2.424393 9.959407 29 C 9.056407 4.950161 10.877014 2.424381 8.658301 30 C 10.014958 5.216380 12.062681 2.800119 9.744617 31 C 11.244027 6.622183 13.321774 4.229539 10.822224 32 H 4.794929 4.236353 4.838303 5.688421 5.922336 33 H 3.253465 3.760953 6.105836 4.568847 3.887184 34 H 2.649697 4.450333 5.155368 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445236 36 H 5.965826 5.804169 4.341033 6.371067 6.410207 37 H 6.875438 4.703482 5.955920 5.380503 7.494788 38 H 3.677342 5.577220 5.089500 5.509241 3.140627 39 H 4.578567 7.200834 3.377343 7.303194 4.142001 40 H 4.608506 8.508617 2.163202 9.947128 5.903387 41 H 5.545265 9.382660 2.145224 9.744565 5.239339 42 H 1.080819 6.883916 4.799566 8.189705 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779870 8.548408 1.081036 45 H 9.104900 2.747009 11.315087 2.163252 9.557768 46 H 7.242825 4.021114 8.730739 2.146168 6.928778 47 H 10.834980 5.085873 13.139140 3.409993 10.907921 48 H 9.348600 5.891265 11.011172 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683119 4.819731 6.764277 6.054497 6.927086 34 H 6.965083 6.346861 8.177152 7.655797 8.485119 35 H 6.172733 4.650602 7.109580 5.830334 6.966609 36 H 7.656123 6.331362 8.708011 7.563906 8.671661 37 H 6.517114 5.586025 7.614801 6.830796 7.755656 38 H 6.852656 5.113922 7.689450 6.183321 7.402092 39 H 8.698084 6.868172 9.566558 7.931483 9.229651 40 H 11.132536 10.166394 12.354930 11.488469 12.522098 41 H 11.131427 9.359371 12.045106 10.421790 11.726096 42 H 9.227381 8.454266 10.345833 9.660453 10.545993 43 H 2.935380 4.308818 4.267097 5.311023 5.297216 44 H 9.726282 8.140556 10.438745 8.973582 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845518 2.588692 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857324 1.774752 38 H 8.563014 4.032641 2.547378 3.469928 3.467152 39 H 10.368895 4.279434 4.505828 4.629358 3.472632 40 H 13.870785 4.519246 6.127351 4.671392 6.490543 41 H 12.856729 5.778099 6.575076 6.176300 5.531642 42 H 11.823679 4.719346 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580336 5.216320 5.924737 44 H 11.079101 6.855831 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916258 7.000640 6.630345 46 H 4.602419 5.546946 4.307098 5.827718 3.809068 47 H 2.670549 8.961738 7.668964 9.029380 8.125000 48 H 2.672845 8.031246 6.531329 8.177528 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810608 0.000000 39 H 3.081174 4.634553 2.417976 0.000000 40 H 5.014509 6.217106 6.009885 4.953523 0.000000 41 H 4.478890 6.250607 4.754100 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198414 43 H 6.851317 5.681490 6.554662 8.256403 9.349849 44 H 7.084250 8.241199 3.660989 4.503364 6.693394 45 H 7.965637 6.714211 7.399032 9.219554 11.192501 46 H 5.501228 4.985449 4.180639 5.836434 9.387941 47 H 9.694046 8.522955 8.729780 10.630682 13.272384 48 H 7.810848 7.253000 6.257830 7.893431 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425163 7.546606 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588277 9.300123 2.293881 10.228304 0.000000 46 H 8.327661 7.851335 4.769597 7.336169 4.296035 47 H 13.103419 11.190450 4.728488 11.396053 2.463270 48 H 10.347337 10.043497 6.330153 8.910775 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839390271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295781256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2776 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000000962 -0.000000425 2 9 0.000000068 -0.000000034 0.000000247 3 9 -0.000000205 0.000000869 0.000000495 4 8 -0.000000270 0.000000258 0.000000105 5 7 0.000000354 -0.000000104 0.000000557 6 7 0.000000083 -0.000000472 -0.000000337 7 7 0.000000374 0.000000522 0.000001179 8 7 0.000000725 0.000000728 0.000001255 9 7 -0.000000048 -0.000000453 -0.000000641 10 6 -0.000000015 0.000000172 0.000000146 11 6 -0.000000058 -0.000000081 -0.000000204 12 6 0.000000129 -0.000000003 0.000000269 13 6 0.000000022 0.000000333 0.000000166 14 6 -0.000000310 0.000000263 -0.000000344 15 6 -0.000000198 0.000000152 -0.000000235 16 6 0.000000009 0.000000247 0.000000154 17 6 -0.000000123 0.000000627 0.000000331 18 6 0.000000134 -0.000000523 -0.000000387 19 6 -0.000000080 0.000000415 0.000000312 20 6 -0.000000218 0.000000806 0.000000366 21 6 0.000000270 -0.000000166 0.000000487 22 6 0.000000058 -0.000000364 -0.000000527 23 6 -0.000000148 0.000000698 0.000000467 24 6 -0.000000072 -0.000000501 -0.000000511 25 6 -0.000000212 -0.000000154 0.000000532 26 6 0.000000062 -0.000000679 -0.000000633 27 6 -0.000000032 -0.000000192 -0.000000334 28 6 0.000000070 -0.000000717 -0.000000652 29 6 -0.000000173 -0.000000189 -0.000000407 30 6 -0.000000083 -0.000000483 -0.000000521 31 6 -0.000000014 -0.000000379 -0.000000561 32 1 -0.000000034 -0.000000114 -0.000000240 33 1 0.000000193 -0.000000206 0.000000241 34 1 0.000000231 -0.000000217 0.000000256 35 1 -0.000000321 0.000000324 -0.000000403 36 1 -0.000000351 0.000000402 -0.000000328 37 1 -0.000000348 0.000000131 -0.000000636 38 1 -0.000000015 0.000000294 0.000000290 39 1 -0.000000203 0.000000724 0.000000261 40 1 0.000000005 0.000000330 0.000000357 41 1 -0.000000303 0.000001031 0.000000443 42 1 0.000000379 -0.000000146 0.000000786 43 1 0.000000211 -0.000000864 -0.000000510 44 1 0.000000277 0.000000474 0.000001145 45 1 0.000000143 -0.000000912 -0.000000647 46 1 -0.000000107 -0.000000000 -0.000000287 47 1 0.000000095 -0.000000891 -0.000000736 48 1 -0.000000151 0.000000005 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000065 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.18D-11 DEPred=-1.60D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.02827981D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.106614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671837 2.621709 2 9 0 -3.554167 -0.958762 1.771971 3 9 0 -6.963782 -0.889622 -1.441931 4 8 0 -0.771348 0.245912 -1.229452 5 7 0 -2.101968 1.983031 0.745697 6 7 0 1.547139 -1.082997 0.259977 7 7 0 -1.827007 2.687796 -0.372884 8 7 0 -3.686370 3.488531 0.624273 9 7 0 8.584634 0.992331 -1.721469 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600216 0.290951 12 6 0 -1.349060 0.787615 1.042878 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803572 -2.548625 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931950 -0.771247 0.483800 17 6 0 -3.423572 -0.236799 -1.772291 18 6 0 2.643293 -0.980272 1.083771 19 6 0 -5.275577 -0.934680 0.187755 20 6 0 -4.761708 -0.391415 -2.121648 21 6 0 -3.218926 2.462678 1.314806 22 6 0 2.395880 -1.261426 2.404873 23 6 0 -5.668769 -0.737685 -1.129735 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579433 -0.398391 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959572 -0.086083 -0.813444 28 6 0 6.326043 -0.253787 0.657965 29 6 0 5.153740 0.318145 -1.390283 30 6 0 6.345015 0.238216 -0.655517 31 6 0 7.579640 0.653820 -1.243925 32 1 0 -1.545338 -2.022940 1.050774 33 1 0 -0.293427 1.048740 1.149656 34 1 0 -1.717346 0.385044 1.985321 35 1 0 -0.124130 -2.144604 -1.658511 36 1 0 -1.791735 -2.677205 -1.356485 37 1 0 -0.434534 -3.527914 -0.590876 38 1 0 -0.965738 1.199981 -1.302744 39 1 0 -2.690565 0.027767 -2.526459 40 1 0 -5.988686 -1.203343 0.958388 41 1 0 -5.104447 -0.247473 -3.140512 42 1 0 -3.640792 2.041832 2.216519 43 1 0 3.077528 -1.238504 3.243620 44 1 0 -2.874535 4.321613 -1.181341 45 1 0 5.129671 -1.052004 2.235705 46 1 0 3.029791 -0.028325 -1.369638 47 1 0 7.251799 -0.321679 1.220371 48 1 0 5.173429 0.698156 -2.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440691 0.000000 3 F 8.749959 4.686088 0.000000 4 O 4.561881 4.266598 6.299272 0.000000 5 N 4.998693 3.437479 6.055996 2.947770 0.000000 6 N 2.562567 5.322112 8.681570 3.059376 4.790870 7 N 5.881584 4.569559 6.350373 2.794803 1.350378 8 N 7.089623 4.594900 5.846269 4.737956 2.188973 9 N 9.349290 12.781290 15.664391 9.398597 11.012351 10 C 3.820459 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124266 6.366440 2.394038 3.813389 12 C 3.595804 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422604 2.827448 14 C 3.952135 4.155617 6.402098 2.813289 4.995241 15 C 1.751119 4.152746 7.824661 2.990882 4.283516 16 C 5.221351 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235591 9.933946 4.302825 5.604727 19 C 6.536344 2.339566 2.346901 4.867274 4.346968 20 C 7.380441 4.115860 2.357828 4.138257 4.575355 21 C 5.875440 3.468088 5.732491 4.168685 1.342215 22 C 1.714180 5.991263 10.126175 5.050913 5.788783 23 C 7.489453 3.597265 1.340750 4.996212 4.862263 24 C 3.978296 7.599005 11.068319 5.074723 6.554350 25 C 7.021859 5.085915 6.193115 3.992475 2.086161 26 C 4.709569 8.703897 12.383746 6.452154 7.710996 27 C 4.964232 7.993886 10.970886 4.760766 6.591997 28 C 6.083331 9.967775 13.469718 7.361046 8.720231 29 C 6.283834 9.351898 12.177673 5.927711 7.744647 30 C 6.763164 10.262517 13.379632 7.139474 8.738382 31 C 8.188649 11.647219 14.626433 8.360957 9.972910 32 H 2.800027 2.384952 6.071040 3.308501 4.055948 33 H 3.263181 3.879403 7.413987 2.555992 2.075308 34 H 3.271475 2.285879 6.394992 3.353958 2.058681 35 H 4.393229 4.993954 6.957206 2.513474 5.170051 36 H 4.824477 3.980760 5.472917 3.098700 5.121837 37 H 3.893426 4.681421 7.093375 3.842264 5.910777 38 H 5.155369 4.562237 6.353136 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326630 3.857008 40 H 6.952599 2.578492 2.609744 5.840171 5.030387 41 H 8.334068 5.200172 2.598972 4.761441 5.393760 42 H 5.761701 3.034582 5.746298 4.830503 2.129496 43 H 2.451894 6.798778 11.086208 6.084876 6.591289 44 H 7.968125 6.088210 6.629239 4.586615 3.127187 45 H 4.444326 8.696711 12.641320 6.965193 7.982992 46 H 4.883530 7.354177 10.030880 3.813596 5.903825 47 H 6.790836 10.838774 14.473878 8.408013 9.645204 48 H 7.106841 9.817252 12.278595 6.077092 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634640 12.740136 0.000000 10 C 3.179293 2.946704 4.380060 10.275986 0.000000 11 C 2.480918 4.441431 5.821288 10.016626 1.556886 12 C 3.535547 2.417334 3.596275 10.313186 1.549554 13 C 4.624163 3.312942 4.119680 11.709761 1.531702 14 C 3.005867 5.362143 6.863083 10.066803 2.545156 15 C 1.295822 4.891482 6.452983 8.858219 2.527076 16 C 5.492513 4.138801 4.269163 12.831146 2.571201 17 C 5.436371 3.613948 4.437417 12.071055 2.543256 18 C 1.375043 5.963234 7.761828 6.860034 4.371309 19 C 6.824710 5.032821 4.720268 14.123171 3.861225 20 C 6.778788 4.599151 4.873440 13.423850 3.838359 21 C 6.033229 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414443 7.920000 7.772181 4.748265 23 C 7.356620 5.202487 4.986718 14.370198 4.327774 24 C 2.446590 6.672723 8.631300 5.392572 5.466036 25 C 6.412110 1.323881 1.352939 11.754723 4.038001 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822393 6.432185 8.561853 4.835151 5.497377 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535940 10.622198 2.592457 7.869072 31 C 6.455178 9.663373 11.766424 1.163035 9.183521 32 H 3.327501 4.929217 5.928089 10.926734 2.142094 33 H 2.953559 2.712288 4.211968 9.330944 2.162198 34 H 3.973514 3.297852 3.919329 10.965395 2.202718 35 H 2.756945 5.282491 7.045059 9.256722 2.813202 36 H 4.037639 5.454535 6.747544 11.012164 2.760225 37 H 3.260153 6.373505 7.828252 10.151662 3.496611 38 H 3.737464 1.954486 4.043846 9.561803 1.929022 39 H 5.191931 3.529784 4.784938 11.344978 2.702396 40 H 7.569076 5.850882 5.236982 14.979462 4.725561 41 H 7.516982 5.197805 5.490198 13.818167 4.710258 42 H 6.364530 3.226778 2.151805 12.886825 3.901785 43 H 3.356844 7.249097 8.657722 7.743187 5.761917 44 H 7.130105 2.102444 2.147869 11.945225 4.873143 45 H 4.091332 8.317825 10.046678 5.636958 7.075456 46 H 2.442587 5.653257 7.839054 5.658782 4.695863 47 H 5.834818 9.696397 11.598127 3.486759 8.845932 48 H 4.840887 7.556559 9.770857 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481200 17 C 3.548292 3.643927 1.395742 3.599729 4.883344 18 C 3.663322 4.366461 5.851268 4.278191 2.216631 19 C 4.447794 4.372079 2.449344 4.878694 5.821728 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396480 5.990204 5.385981 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462953 4.003257 6.466711 6.132156 26 C 6.151214 6.637909 8.276406 6.579980 4.721816 27 C 5.188904 5.691297 6.947877 5.362870 4.108237 28 C 7.339019 7.754991 9.366537 7.651544 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219675 3.047596 35 H 2.160253 4.170835 3.536667 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704180 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728035 39 H 3.724197 3.888081 2.128570 3.580767 4.896369 40 H 5.168285 5.049473 3.426655 5.672217 6.472997 41 H 5.608803 5.716213 3.426368 5.364920 6.998277 42 H 4.959783 2.864006 3.700773 6.235152 5.545712 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420092 4.445600 4.796294 7.180838 6.979218 45 H 6.339365 6.839663 8.562711 6.878842 4.850319 46 H 4.528529 5.065602 6.081782 4.610946 3.695192 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013779 7.379102 8.447620 6.965357 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414271 4.105998 6.802419 4.128208 4.726017 22 C 6.631156 7.236338 1.373161 7.992098 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078859 25 C 4.579966 4.102869 7.257723 5.179113 4.750253 26 C 9.090149 9.070491 2.508880 10.458052 10.443119 27 C 8.026731 7.446672 2.476205 9.327942 8.824135 28 C 10.272512 10.047956 3.777795 11.631091 11.431685 29 C 9.340703 8.603731 3.756219 10.622167 9.967672 30 C 10.389084 9.843685 4.267621 11.710037 11.220752 31 C 11.727427 11.051835 5.697012 13.031870 12.416594 32 H 2.753927 3.832462 4.316581 3.980426 4.803246 33 H 4.122447 4.470816 3.570092 5.448030 5.721977 34 H 2.914798 4.173433 4.657473 4.199276 5.170901 35 H 4.579857 3.813002 4.066253 5.604464 4.979488 36 H 3.405854 2.965024 5.338905 4.190253 3.825055 37 H 4.581055 4.600167 4.332198 5.546785 5.559256 38 H 3.984456 2.885439 4.845005 5.035184 4.196729 39 H 3.352777 1.084464 6.519198 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316701 4.598908 7.064415 3.955759 5.098709 43 H 7.547696 8.272067 2.218150 8.899718 9.537153 44 H 5.461505 4.629231 7.980422 5.938690 5.163161 45 H 9.233686 9.480852 2.741198 10.605519 10.828771 46 H 7.242444 6.469272 2.659850 8.498593 7.836122 47 H 11.216991 11.087235 4.657330 12.584800 12.469896 48 H 9.665539 8.670938 4.626316 10.889426 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713791 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231827 7.962367 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909265 3.766182 9.655546 1.402996 7.705281 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056383 4.950157 10.877011 2.424381 8.658272 30 C 10.014958 5.216377 12.062681 2.800118 9.744616 31 C 11.244025 6.622180 13.321774 4.229539 10.822221 32 H 4.794933 4.236353 4.838304 5.688421 5.922338 33 H 3.253466 3.760959 6.105836 4.568852 3.887185 34 H 2.649698 4.450339 5.155370 5.915381 4.131559 35 H 6.296461 4.862257 5.744740 4.853031 6.445231 36 H 5.965825 5.804168 4.341030 6.371066 6.410204 37 H 6.875439 4.703480 5.955918 5.380499 7.494786 38 H 3.677340 5.577224 5.089497 5.509246 3.140624 39 H 4.578566 7.200832 3.377344 7.303191 4.142000 40 H 4.608504 8.508621 2.163202 9.947131 5.903384 41 H 5.545265 9.382659 2.145225 9.744563 5.239338 42 H 1.080819 6.883924 4.799564 8.189711 3.146438 43 H 7.554099 1.081048 9.791566 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548411 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557820 46 H 7.242776 4.021109 8.730732 2.146168 6.928720 47 H 10.835019 5.085874 13.139144 3.409993 10.907963 48 H 9.348557 5.891260 11.011166 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683144 4.819708 6.764297 6.054477 6.927086 34 H 6.965103 6.346845 8.177168 7.655782 8.485119 35 H 6.172719 4.650621 7.109570 5.830351 6.966611 36 H 7.656110 6.331378 8.708001 7.563921 8.671663 37 H 6.517090 5.586046 7.614782 6.830815 7.755656 38 H 6.852674 5.113909 7.689466 6.183310 7.402095 39 H 8.698085 6.868166 9.566559 7.931478 9.229649 40 H 11.132543 10.166391 12.354936 11.488466 12.522099 41 H 11.131426 9.359366 12.045105 10.421786 11.726094 42 H 9.227410 8.454244 10.345857 9.660431 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726312 8.140525 10.438772 8.973550 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946410 2.506726 4.733745 4.533273 1.776454 37 H 9.063132 2.488744 4.898482 4.857328 1.774752 38 H 8.563016 4.032642 2.547380 3.469929 3.467149 39 H 10.368893 4.279432 4.505827 4.629358 3.472623 40 H 13.870786 4.519250 6.127352 4.671393 6.490543 41 H 12.856727 5.778098 6.575076 6.176301 5.531635 42 H 11.823678 4.719350 3.650929 2.549127 6.701419 43 H 6.632342 5.176370 4.580339 5.216324 5.924738 44 H 11.079097 6.855833 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916300 7.000674 6.630318 46 H 4.602419 5.546953 4.307051 5.827686 3.809107 47 H 2.670549 8.961733 7.668994 9.029405 8.124983 48 H 2.672844 8.031252 6.531295 8.177503 6.058494 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810606 0.000000 39 H 3.081169 4.634547 2.417973 0.000000 40 H 5.014509 6.217110 6.009883 4.953523 0.000000 41 H 4.478884 6.250602 4.754095 2.505922 4.300761 42 H 6.201184 7.013104 4.499982 5.239774 4.198411 43 H 6.851318 5.681491 6.554665 8.256400 9.349853 44 H 7.084248 8.241197 3.660987 4.503365 6.693393 45 H 7.965612 6.714169 7.399059 9.219555 11.192511 46 H 5.501259 4.985493 4.180605 5.836424 9.387933 47 H 9.694029 8.522926 8.729804 10.630684 13.272392 48 H 7.810873 7.253034 6.257807 7.893424 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425161 7.546613 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588276 9.300173 2.293897 10.228355 0.000000 46 H 8.327655 7.851290 4.769587 7.336107 4.296035 47 H 13.103420 11.190488 4.728492 11.396096 2.463271 48 H 10.347332 10.043458 6.330142 8.910719 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835646624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292037707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2443 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2222 2025. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000000059 -0.000000314 2 9 0.000000133 -0.000000044 0.000000063 3 9 -0.000000204 0.000000872 0.000000510 4 8 0.000000155 0.000000342 0.000000161 5 7 0.000000169 0.000000185 0.000000611 6 7 -0.000000206 0.000000160 -0.000000333 7 7 -0.000000022 -0.000000185 0.000000103 8 7 -0.000000086 -0.000000469 0.000000699 9 7 -0.000000078 -0.000000418 -0.000000589 10 6 -0.000000033 0.000000116 0.000000070 11 6 -0.000000140 0.000000110 -0.000000214 12 6 0.000000238 -0.000000199 0.000000314 13 6 -0.000000188 0.000000334 0.000000291 14 6 -0.000000291 0.000000192 -0.000000460 15 6 0.000000156 -0.000000729 -0.000000385 16 6 -0.000000033 0.000000231 0.000000342 17 6 -0.000000248 0.000000620 0.000000232 18 6 -0.000000077 -0.000000340 -0.000000455 19 6 -0.000000022 0.000000412 0.000000355 20 6 -0.000000234 0.000000809 0.000000411 21 6 0.000000470 0.000000255 0.000001152 22 6 0.000000225 -0.000001088 -0.000000409 23 6 -0.000000171 0.000000699 0.000000350 24 6 0.000000083 -0.000000389 -0.000000427 25 6 0.000000932 0.000000902 0.000001515 26 6 0.000000073 -0.000000711 -0.000000569 27 6 -0.000000109 -0.000000213 -0.000000421 28 6 0.000000037 -0.000000656 -0.000000628 29 6 -0.000000006 -0.000000213 -0.000000425 30 6 0.000000021 -0.000000402 -0.000000570 31 6 -0.000000098 -0.000000501 -0.000000597 32 1 -0.000000110 -0.000000031 -0.000000207 33 1 0.000000231 -0.000000205 0.000000233 34 1 0.000000238 -0.000000267 0.000000238 35 1 -0.000000346 0.000000303 -0.000000365 36 1 -0.000000354 0.000000401 -0.000000330 37 1 -0.000000358 0.000000145 -0.000000597 38 1 0.000000007 0.000000348 0.000000384 39 1 -0.000000256 0.000000677 0.000000283 40 1 -0.000000011 0.000000329 0.000000343 41 1 -0.000000313 0.000001032 0.000000454 42 1 0.000000420 -0.000000083 0.000000707 43 1 0.000000214 -0.000000942 -0.000000524 44 1 0.000000274 0.000000449 0.000001060 45 1 0.000000119 -0.000000861 -0.000000701 46 1 -0.000000135 -0.000000033 -0.000000276 47 1 0.000000101 -0.000000865 -0.000000739 48 1 -0.000000160 -0.000000020 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000082 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 9.55D-12 DEPred=-2.11D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.67362454D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 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2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.977574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745736 -1.671834 2.621704 2 9 0 -3.554163 -0.958775 1.771965 3 9 0 -6.963784 -0.889611 -1.441930 4 8 0 -0.771345 0.245918 -1.229451 5 7 0 -2.101967 1.983026 0.745705 6 7 0 1.547137 -1.082993 0.259974 7 7 0 -1.827008 2.687795 -0.372875 8 7 0 -3.686370 3.488525 0.624289 9 7 0 8.584636 0.992322 -1.721472 10 6 0 -1.491788 -0.228672 -0.118119 11 6 0 -0.879069 -1.600217 0.290943 12 6 0 -1.349058 0.787609 1.042881 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803573 -2.548624 -0.906792 15 6 0 0.480109 -1.430934 0.907695 16 6 0 -3.931948 -0.771251 0.483796 17 6 0 -3.423574 -0.236787 -1.772293 18 6 0 2.643291 -0.980271 1.083770 19 6 0 -5.275576 -0.934682 0.187753 20 6 0 -4.761711 -0.391401 -2.121648 21 6 0 -3.218923 2.462671 1.314819 22 6 0 2.395877 -1.261433 2.404870 23 6 0 -5.668770 -0.737677 -1.129736 24 6 0 3.928008 -0.574165 0.501537 25 6 0 -2.805265 3.579437 -0.398370 26 6 0 5.127238 -0.656738 1.224543 27 6 0 3.959579 -0.086128 -0.813462 28 6 0 6.326035 -0.253741 0.657981 29 6 0 5.153748 0.318096 -1.390302 30 6 0 6.345016 0.238213 -0.655519 31 6 0 7.579641 0.653813 -1.243928 32 1 0 -1.545339 -2.022943 1.050765 33 1 0 -0.293425 1.048733 1.149659 34 1 0 -1.717344 0.385032 1.985321 35 1 0 -0.124129 -2.144601 -1.658519 36 1 0 -1.791735 -2.677200 -1.356498 37 1 0 -0.434536 -3.527914 -0.590888 38 1 0 -0.965733 1.199987 -1.302738 39 1 0 -2.690569 0.027782 -2.526460 40 1 0 -5.988684 -1.203349 0.958385 41 1 0 -5.104452 -0.247453 -3.140510 42 1 0 -3.640788 2.041821 2.216531 43 1 0 3.077524 -1.238519 3.243617 44 1 0 -2.874533 4.321619 -1.181318 45 1 0 5.129657 -1.051914 2.235738 46 1 0 3.029803 -0.028404 -1.369669 47 1 0 7.251785 -0.321596 1.220401 48 1 0 5.173443 0.698069 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440680 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561875 4.266598 6.299276 0.000000 5 N 4.998678 3.437481 6.055994 2.947769 0.000000 6 N 2.562567 5.322106 8.681570 3.059371 4.790863 7 N 5.881571 4.569559 6.350368 2.794801 1.350379 8 N 7.089607 4.594900 5.846262 4.737956 2.188972 9 N 9.349292 12.781287 15.664392 9.398594 11.012354 10 C 3.820453 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124260 6.366441 2.394038 3.813387 12 C 3.595790 2.905840 6.364943 2.406382 1.443678 13 C 4.991023 2.373160 4.136940 2.422607 2.827447 14 C 3.952139 4.155611 6.402101 2.813291 4.995240 15 C 1.751119 4.152740 7.824661 2.990880 4.283512 16 C 5.221344 1.355458 3.593669 3.736210 3.317148 17 C 6.224927 3.619403 3.615024 2.749910 3.607566 18 C 2.538546 6.235584 9.933945 4.302821 5.604720 19 C 6.536337 2.339567 2.346901 4.867276 4.346967 20 C 7.380438 4.115860 2.357828 4.138262 4.575353 21 C 5.875423 3.468092 5.732491 4.168687 1.342215 22 C 1.714180 5.991256 10.126173 5.050910 5.788777 23 C 7.489448 3.597265 1.340750 4.996216 4.862262 24 C 3.978296 7.598999 11.068319 5.074718 6.554345 25 C 7.021845 5.085919 6.193117 3.992478 2.086160 26 C 4.709569 8.703885 12.383744 6.452143 7.710969 27 C 4.964234 7.993889 10.970890 4.760771 6.592021 28 C 6.083332 9.967765 13.469715 7.361036 8.720208 29 C 6.283835 9.351900 12.177676 5.927715 7.744670 30 C 6.763165 10.262514 13.379633 7.139471 8.738382 31 C 8.188651 11.647216 14.626434 8.360954 9.972912 32 H 2.800027 2.384943 6.071038 3.308501 4.055944 33 H 3.263166 3.879402 7.413987 2.555990 2.075309 34 H 3.271459 2.285879 6.394990 3.353957 2.058681 35 H 4.393232 4.993950 6.957212 2.513477 5.170053 36 H 4.824480 3.980755 5.472921 3.098702 5.121836 37 H 3.893433 4.681412 7.093376 3.842266 5.910775 38 H 5.155359 4.562238 6.353142 0.976425 2.469878 39 H 6.418759 4.493945 4.503130 2.326636 3.857006 40 H 6.952590 2.578492 2.609744 5.840174 5.030386 41 H 8.334066 5.200171 2.598972 4.761447 5.393757 42 H 5.761683 3.034587 5.746298 4.830504 2.129497 43 H 2.451893 6.798771 11.086206 6.084874 6.591285 44 H 7.968111 6.088213 6.629240 4.586617 3.127186 45 H 4.444326 8.696694 12.641317 6.965179 7.982947 46 H 4.883531 7.354186 10.030886 3.813612 5.903873 47 H 6.790837 10.838760 14.473874 8.407999 9.645169 48 H 7.106843 9.817259 12.278601 6.077102 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958527 2.256708 0.000000 9 N 7.599963 10.634645 12.740141 0.000000 10 C 3.179290 2.946702 4.380058 10.275986 0.000000 11 C 2.480918 4.441428 5.821284 10.016625 1.556885 12 C 3.535540 2.417334 3.596274 10.313187 1.549554 13 C 4.624161 3.312938 4.119676 11.709761 1.531703 14 C 3.005870 5.362142 6.863082 10.066800 2.545157 15 C 1.295822 4.891480 6.452979 8.858219 2.527075 16 C 5.492509 4.138798 4.269161 12.831145 2.571201 17 C 5.436373 3.613942 4.437411 12.071057 2.543257 18 C 1.375043 5.963228 7.761821 6.860035 4.371306 19 C 6.824707 5.032818 4.720264 14.123170 3.861225 20 C 6.778790 4.599145 4.873433 13.423852 3.838360 21 C 6.033222 2.199186 1.322011 12.276196 3.504231 22 C 2.313607 6.414439 7.919993 7.772184 4.748264 23 C 7.356620 5.202483 4.986712 14.370199 4.327774 24 C 2.446590 6.672719 8.631295 5.392572 5.466034 25 C 6.412104 1.323881 1.352939 11.754727 4.038001 26 C 3.732185 7.880303 9.758237 4.832391 6.767384 27 C 2.822389 6.432213 8.561881 4.835151 5.497384 28 C 4.866614 8.728540 10.688963 3.509380 7.856291 29 C 4.206436 7.441880 9.605096 3.512157 6.788266 30 C 5.059975 8.535942 10.622200 2.592457 7.869071 31 C 6.455177 9.663377 11.766428 1.163035 9.183521 32 H 3.327502 4.929212 5.928083 10.926734 2.142093 33 H 2.953552 2.712289 4.211968 9.330945 2.162197 34 H 3.973507 3.297852 3.919329 10.965396 2.202718 35 H 2.756947 5.282493 7.045061 9.256718 2.813203 36 H 4.037641 5.454532 6.747542 11.012160 2.760225 37 H 3.260159 6.373503 7.828249 10.151661 3.496611 38 H 3.737457 1.954485 4.043847 9.561800 1.929021 39 H 5.191935 3.529778 4.784932 11.344980 2.702397 40 H 7.569073 5.850880 5.236979 14.979461 4.725561 41 H 7.516984 5.197799 5.490191 13.818170 4.710259 42 H 6.364523 3.226779 2.151805 12.886827 3.901785 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130100 2.102444 2.147869 11.945230 4.873143 45 H 4.091339 8.317780 10.046625 5.636957 7.075443 46 H 2.442578 5.653313 7.839109 5.658782 4.695878 47 H 5.834822 9.696362 11.598085 3.486759 8.845922 48 H 4.840882 7.556607 9.770907 3.491782 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878552 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857399 4.481197 17 C 3.548294 3.643927 1.395742 3.599734 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447792 4.372078 2.449344 4.878693 5.821726 20 C 4.728292 4.801094 2.439602 4.668656 6.142819 21 C 4.798989 2.525109 3.396480 5.990205 5.385977 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919870 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003259 6.466714 6.132153 26 C 6.151218 6.637888 8.276400 6.579995 4.721819 27 C 5.188901 5.691314 6.947883 5.362855 4.108235 28 C 7.339021 7.754973 9.366532 7.651555 5.968499 29 C 6.549915 6.958973 8.211051 6.628841 5.493887 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817408 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047591 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734896 38 H 3.223115 2.412244 2.710995 3.772950 3.728031 39 H 3.724201 3.888081 2.128570 3.580774 4.896373 40 H 5.168283 5.049473 3.426655 5.672215 6.472994 41 H 5.608806 5.716213 3.426369 5.364927 6.998279 42 H 4.959780 2.864005 3.700774 6.235152 5.545707 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180841 6.979216 45 H 6.339373 6.839627 8.562703 6.878870 4.850324 46 H 4.528521 5.065639 6.081793 4.610914 3.695188 47 H 8.283088 8.673889 10.361678 8.624001 6.869061 48 H 7.013773 7.379130 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605863 6.746608 0.000000 19 C 1.385527 2.785452 7.969528 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414272 4.105998 6.802410 4.128209 4.726016 22 C 6.631152 7.236339 1.373161 7.992094 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862446 7.702589 1.467792 9.215985 9.078861 25 C 4.579969 4.102870 7.257716 5.179116 4.750255 26 C 9.090142 9.070489 2.508881 10.458046 10.443118 27 C 8.026735 7.446678 2.476205 9.327945 8.824140 28 C 10.272506 10.047955 3.777796 11.631086 11.431684 29 C 9.340706 8.603736 3.756219 10.622170 9.967677 30 C 10.389083 9.843686 4.267622 11.710035 11.220754 31 C 11.727426 11.051836 5.697013 13.031869 12.416595 32 H 2.753922 3.832463 4.316582 3.980423 4.803246 33 H 4.122446 4.470817 3.570084 5.448029 5.721976 34 H 2.914797 4.173433 4.657465 4.199275 5.170900 35 H 4.579858 3.813009 4.066255 5.604465 4.979495 36 H 3.405853 2.965029 5.338907 4.190254 3.825061 37 H 4.581051 4.600172 4.332203 5.546783 5.559261 38 H 3.984459 2.885444 4.844997 5.035188 4.196734 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635767 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316703 4.598908 7.064406 3.955760 5.098709 43 H 7.547692 8.272068 2.218150 8.899714 9.537153 44 H 5.461506 4.629230 7.980416 5.938692 5.163160 45 H 9.233675 9.480849 2.741200 10.605510 10.828769 46 H 7.242453 6.469282 2.659850 8.498601 7.836130 47 H 11.216981 11.087231 4.657331 12.584792 12.469894 48 H 9.665546 8.670946 4.626316 10.889432 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713791 8.820787 0.000000 24 C 7.807843 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231829 7.962361 0.000000 26 C 8.910514 3.036307 11.050021 1.402751 9.138032 27 C 7.909289 3.766187 9.655550 1.402996 7.705309 28 C 9.945680 4.417375 12.136946 2.424393 9.959406 29 C 9.056407 4.950161 10.877015 2.424381 8.658300 30 C 10.014957 5.216380 12.062681 2.800119 9.744616 31 C 11.244027 6.622182 13.321774 4.229539 10.822223 32 H 4.794928 4.236353 4.838302 5.688421 5.922336 33 H 3.253465 3.760953 6.105836 4.568846 3.887184 34 H 2.649697 4.450332 5.155368 5.915376 4.131559 35 H 6.296464 4.862257 5.744745 4.853032 6.445237 36 H 5.965826 5.804169 4.341033 6.371068 6.410207 37 H 6.875437 4.703482 5.955920 5.380503 7.494788 38 H 3.677341 5.577219 5.089502 5.509239 3.140627 39 H 4.578566 7.200834 3.377343 7.303195 4.142001 40 H 4.608506 8.508616 2.163202 9.947128 5.903388 41 H 5.545264 9.382661 2.145224 9.744566 5.239339 42 H 1.080819 6.883915 4.799565 8.189704 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431131 44 H 3.131292 8.473985 5.779870 8.548406 1.081036 45 H 9.104899 2.747009 11.315086 2.163252 9.557767 46 H 7.242825 4.021115 8.730739 2.146168 6.928777 47 H 10.834979 5.085872 13.139140 3.409993 10.907920 48 H 9.348600 5.891265 11.011172 3.410030 8.717567 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077307 7.504468 8.383432 33 H 5.683118 4.819730 6.764276 6.054496 6.927085 34 H 6.965082 6.346860 8.177151 7.655796 8.485118 35 H 6.172733 4.650603 7.109580 5.830335 6.966609 36 H 7.656123 6.331363 8.708011 7.563906 8.671662 37 H 6.517114 5.586025 7.614801 6.830797 7.755657 38 H 6.852654 5.113921 7.689449 6.183320 7.402091 39 H 8.698085 6.868173 9.566559 7.931484 9.229652 40 H 11.132535 10.166394 12.354930 11.488469 12.522098 41 H 11.131427 9.359371 12.045106 10.421791 11.726097 42 H 9.227380 8.454266 10.345832 9.660452 10.545992 43 H 2.935380 4.308818 4.267097 5.311023 5.297216 44 H 9.726281 8.140555 10.438744 8.973581 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318472 0.000000 34 H 9.845518 2.588691 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857324 1.774752 38 H 8.563012 4.032641 2.547377 3.469928 3.467153 39 H 10.368896 4.279434 4.505828 4.629358 3.472634 40 H 13.870785 4.519245 6.127351 4.671391 6.490543 41 H 12.856730 5.778099 6.575076 6.176300 5.531644 42 H 11.823678 4.719345 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580336 5.216319 5.924737 44 H 11.079100 6.855830 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916257 7.000639 6.630344 46 H 4.602419 5.546946 4.307097 5.827717 3.809069 47 H 2.670549 8.961738 7.668963 9.029379 8.125000 48 H 2.672845 8.031247 6.531328 8.177527 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810608 0.000000 39 H 3.081175 4.634554 2.417978 0.000000 40 H 5.014508 6.217105 6.009886 4.953523 0.000000 41 H 4.478891 6.250609 4.754101 2.505922 4.300761 42 H 6.201184 7.013102 4.499984 5.239774 4.198413 43 H 6.851317 5.681490 6.554661 8.256404 9.349848 44 H 7.084251 8.241199 3.660989 4.503364 6.693395 45 H 7.965637 6.714212 7.399030 9.219555 11.192500 46 H 5.501229 4.985450 4.180638 5.836435 9.387941 47 H 9.694046 8.522956 8.729779 10.630683 13.272383 48 H 7.810848 7.253001 6.257829 7.893432 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425163 7.546605 0.000000 44 H 5.448613 4.162932 9.269421 0.000000 45 H 11.588277 9.300122 2.293881 10.228302 0.000000 46 H 8.327662 7.851334 4.769597 7.336168 4.296035 47 H 13.103420 11.190449 4.728488 11.396052 2.463270 48 H 10.347338 10.043497 6.330153 8.910775 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841084081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297474940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000281 -0.000001265 -0.000000458 2 9 0.000000045 -0.000000032 0.000000304 3 9 -0.000000200 0.000000871 0.000000497 4 8 -0.000000393 0.000000209 0.000000098 5 7 0.000000325 -0.000000149 0.000000571 6 7 0.000000099 -0.000000661 -0.000000363 7 7 0.000000535 0.000000750 0.000001436 8 7 0.000000983 0.000001017 0.000001472 9 7 -0.000000055 -0.000000453 -0.000000636 10 6 0.000000003 0.000000157 0.000000152 11 6 -0.000000066 -0.000000103 -0.000000205 12 6 0.000000107 0.000000040 0.000000260 13 6 0.000000084 0.000000344 0.000000094 14 6 -0.000000296 0.000000278 -0.000000320 15 6 -0.000000228 0.000000437 -0.000000217 16 6 0.000000018 0.000000252 0.000000101 17 6 -0.000000085 0.000000630 0.000000378 18 6 0.000000133 -0.000000606 -0.000000408 19 6 -0.000000089 0.000000415 0.000000316 20 6 -0.000000208 0.000000806 0.000000368 21 6 0.000000188 -0.000000286 0.000000329 22 6 0.000000003 -0.000000143 -0.000000470 23 6 -0.000000151 0.000000697 0.000000467 24 6 -0.000000058 -0.000000528 -0.000000514 25 6 -0.000000549 -0.000000454 0.000000229 26 6 0.000000073 -0.000000669 -0.000000627 27 6 -0.000000045 -0.000000199 -0.000000344 28 6 0.000000062 -0.000000735 -0.000000635 29 6 -0.000000188 -0.000000178 -0.000000410 30 6 -0.000000079 -0.000000482 -0.000000517 31 6 0.000000013 -0.000000372 -0.000000577 32 1 -0.000000006 -0.000000135 -0.000000254 33 1 0.000000192 -0.000000205 0.000000248 34 1 0.000000226 -0.000000204 0.000000259 35 1 -0.000000321 0.000000326 -0.000000404 36 1 -0.000000345 0.000000407 -0.000000320 37 1 -0.000000349 0.000000133 -0.000000642 38 1 -0.000000029 0.000000287 0.000000262 39 1 -0.000000187 0.000000736 0.000000261 40 1 0.000000004 0.000000328 0.000000360 41 1 -0.000000303 0.000001030 0.000000442 42 1 0.000000380 -0.000000148 0.000000779 43 1 0.000000203 -0.000000840 -0.000000503 44 1 0.000000286 0.000000486 0.000001158 45 1 0.000000146 -0.000000908 -0.000000650 46 1 -0.000000107 0.000000000 -0.000000286 47 1 0.000000097 -0.000000891 -0.000000735 48 1 -0.000000152 0.000000008 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000105 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.18D-11 DEPred=-2.98D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.79054523D-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= 1.87245824D-03 Quartic linear search produced a step of -0.28532. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 -0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 0.00000 0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 -0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 -0.00000 0.00000 0.00000 2.65082 R41 2.65128 -0.00000 -0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 -0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 -0.00000 0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 0.00000 0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 -0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00144 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 -0.00000 0.00000 0.00000 2.20930 A48 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 -0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A51 2.06770 -0.00000 -0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 -0.00000 0.00000 0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 -0.00000 0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 -0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 -0.00000 0.00000 0.00000 1.92215 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-0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 -0.00000 0.00000 2.08935 A78 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A79 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 -0.00000 -0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A83 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11969 D3 -0.00488 -0.00000 -0.00000 -0.00000 -0.00001 -0.00489 D4 3.12467 -0.00000 -0.00000 0.00000 0.00000 3.12467 D5 -2.84074 -0.00000 -0.00000 0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 -0.00000 0.00000 0.00000 -0.75672 D7 1.35658 -0.00000 -0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 -0.00000 -0.00000 -0.00000 3.00337 D9 0.01533 -0.00000 -0.00000 -0.00000 -0.00001 0.01532 D10 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-0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13278 D120 -0.00580 -0.00000 -0.00000 0.00000 0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.737153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671866 2.621695 2 9 0 -3.554165 -0.958778 1.771965 3 9 0 -6.963785 -0.889605 -1.441932 4 8 0 -0.771349 0.245921 -1.229452 5 7 0 -2.101966 1.983026 0.745712 6 7 0 1.547137 -1.082993 0.259972 7 7 0 -1.827006 2.687799 -0.372865 8 7 0 -3.686364 3.488531 0.624303 9 7 0 8.584634 0.992325 -1.721474 10 6 0 -1.491789 -0.228671 -0.118118 11 6 0 -0.879069 -1.600218 0.290938 12 6 0 -1.349059 0.787607 1.042884 13 6 0 -2.971509 -0.419819 -0.464534 14 6 0 -0.803572 -2.548618 -0.906802 15 6 0 0.480109 -1.430938 0.907691 16 6 0 -3.931950 -0.771251 0.483796 17 6 0 -3.423575 -0.236782 -1.772291 18 6 0 2.643292 -0.980277 1.083768 19 6 0 -5.275577 -0.934680 0.187752 20 6 0 -4.761712 -0.391393 -2.121647 21 6 0 -3.218921 2.462672 1.314827 22 6 0 2.395878 -1.261453 2.404866 23 6 0 -5.668771 -0.737672 -1.129736 24 6 0 3.928008 -0.574167 0.501537 25 6 0 -2.805264 3.579440 -0.398361 26 6 0 5.127232 -0.656695 1.224558 27 6 0 3.959585 -0.086171 -0.813477 28 6 0 6.326028 -0.253698 0.657996 29 6 0 5.153753 0.318055 -1.390317 30 6 0 6.345015 0.238214 -0.655521 31 6 0 7.579640 0.653815 -1.243930 32 1 0 -1.545339 -2.022948 1.050757 33 1 0 -0.293425 1.048730 1.149664 34 1 0 -1.717345 0.385028 1.985323 35 1 0 -0.124127 -2.144592 -1.658526 36 1 0 -1.791734 -2.677191 -1.356509 37 1 0 -0.434537 -3.527911 -0.590902 38 1 0 -0.965737 1.199990 -1.302736 39 1 0 -2.690569 0.027790 -2.526457 40 1 0 -5.988686 -1.203350 0.958383 41 1 0 -5.104452 -0.247442 -3.140509 42 1 0 -3.640786 2.041821 2.216538 43 1 0 3.077526 -1.238550 3.243613 44 1 0 -2.874530 4.321624 -1.181306 45 1 0 5.129648 -1.051834 2.235768 46 1 0 3.029814 -0.028479 -1.369695 47 1 0 7.251773 -0.321518 1.220428 48 1 0 5.173452 0.697996 -2.406861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561885 4.266599 6.299272 0.000000 5 N 4.998698 3.437483 6.055995 2.947770 0.000000 6 N 2.562566 5.322108 8.681571 3.059375 4.790863 7 N 5.881589 4.569562 6.350372 2.794802 1.350379 8 N 7.089627 4.594906 5.846271 4.737957 2.188973 9 N 9.349294 12.781289 15.664391 9.398597 11.012353 10 C 3.820461 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394037 3.813389 12 C 3.595808 2.905841 6.364943 2.406383 1.443678 13 C 4.991029 2.373160 4.136940 2.422605 2.827449 14 C 3.952133 4.155616 6.402102 2.813288 4.995241 15 C 1.751119 4.152743 7.824662 2.990883 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317150 17 C 6.224931 3.619404 3.615024 2.749905 3.607567 18 C 2.538547 6.235587 9.933947 4.302827 5.604723 19 C 6.536343 2.339566 2.346901 4.867274 4.346969 20 C 7.380442 4.115860 2.357828 4.138258 4.575354 21 C 5.875444 3.468095 5.732494 4.168687 1.342215 22 C 1.714180 5.991260 10.126175 5.050917 5.788785 23 C 7.489453 3.597265 1.340750 4.996212 4.862263 24 C 3.978297 7.599001 11.068320 5.074723 6.554345 25 C 7.021864 5.085920 6.193117 3.992477 2.086161 26 C 4.709569 8.703882 12.383744 6.452142 7.710948 27 C 4.964236 7.993897 10.970892 4.760783 6.592044 28 C 6.083333 9.967762 13.469714 7.361035 8.720190 29 C 6.283838 9.351907 12.177678 5.927724 7.744689 30 C 6.763167 10.262516 13.379633 7.139474 8.738381 31 C 8.188653 11.647218 14.626433 8.360957 9.972911 32 H 2.800026 2.384949 6.071039 3.308501 4.055948 33 H 3.263186 3.879403 7.413987 2.555994 2.075309 34 H 3.271478 2.285879 6.394990 3.353958 2.058681 35 H 4.393226 4.993955 6.957214 2.513474 5.170052 36 H 4.824475 3.980761 5.472922 3.098695 5.121836 37 H 3.893422 4.681417 7.093376 3.842264 5.910777 38 H 5.155373 4.562239 6.353138 0.976425 2.469878 39 H 6.418763 4.493945 4.503131 2.326630 3.857005 40 H 6.952596 2.578492 2.609744 5.840172 5.030389 41 H 8.334070 5.200172 2.598972 4.761442 5.393758 42 H 5.761704 3.034591 5.746301 4.830505 2.129497 43 H 2.451892 6.798776 11.086208 6.084883 6.591297 44 H 7.968130 6.088215 6.629242 4.586616 3.127187 45 H 4.444326 8.696688 12.641317 6.965176 7.982911 46 H 4.883535 7.354200 10.030891 3.813634 5.903919 47 H 6.790837 10.838754 14.473872 8.407995 9.645139 48 H 7.106846 9.817269 12.278603 6.077115 8.032541 6 7 8 9 10 6 N 0.000000 7 N 5.099431 0.000000 8 N 6.958527 2.256707 0.000000 9 N 7.599962 10.634642 12.740137 0.000000 10 C 3.179291 2.946704 4.380061 10.275986 0.000000 11 C 2.480919 4.441430 5.821288 10.016624 1.556886 12 C 3.535540 2.417335 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119683 11.709761 1.531703 14 C 3.005870 5.362142 6.863085 10.066796 2.545156 15 C 1.295822 4.891482 6.452983 8.858218 2.527076 16 C 5.492511 4.138802 4.269168 12.831145 2.571201 17 C 5.436373 3.613945 4.437418 12.071055 2.543256 18 C 1.375044 5.963231 7.761823 6.860036 4.371308 19 C 6.824709 5.032821 4.720273 14.123170 3.861225 20 C 6.778790 4.599148 4.873441 13.423850 3.838359 21 C 6.033222 2.199185 1.322011 12.276195 3.504232 22 C 2.313607 6.414447 7.920001 7.772187 4.748267 23 C 7.356621 5.202486 4.986720 14.370198 4.327774 24 C 2.446589 6.672719 8.631294 5.392573 5.466035 25 C 6.412104 1.323882 1.352939 11.754725 4.038002 26 C 3.732189 7.880281 9.758211 4.832391 6.767380 27 C 2.822384 6.432238 8.561907 4.835151 5.497392 28 C 4.866616 8.728519 10.688938 3.509380 7.856287 29 C 4.206432 7.441901 9.605118 3.512157 6.788272 30 C 5.059975 8.535940 10.622197 2.592457 7.869071 31 C 6.455177 9.663375 11.766424 1.163035 9.183521 32 H 3.327502 4.929216 5.928090 10.926733 2.142094 33 H 2.953551 2.712289 4.211967 9.330946 2.162198 34 H 3.973508 3.297852 3.919329 10.965397 2.202718 35 H 2.756947 5.282492 7.045063 9.256713 2.813203 36 H 4.037641 5.454532 6.747545 11.012155 2.760223 37 H 3.260160 6.373504 7.828254 10.151658 3.496611 38 H 3.737460 1.954486 4.043848 9.561802 1.929021 39 H 5.191934 3.529780 4.784937 11.344978 2.702395 40 H 7.569075 5.850883 5.236987 14.979461 4.725561 41 H 7.516985 5.197802 5.490198 13.818167 4.710258 42 H 6.364524 3.226778 2.151805 12.886826 3.901787 43 H 3.356844 7.249108 8.657730 7.743199 5.761921 44 H 7.130099 2.102444 2.147869 11.945227 4.873144 45 H 4.091347 8.317743 10.046581 5.636956 7.075436 46 H 2.442569 5.653364 7.839160 5.658782 4.695893 47 H 5.834825 9.696329 11.598046 3.486759 8.845915 48 H 4.840876 7.556643 9.770945 3.491783 7.107918 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070397 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857401 4.481199 17 C 3.548293 3.643926 1.395742 3.599733 4.883346 18 C 3.663322 4.366457 5.851268 4.278193 2.216632 19 C 4.447794 4.372079 2.449344 4.878696 5.821728 20 C 4.728291 4.801093 2.439602 4.668655 6.142820 21 C 4.798992 2.525110 3.396483 5.990207 5.385981 22 C 3.912637 4.480870 6.144156 4.781257 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919870 5.476761 6.968533 5.316928 3.575894 25 C 5.569040 3.462954 4.003260 6.466713 6.132156 26 C 6.151222 6.637873 8.276397 6.580008 4.721822 27 C 5.188896 5.691332 6.947888 5.362837 4.108232 28 C 7.339024 7.754961 9.366529 7.651565 5.968501 29 C 6.549911 6.958988 8.211055 6.628826 5.493884 30 C 7.514187 7.898429 9.341686 7.676710 6.294983 31 C 8.887420 9.217867 10.634232 8.980394 7.705777 32 H 1.095419 2.817412 2.626802 2.158375 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867491 4.219674 3.047594 35 H 2.160253 4.170835 3.536671 1.090859 2.731277 36 H 2.169542 4.237673 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772947 3.728035 39 H 3.724199 3.888080 2.128570 3.580771 4.896372 40 H 5.168285 5.049474 3.426655 5.672219 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998279 42 H 4.959784 2.864006 3.700777 6.235156 5.545712 43 H 4.950125 5.342582 7.142234 5.831393 3.498588 44 H 6.420092 4.445600 4.796296 7.180839 6.979219 45 H 6.339382 6.839602 8.562699 6.878895 4.850331 46 H 4.528513 5.065674 6.081804 4.610881 3.695182 47 H 8.283092 8.673868 10.361673 8.624017 6.869064 48 H 7.013766 7.379154 8.447635 6.965307 6.127485 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746609 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090460 2.427455 0.000000 21 C 3.414276 4.106000 6.802413 4.128212 4.726018 22 C 6.631155 7.236341 1.373161 7.992096 8.513367 23 C 2.370899 2.388446 8.605164 1.388952 1.388003 24 C 7.862448 7.702590 1.467792 9.215986 9.078861 25 C 4.579970 4.102869 7.257719 5.179117 4.750254 26 C 9.090139 9.070487 2.508881 10.458044 10.443117 27 C 8.026741 7.446682 2.476205 9.327950 8.824143 28 C 10.272503 10.047952 3.777796 11.631084 11.431682 29 C 9.340711 8.603738 3.756219 10.622174 9.967678 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914796 4.173432 4.657469 4.199275 5.170899 35 H 4.579861 3.813009 4.066254 5.604468 4.979496 36 H 3.405856 2.965026 5.338907 4.190256 3.825059 37 H 4.581053 4.600169 4.332203 5.546784 5.559259 38 H 3.984458 2.885440 4.845003 5.035186 4.196730 39 H 3.352777 1.084464 6.519202 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854891 3.402778 1.084561 42 H 3.316707 4.598910 7.064409 3.955765 5.098711 43 H 7.547696 8.272071 2.218151 8.899717 9.537156 44 H 5.461509 4.629231 7.980419 5.938694 5.163161 45 H 9.233671 9.480847 2.741202 10.605508 10.828769 46 H 7.242464 6.469289 2.659850 8.498609 7.836135 47 H 11.216976 11.087227 4.657332 12.584788 12.469890 48 H 9.665553 8.670949 4.626316 10.889438 9.998780 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713794 8.820789 0.000000 24 C 7.807843 2.538197 9.735807 0.000000 25 C 2.086456 7.638337 5.231829 7.962362 0.000000 26 C 8.910492 3.036305 11.050020 1.402751 9.138008 27 C 7.909313 3.766191 9.655554 1.402996 7.705336 28 C 9.945660 4.417375 12.136944 2.424393 9.959384 29 C 9.056427 4.950165 10.877017 2.424381 8.658323 30 C 10.014956 5.216382 12.062681 2.800119 9.744615 31 C 11.244025 6.622185 13.321774 4.229540 10.822222 32 H 4.794934 4.236352 4.838303 5.688421 5.922339 33 H 3.253465 3.760961 6.105836 4.568846 3.887185 34 H 2.649698 4.450340 5.155368 5.915377 4.131559 35 H 6.296464 4.862255 5.744747 4.853030 6.445235 36 H 5.965827 5.804167 4.341034 6.371067 6.410204 37 H 6.875440 4.703478 5.955920 5.380504 7.494788 38 H 3.677341 5.577228 5.089498 5.509244 3.140626 39 H 4.578566 7.200836 3.377344 7.303194 4.142000 40 H 4.608510 8.508619 2.163202 9.947129 5.903389 41 H 5.545265 9.382662 2.145224 9.744566 5.239338 42 H 1.080819 6.883923 4.799568 8.189705 3.146438 43 H 7.554105 1.081048 9.791566 2.946813 8.431146 44 H 3.131292 8.473995 5.779872 8.548406 1.081036 45 H 9.104860 2.747004 11.315085 2.163253 9.557727 46 H 7.242871 4.021120 8.730745 2.146167 6.928830 47 H 10.834946 5.085871 13.139137 3.409993 10.907884 48 H 9.348634 5.891270 11.011175 3.410030 8.717608 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813227 6.126227 8.077309 7.504464 8.383431 33 H 5.683099 4.819753 6.764260 6.054514 6.927085 34 H 6.965069 6.346877 8.177140 7.655810 8.485120 35 H 6.172746 4.650582 7.109589 5.830316 6.966605 36 H 7.656135 6.331346 8.708020 7.563890 8.671658 37 H 6.517135 5.586002 7.614818 6.830776 7.755655 38 H 6.852647 5.113940 7.689442 6.183336 7.402094 39 H 8.698083 6.868176 9.566556 7.931485 9.229651 40 H 11.132534 10.166399 12.354928 11.488473 12.522099 41 H 11.131426 9.359373 12.045105 10.421791 11.726095 42 H 9.227359 8.454288 10.345813 9.660471 10.545992 43 H 2.935376 4.308826 4.267097 5.311031 5.297222 44 H 9.726255 8.140583 10.438720 8.973605 10.097064 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845519 2.588696 1.779431 0.000000 35 H 8.206765 3.061839 4.255808 4.713275 0.000000 36 H 9.946403 2.506726 4.733743 4.533273 1.776454 37 H 9.063129 2.488743 4.898481 4.857327 1.774752 38 H 8.563015 4.032642 2.547380 3.469929 3.467150 39 H 10.368894 4.279432 4.505827 4.629356 3.472632 40 H 13.870785 4.519248 6.127352 4.671392 6.490547 41 H 12.856728 5.778098 6.575076 6.176298 5.531644 42 H 11.823678 4.719352 3.650928 2.549127 6.701423 43 H 6.632354 5.176367 4.580348 5.216329 5.924734 44 H 11.079098 6.855834 4.775705 5.182992 7.043040 45 H 4.584757 6.848559 5.916224 7.000614 6.630369 46 H 4.602419 5.546938 4.307141 5.827748 3.809029 47 H 2.670549 8.961743 7.668938 9.029360 8.125016 48 H 2.672845 8.031240 6.531357 8.177549 6.058437 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964556 4.810606 0.000000 39 H 3.081170 4.634550 2.417973 0.000000 40 H 5.014513 6.217108 6.009885 4.953523 0.000000 41 H 4.478888 6.250606 4.754096 2.505922 4.300761 42 H 6.201188 7.013107 4.499984 5.239775 4.198418 43 H 6.851314 5.681484 6.554673 8.256406 9.349851 44 H 7.084248 8.241198 3.660988 4.503364 6.693398 45 H 7.965661 6.714251 7.399016 9.219553 11.192497 46 H 5.501198 4.985405 4.180675 5.836441 9.387950 47 H 9.694061 8.522983 8.729766 10.630678 13.272379 48 H 7.810822 7.252967 6.257853 7.893434 11.812421 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425165 7.546617 0.000000 44 H 5.448614 4.162932 9.269435 0.000000 45 H 11.588278 9.300085 2.293865 10.228260 0.000000 46 H 8.327665 7.851376 4.769608 7.336223 4.296035 47 H 13.103418 11.190418 4.728484 11.396013 2.463269 48 H 10.347338 10.043529 6.330164 8.910818 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864031 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832557207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8288948911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000000296 -0.000000357 2 9 0.000000143 -0.000000037 0.000000093 3 9 -0.000000201 0.000000868 0.000000493 4 8 0.000000070 0.000000353 0.000000186 5 7 0.000000199 0.000000133 0.000000555 6 7 -0.000000125 -0.000000205 -0.000000396 7 7 0.000000114 0.000000002 0.000000398 8 7 0.000000066 -0.000000180 0.000000941 9 7 -0.000000167 -0.000000498 -0.000000582 10 6 -0.000000090 0.000000207 0.000000077 11 6 -0.000000057 -0.000000024 -0.000000199 12 6 0.000000197 -0.000000215 0.000000260 13 6 -0.000000136 0.000000309 0.000000385 14 6 -0.000000321 0.000000242 -0.000000411 15 6 -0.000000004 -0.000000376 -0.000000320 16 6 0.000000027 0.000000268 0.000000279 17 6 -0.000000212 0.000000602 0.000000224 18 6 0.000000037 -0.000000422 -0.000000373 19 6 -0.000000059 0.000000407 0.000000311 20 6 -0.000000207 0.000000818 0.000000350 21 6 0.000000375 0.000000181 0.000000965 22 6 0.000000095 -0.000000800 -0.000000419 23 6 -0.000000205 0.000000688 0.000000461 24 6 0.000000065 -0.000000396 -0.000000411 25 6 0.000000741 0.000000528 0.000001214 26 6 0.000000044 -0.000000819 -0.000000628 27 6 -0.000000125 -0.000000080 -0.000000300 28 6 0.000000021 -0.000000737 -0.000000503 29 6 -0.000000229 -0.000000195 -0.000000550 30 6 -0.000000164 -0.000000522 -0.000000452 31 6 0.000000359 -0.000000246 -0.000000744 32 1 -0.000000110 -0.000000045 -0.000000205 33 1 0.000000246 -0.000000206 0.000000230 34 1 0.000000240 -0.000000232 0.000000252 35 1 -0.000000346 0.000000306 -0.000000382 36 1 -0.000000358 0.000000381 -0.000000343 37 1 -0.000000343 0.000000132 -0.000000622 38 1 -0.000000004 0.000000350 0.000000348 39 1 -0.000000257 0.000000703 0.000000259 40 1 0.000000002 0.000000334 0.000000349 41 1 -0.000000308 0.000001034 0.000000442 42 1 0.000000424 -0.000000108 0.000000715 43 1 0.000000214 -0.000000882 -0.000000533 44 1 0.000000255 0.000000469 0.000001084 45 1 0.000000139 -0.000000929 -0.000000704 46 1 -0.000000143 -0.000000006 -0.000000308 47 1 0.000000148 -0.000000895 -0.000000739 48 1 -0.000000131 0.000000037 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000068 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.00D-11 DEPred=-4.74D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.06273063D-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= 1.87245821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 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 0.000417 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.317373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671818 2.621713 2 9 0 -3.554163 -0.958759 1.771971 3 9 0 -6.963782 -0.889628 -1.441928 4 8 0 -0.771345 0.245911 -1.229453 5 7 0 -2.101969 1.983032 0.745691 6 7 0 1.547138 -1.082994 0.259978 7 7 0 -1.827010 2.687793 -0.372893 8 7 0 -3.686375 3.488526 0.624263 9 7 0 8.584637 0.992328 -1.721466 10 6 0 -1.491788 -0.228671 -0.118117 11 6 0 -0.879069 -1.600214 0.290954 12 6 0 -1.349059 0.787617 1.042875 13 6 0 -2.971508 -0.419824 -0.464533 14 6 0 -0.803573 -2.548628 -0.906776 15 6 0 0.480110 -1.430927 0.907704 16 6 0 -3.931948 -0.771246 0.483800 17 6 0 -3.423573 -0.236802 -1.772292 18 6 0 2.643293 -0.980268 1.083772 19 6 0 -5.275575 -0.934682 0.187757 20 6 0 -4.761709 -0.391420 -2.121647 21 6 0 -3.218927 2.462678 1.314800 22 6 0 2.395880 -1.261419 2.404875 23 6 0 -5.668769 -0.737689 -1.129733 24 6 0 3.928009 -0.574165 0.501538 25 6 0 -2.805270 3.579432 -0.398398 26 6 0 5.127250 -0.656814 1.224517 27 6 0 3.959569 -0.086055 -0.813434 28 6 0 6.326047 -0.253815 0.657956 29 6 0 5.153737 0.318173 -1.390272 30 6 0 6.345016 0.238216 -0.655515 31 6 0 7.579642 0.653819 -1.243923 32 1 0 -1.545339 -2.022935 1.050778 33 1 0 -0.293426 1.048743 1.149651 34 1 0 -1.717344 0.385047 1.985319 35 1 0 -0.124131 -2.144609 -1.658506 36 1 0 -1.791736 -2.677209 -1.356479 37 1 0 -0.434535 -3.527916 -0.590866 38 1 0 -0.965735 1.199980 -1.302746 39 1 0 -2.690567 0.027762 -2.526461 40 1 0 -5.988683 -1.203344 0.958392 41 1 0 -5.104449 -0.247481 -3.140511 42 1 0 -3.640793 2.041833 2.216514 43 1 0 3.077528 -1.238492 3.243621 44 1 0 -2.874539 4.321608 -1.181350 45 1 0 5.129676 -1.052055 2.235686 46 1 0 3.029784 -0.028276 -1.369621 47 1 0 7.251806 -0.321729 1.220354 48 1 0 5.173424 0.698204 -2.406782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266597 6.299275 0.000000 5 N 4.998682 3.437478 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059372 4.790868 7 N 5.881574 4.569556 6.350370 2.794801 1.350379 8 N 7.089612 4.594895 5.846261 4.737954 2.188973 9 N 9.349289 12.781288 15.664394 9.398597 11.012353 10 C 3.820454 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366439 2.394038 3.813387 12 C 3.595794 2.905838 6.364943 2.406382 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155612 6.402097 2.813292 4.995240 15 C 1.751119 4.152741 7.824660 2.990880 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317146 17 C 6.224927 3.619403 3.615024 2.749909 3.607567 18 C 2.538546 6.235587 9.933945 4.302822 5.604726 19 C 6.536339 2.339567 2.346901 4.867276 4.346966 20 C 7.380438 4.115860 2.357828 4.138261 4.575354 21 C 5.875428 3.468086 5.732489 4.168685 1.342215 22 C 1.714180 5.991259 10.126173 5.050911 5.788782 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978295 7.599001 11.068319 5.074720 6.554350 25 C 7.021849 5.085914 6.193114 3.992476 2.086160 26 C 4.709569 8.703897 12.383747 6.452155 7.711010 27 C 4.964231 7.993879 10.970885 4.760758 6.591982 28 C 6.083331 9.967775 13.469719 7.361047 8.720243 29 C 6.283832 9.351891 12.177673 5.927705 7.744635 30 C 6.763163 10.262514 13.379633 7.139472 8.738382 31 C 8.188649 11.647216 14.626436 8.360956 9.972912 32 H 2.800027 2.384946 6.071038 3.308502 4.055944 33 H 3.263171 3.879401 7.413987 2.555990 2.075309 34 H 3.271463 2.285878 6.394992 3.353957 2.058681 35 H 4.393232 4.993950 6.957206 2.513476 5.170051 36 H 4.824479 3.980756 5.472916 3.098703 5.121836 37 H 3.893432 4.681415 7.093373 3.842266 5.910776 38 H 5.155361 4.562237 6.353141 0.976425 2.469877 39 H 6.418759 4.493945 4.503130 2.326635 3.857007 40 H 6.952593 2.578492 2.609745 5.840173 5.030385 41 H 8.334066 5.200171 2.598972 4.761446 5.393759 42 H 5.761688 3.034580 5.746295 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084872 6.591287 44 H 7.968115 6.088208 6.629237 4.586616 3.127186 45 H 4.444326 8.696713 12.641320 6.965197 7.983015 46 H 4.883528 7.354166 10.030878 3.813582 5.903795 47 H 6.790837 10.838776 14.473880 8.408016 9.645224 48 H 7.106840 9.817244 12.278596 6.077084 8.032447 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599965 10.634644 12.740141 0.000000 10 C 3.179292 2.946702 4.380057 10.275987 0.000000 11 C 2.480918 4.441429 5.821284 10.016628 1.556886 12 C 3.535544 2.417334 3.596274 10.313186 1.549554 13 C 4.624162 3.312938 4.119674 11.709762 1.531702 14 C 3.005868 5.362142 6.863079 10.066806 2.545156 15 C 1.295822 4.891481 6.452980 8.858219 2.527075 16 C 5.492510 4.138797 4.269157 12.831146 2.571200 17 C 5.436371 3.613944 4.437410 12.071058 2.543257 18 C 1.375043 5.963234 7.761827 6.860034 4.371308 19 C 6.824707 5.032818 4.720261 14.123172 3.861224 20 C 6.778788 4.599147 4.873433 13.423854 3.838359 21 C 6.033226 2.199186 1.322011 12.276195 3.504229 22 C 2.313608 6.414442 7.919999 7.772180 4.748265 23 C 7.356619 5.202484 4.986710 14.370201 4.327774 24 C 2.446590 6.672724 8.631302 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754726 4.038000 26 C 3.732180 7.880346 9.758286 4.832391 6.767396 27 C 2.822396 6.432170 8.561837 4.835151 5.497372 28 C 4.866610 8.728577 10.689006 3.509381 7.856302 29 C 4.206442 7.441841 9.605055 3.512157 6.788257 30 C 5.059976 8.535943 10.622201 2.592458 7.869072 31 C 6.455179 9.663377 11.766428 1.163035 9.183522 32 H 3.327502 4.929213 5.928082 10.926736 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162197 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256726 2.813202 36 H 4.037640 5.454533 6.747539 11.012167 2.760225 37 H 3.260155 6.373503 7.828248 10.151666 3.496611 38 H 3.737460 1.954485 4.043846 9.561802 1.929021 39 H 5.191933 3.529780 4.784933 11.344982 2.702397 40 H 7.569073 5.850879 5.236975 14.979462 4.725560 41 H 7.516982 5.197802 5.490191 13.818172 4.710259 42 H 6.364527 3.226779 2.151805 12.886826 3.901783 43 H 3.356844 7.249096 8.657721 7.743184 5.761916 44 H 7.130104 2.102444 2.147869 11.945231 4.873142 45 H 4.091328 8.317850 10.046707 5.636959 7.075461 46 H 2.442593 5.653224 7.839022 5.658782 4.695853 47 H 5.834817 9.696421 11.598154 3.486760 8.845938 48 H 4.840891 7.556536 9.770832 3.491782 7.107893 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502133 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394732 3.857398 4.481197 17 C 3.548293 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447792 4.372078 2.449344 4.878691 5.821726 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525109 3.396477 5.990202 5.385978 22 C 3.912637 4.480866 6.144154 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514632 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569038 3.462953 4.003255 6.466711 6.132154 26 C 6.151212 6.637918 8.276408 6.579972 4.721815 27 C 5.188907 5.691284 6.947874 5.362882 4.108239 28 C 7.339017 7.754999 9.366540 7.651538 5.968496 29 C 6.549922 6.958947 8.211044 6.628866 5.493891 30 C 7.514189 7.898429 9.341687 7.676716 6.294984 31 C 8.887424 9.217866 10.634233 8.980403 7.705778 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867493 4.219673 3.047592 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772950 3.728033 39 H 3.724199 3.888082 2.128570 3.580770 4.896371 40 H 5.168282 5.049473 3.426655 5.672214 6.472994 41 H 5.608804 5.716214 3.426369 5.364922 6.998277 42 H 4.959779 2.864005 3.700771 6.235149 5.545708 43 H 4.950126 5.342573 7.142231 5.831398 3.498589 44 H 6.420090 4.445600 4.796291 7.180838 6.979217 45 H 6.339360 6.839679 8.562715 6.878826 4.850314 46 H 4.528535 5.065579 6.081776 4.610968 3.695196 47 H 8.283081 8.673929 10.361690 8.623972 6.869057 48 H 7.013784 7.379086 8.447617 6.965374 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105997 6.802417 4.128205 4.726015 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579965 4.102868 7.257722 5.179112 4.750253 26 C 9.090150 9.070494 2.508880 10.458052 10.443121 27 C 8.026727 7.446672 2.476205 9.327938 8.824135 28 C 10.272513 10.047960 3.777795 11.631092 11.431687 29 C 9.340699 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843687 4.267621 11.710036 11.220755 31 C 11.727427 11.051838 5.697013 13.031871 12.416597 32 H 2.753923 3.832462 4.316581 3.980423 4.803245 33 H 4.122446 4.470817 3.570090 5.448029 5.721977 34 H 2.914798 4.173434 4.657470 4.199276 5.170902 35 H 4.579855 3.813003 4.066253 5.604462 4.979489 36 H 3.405852 2.965026 5.338906 4.190251 3.825056 37 H 4.581052 4.600168 4.332199 5.546782 5.559257 38 H 3.984457 2.885443 4.845001 5.035186 4.196733 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598906 7.064413 3.955756 5.098707 43 H 7.547694 8.272067 2.218149 8.899716 9.537153 44 H 5.461503 4.629228 7.980422 5.938688 5.163158 45 H 9.233688 9.480855 2.741197 10.605520 10.828772 46 H 7.242437 6.469269 2.659850 8.498587 7.836120 47 H 11.216993 11.087239 4.657330 12.584803 12.469899 48 H 9.665534 8.670938 4.626317 10.889423 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538194 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962368 0.000000 26 C 8.910559 3.036310 11.050025 1.402751 9.138080 27 C 7.909249 3.766180 9.655545 1.402996 7.705264 28 C 9.945719 4.417375 12.136951 2.424392 9.959449 29 C 9.056370 4.950155 10.877010 2.424381 8.658257 30 C 10.014958 5.216376 12.062682 2.800118 9.744618 31 C 11.244027 6.622179 13.321776 4.229539 10.822224 32 H 4.794928 4.236353 4.838302 5.688421 5.922335 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450336 5.155370 5.915379 4.131559 35 H 6.296460 4.862258 5.744740 4.853032 6.445233 36 H 5.965823 5.804168 4.341029 6.371067 6.410204 37 H 6.875436 4.703480 5.955917 5.380500 7.494786 38 H 3.677340 5.577221 5.089500 5.509244 3.140625 39 H 4.578566 7.200834 3.377344 7.303194 4.142000 40 H 4.608502 8.508618 2.163202 9.947129 5.903383 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189710 3.146438 43 H 7.554096 1.081048 9.791565 2.946807 8.431133 44 H 3.131292 8.473990 5.779868 8.548413 1.081036 45 H 9.104975 2.747017 11.315091 2.163251 9.557847 46 H 7.242745 4.021106 8.730729 2.146168 6.928685 47 H 10.835041 5.085875 13.139147 3.409993 10.907988 48 H 9.348534 5.891258 11.011166 3.410030 8.717490 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428317 0.000000 30 C 2.412168 2.412561 1.402734 1.401930 0.000000 31 C 3.718222 3.719901 2.452028 2.453384 1.429423 32 H 6.813216 6.126238 8.077302 7.504474 8.383433 33 H 5.683156 4.819693 6.764307 6.054464 6.927085 34 H 6.965111 6.346833 8.177174 7.655772 8.485117 35 H 6.172711 4.650634 7.109564 5.830363 6.966614 36 H 7.656102 6.331389 8.707996 7.563931 8.671666 37 H 6.517077 5.586062 7.614773 6.830830 7.755659 38 H 6.852679 5.113896 7.689471 6.183299 7.402093 39 H 8.698089 6.868167 9.566563 7.931480 9.229653 40 H 11.132542 10.166387 12.354936 11.488463 12.522098 41 H 11.131428 9.359368 12.045108 10.421789 11.726097 42 H 9.227423 8.454229 10.345869 9.660418 10.545993 43 H 2.935386 4.308805 4.267098 5.311009 5.297208 44 H 9.726331 8.140509 10.438790 8.973537 10.097068 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152123 3.401725 47 H 2.150822 3.876940 1.085327 3.409801 2.157474 48 H 3.876150 2.151108 3.409913 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782430 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588693 1.779431 0.000000 35 H 8.206778 3.061839 4.255809 4.713274 0.000000 36 H 9.946413 2.506726 4.733745 4.533272 1.776454 37 H 9.063135 2.488745 4.898482 4.857326 1.774752 38 H 8.563015 4.032642 2.547377 3.469928 3.467152 39 H 10.368898 4.279433 4.505828 4.629360 3.472627 40 H 13.870786 4.519245 6.127351 4.671392 6.490540 41 H 12.856732 5.778098 6.575076 6.176302 5.531636 42 H 11.823678 4.719344 3.650929 2.549126 6.701417 43 H 6.632339 5.176370 4.580337 5.216321 5.924739 44 H 11.079101 6.855830 4.775705 5.182992 7.043038 45 H 4.584759 6.848536 5.916322 7.000688 6.630302 46 H 4.602419 5.546958 4.307021 5.827665 3.809134 47 H 2.670549 8.961731 7.669011 9.029416 8.124973 48 H 2.672845 8.031257 6.531274 8.177487 6.058514 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964563 4.810608 0.000000 39 H 3.081173 4.634550 2.417978 0.000000 40 H 5.014506 6.217106 6.009885 4.953523 0.000000 41 H 4.478886 6.250603 4.754100 2.505921 4.300761 42 H 6.201181 7.013100 4.499982 5.239773 4.198408 43 H 6.851318 5.681491 6.554661 8.256402 9.349850 44 H 7.084248 8.241197 3.660988 4.503363 6.693391 45 H 7.965597 6.714145 7.399068 9.219559 11.192511 46 H 5.501279 4.985523 4.180581 5.836423 9.387927 47 H 9.694019 8.522910 8.729813 10.630689 13.272394 48 H 7.810890 7.253058 6.257791 7.893425 11.812405 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448613 4.162932 9.269422 0.000000 45 H 11.588277 9.300196 2.293906 10.228385 0.000000 46 H 8.327655 7.851261 4.769581 7.336073 4.296035 47 H 13.103423 11.190508 4.728494 11.396123 2.463272 48 H 10.347335 10.043436 6.330137 8.910692 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489713 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864040 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841285410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297675882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= 0.000000 0.000004 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 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 0.000000138 -0.000000988 -0.000000362 2 9 0.000000036 -0.000000042 0.000000284 3 9 -0.000000180 0.000000880 0.000000527 4 8 -0.000000233 0.000000190 0.000000086 5 7 0.000000339 -0.000000121 0.000000705 6 7 0.000000049 -0.000000314 -0.000000267 7 7 0.000000346 0.000000508 0.000001006 8 7 0.000000794 0.000000598 0.000001125 9 7 0.000000028 -0.000000347 -0.000000622 10 6 0.000000085 0.000000032 0.000000123 11 6 -0.000000197 0.000000063 -0.000000267 12 6 0.000000150 0.000000037 0.000000304 13 6 0.000000023 0.000000374 -0.000000010 14 6 -0.000000231 0.000000195 -0.000000396 15 6 0.000000032 0.000000064 -0.000000343 16 6 -0.000000099 0.000000211 0.000000172 17 6 -0.000000161 0.000000642 0.000000360 18 6 -0.000000033 -0.000000558 -0.000000596 19 6 -0.000000034 0.000000421 0.000000367 20 6 -0.000000244 0.000000792 0.000000464 21 6 0.000000271 -0.000000139 0.000000533 22 6 0.000000176 -0.000000394 -0.000000436 23 6 -0.000000114 0.000000712 0.000000309 24 6 -0.000000004 -0.000000470 -0.000000500 25 6 -0.000000319 0.000000101 0.000000671 26 6 0.000000019 -0.000000667 -0.000000611 27 6 -0.000000090 -0.000000268 -0.000000378 28 6 0.000000065 -0.000000646 -0.000000656 29 6 -0.000000002 -0.000000214 -0.000000320 30 6 0.000000071 -0.000000345 -0.000000632 31 6 -0.000000354 -0.000000652 -0.000000511 32 1 -0.000000037 -0.000000099 -0.000000242 33 1 0.000000217 -0.000000219 0.000000253 34 1 0.000000221 -0.000000255 0.000000272 35 1 -0.000000339 0.000000325 -0.000000372 36 1 -0.000000345 0.000000427 -0.000000298 37 1 -0.000000365 0.000000156 -0.000000608 38 1 -0.000000042 0.000000295 0.000000312 39 1 -0.000000187 0.000000707 0.000000297 40 1 -0.000000014 0.000000323 0.000000351 41 1 -0.000000308 0.000001029 0.000000466 42 1 0.000000380 -0.000000128 0.000000785 43 1 0.000000191 -0.000000886 -0.000000491 44 1 0.000000316 0.000000449 0.000001134 45 1 0.000000133 -0.000000834 -0.000000674 46 1 -0.000000074 -0.000000053 -0.000000250 47 1 0.000000089 -0.000000845 -0.000000738 48 1 -0.000000163 -0.000000048 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000083 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.96D-11 DEPred=-6.32D-11 R=-6.26D-01 Trust test=-6.26D-01 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.39689099D-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: 0.55167 0.44833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 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D97 3.13928 -0.00000 -0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 -0.00000 0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 -0.00001 -0.00000 -0.00001 0.02673 D103 0.00918 0.00000 -0.00000 0.00000 -0.00000 0.00918 D104 -3.11784 -0.00000 -0.00001 -0.00000 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 -0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 -0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 -0.00000 0.00000 3.12288 D112 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 -0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.005223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671838 2.621706 2 9 0 -3.554166 -0.958768 1.771968 3 9 0 -6.963783 -0.889616 -1.441933 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101968 1.983028 0.745702 6 7 0 1.547138 -1.082996 0.259975 7 7 0 -1.827009 2.687796 -0.372878 8 7 0 -3.686369 3.488529 0.624285 9 7 0 8.584636 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290947 12 6 0 -1.349060 0.787612 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906788 15 6 0 0.480110 -1.430932 0.907698 16 6 0 -3.931949 -0.771248 0.483797 17 6 0 -3.423573 -0.236793 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187753 20 6 0 -4.761709 -0.391407 -2.121648 21 6 0 -3.218924 2.462675 1.314815 22 6 0 2.395878 -1.261430 2.404871 23 6 0 -5.668769 -0.737681 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805268 3.579435 -0.398378 26 6 0 5.127242 -0.656758 1.224536 27 6 0 3.959576 -0.086111 -0.813455 28 6 0 6.326038 -0.253760 0.657974 29 6 0 5.153745 0.318116 -1.390295 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653816 -1.243927 32 1 0 -1.545339 -2.022942 1.050769 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144602 -1.658516 36 1 0 -1.791735 -2.677202 -1.356492 37 1 0 -0.434535 -3.527914 -0.590883 38 1 0 -0.965737 1.199984 -1.302741 39 1 0 -2.690566 0.027775 -2.526459 40 1 0 -5.988685 -1.203346 0.958385 41 1 0 -5.104448 -0.247463 -3.140512 42 1 0 -3.640789 2.041826 2.216528 43 1 0 3.077526 -1.238511 3.243618 44 1 0 -2.874535 4.321616 -1.181327 45 1 0 5.129663 -1.051950 2.235724 46 1 0 3.029798 -0.028373 -1.369656 47 1 0 7.251791 -0.321630 1.220389 48 1 0 5.173437 0.698104 -2.406820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790867 7 N 5.881579 4.569558 6.350370 2.794802 1.350379 8 N 7.089616 4.594900 5.846268 4.737957 2.188973 9 N 9.349291 12.781290 15.664391 9.398596 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235589 9.933946 4.302823 5.604724 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875433 3.468090 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599003 11.068319 5.074721 6.554348 25 C 7.021854 5.085916 6.193115 3.992477 2.086161 26 C 4.709569 8.703892 12.383745 6.452148 7.710981 27 C 4.964233 7.993889 10.970888 4.760770 6.592012 28 C 6.083332 9.967770 13.469716 7.361041 8.720218 29 C 6.283835 9.351900 12.177674 5.927714 7.744662 30 C 6.763165 10.262517 13.379632 7.139473 8.738383 31 C 8.188651 11.647219 14.626433 8.360956 9.972913 32 H 2.800027 2.384949 6.071040 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761693 3.034585 5.746301 4.830504 2.129496 43 H 2.451893 6.798776 11.086207 6.084874 6.591287 44 H 7.968120 6.088210 6.629239 4.586617 3.127187 45 H 4.444326 8.696702 12.641318 6.965186 7.982966 46 H 4.883531 7.354183 10.030883 3.813606 5.903855 47 H 6.790837 10.838768 14.473876 8.408006 9.645184 48 H 7.106843 9.817258 12.278598 6.077099 8.032493 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531702 14 C 3.005868 5.362143 6.863084 10.066801 2.545157 15 C 1.295822 4.891482 6.452982 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613945 4.437417 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371308 19 C 6.824709 5.032819 4.720267 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414441 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986717 14.370199 4.327774 24 C 2.446590 6.672722 8.631298 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754727 4.038001 26 C 3.732184 7.880315 9.758250 4.832391 6.767388 27 C 2.822391 6.432203 8.561871 4.835151 5.497381 28 C 4.866613 8.728550 10.688974 3.509380 7.856295 29 C 4.206437 7.441871 9.605085 3.512157 6.788264 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455178 9.663377 11.766427 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045062 9.256720 2.813202 36 H 4.037640 5.454534 6.747544 11.012162 2.760225 37 H 3.260155 6.373504 7.828252 10.151662 3.496611 38 H 3.737462 1.954486 4.043848 9.561803 1.929021 39 H 5.191932 3.529781 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516983 5.197802 5.490198 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901786 43 H 3.356844 7.249096 8.657719 7.743191 5.761916 44 H 7.130104 2.102444 2.147869 11.945230 4.873143 45 H 4.091336 8.317799 10.046647 5.636958 7.075449 46 H 2.442582 5.653292 7.839088 5.658782 4.695872 47 H 5.834821 9.696378 11.598103 3.486759 8.845927 48 H 4.840884 7.556589 9.770887 3.491783 7.107905 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142818 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151217 6.637897 8.276403 6.579989 4.721818 27 C 5.188902 5.691308 6.947880 5.362860 4.108235 28 C 7.339020 7.754981 9.366534 7.651551 5.968498 29 C 6.549917 6.958968 8.211049 6.628847 5.493888 30 C 7.514188 7.898429 9.341686 7.676713 6.294983 31 C 8.887422 9.217867 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339370 6.839642 8.562707 6.878858 4.850322 46 H 4.528524 5.065625 6.081789 4.610926 3.695189 47 H 8.283086 8.673900 10.361681 8.623993 6.869060 48 H 7.013776 7.379120 8.447625 6.965342 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.106000 6.802415 4.128209 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102870 7.257720 5.179114 4.750254 26 C 9.090146 9.070489 2.508880 10.458049 10.443118 27 C 8.026734 7.446675 2.476205 9.327944 8.824137 28 C 10.272509 10.047955 3.777796 11.631089 11.431684 29 C 9.340705 8.603733 3.756219 10.622169 9.967674 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448030 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559258 38 H 3.984457 2.885440 4.845002 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316703 4.598910 7.064411 3.955762 5.098712 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233681 9.480850 2.741199 10.605515 10.828770 46 H 7.242450 6.469277 2.659850 8.498598 7.836126 47 H 11.216986 11.087232 4.657331 12.584796 12.469894 48 H 9.665544 8.670942 4.626316 10.889430 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231827 7.962365 0.000000 26 C 8.910527 3.036308 11.050022 1.402751 9.138046 27 C 7.909280 3.766185 9.655548 1.402996 7.705299 28 C 9.945691 4.417375 12.136947 2.424393 9.959418 29 C 9.056398 4.950159 10.877013 2.424381 8.658290 30 C 10.014958 5.216379 12.062681 2.800119 9.744617 31 C 11.244027 6.622182 13.321774 4.229540 10.822224 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760955 6.105836 4.568849 3.887185 34 H 2.649698 4.450335 5.155369 5.915378 4.131559 35 H 6.296463 4.862257 5.744742 4.853031 6.445235 36 H 5.965826 5.804169 4.341031 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577222 5.089498 5.509244 3.140626 39 H 4.578568 7.200832 3.377344 7.303192 4.142002 40 H 4.608506 8.508620 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799567 8.189707 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473988 5.779869 8.548410 1.081036 45 H 9.104920 2.747011 11.315088 2.163252 9.557790 46 H 7.242806 4.021112 8.730736 2.146168 6.928755 47 H 10.834996 5.085873 13.139142 3.409993 10.907939 48 H 9.348583 5.891263 11.011169 3.410030 8.717548 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813221 6.126233 8.077305 7.504469 8.383432 33 H 5.683129 4.819722 6.764285 6.054489 6.927086 34 H 6.965091 6.346855 8.177159 7.655791 8.485119 35 H 6.172727 4.650609 7.109576 5.830341 6.966610 36 H 7.656118 6.331368 8.708007 7.563912 8.671662 37 H 6.517104 5.586033 7.614793 6.830804 7.755656 38 H 6.852664 5.113918 7.689458 6.183317 7.402094 39 H 8.698084 6.868169 9.566558 7.931480 9.229650 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359368 12.045105 10.421788 11.726094 42 H 9.227392 8.454257 10.345842 9.660444 10.545993 43 H 2.935382 4.308814 4.267098 5.311019 5.297214 44 H 9.726295 8.140545 10.438757 8.973570 10.097067 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206772 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127352 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176301 5.531638 42 H 11.823679 4.719348 3.650928 2.549126 6.701421 43 H 6.632346 5.176369 4.580337 5.216321 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848546 5.916276 7.000654 6.630334 46 H 4.602419 5.546948 4.307079 5.827705 3.809084 47 H 2.670549 8.961736 7.668977 9.029391 8.124993 48 H 2.672845 8.031249 6.531315 8.177518 6.058477 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417974 0.000000 40 H 5.014509 6.217108 6.009883 4.953523 0.000000 41 H 4.478886 6.250604 4.754097 2.505922 4.300761 42 H 6.201185 7.013104 4.499984 5.239776 4.198414 43 H 6.851318 5.681491 6.554664 8.256401 9.349851 44 H 7.084250 8.241198 3.660989 4.503366 6.693393 45 H 7.965627 6.714194 7.399044 9.219554 11.192506 46 H 5.501241 4.985467 4.180626 5.836429 9.387938 47 H 9.694039 8.522944 8.729791 10.630682 13.272388 48 H 7.810858 7.253014 6.257822 7.893428 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546608 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300143 2.293888 10.228325 0.000000 46 H 8.327658 7.851317 4.769593 7.336145 4.296035 47 H 13.103419 11.190465 4.728490 11.396071 2.463271 48 H 10.347334 10.043482 6.330149 8.910754 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836957435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293348513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1621 851. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000071 -0.000000475 -0.000000377 2 9 0.000000096 -0.000000029 0.000000095 3 9 -0.000000212 0.000000869 0.000000499 4 8 -0.000000048 0.000000314 0.000000102 5 7 0.000000283 0.000000051 0.000000580 6 7 0.000000016 -0.000000130 -0.000000295 7 7 0.000000170 0.000000166 0.000000578 8 7 0.000000294 0.000000094 0.000000942 9 7 -0.000000017 -0.000000423 -0.000000640 10 6 0.000000003 0.000000146 0.000000159 11 6 -0.000000091 0.000000010 -0.000000194 12 6 0.000000216 -0.000000124 0.000000315 13 6 -0.000000088 0.000000329 0.000000243 14 6 -0.000000322 0.000000225 -0.000000395 15 6 -0.000000078 -0.000000322 -0.000000276 16 6 -0.000000012 0.000000216 0.000000344 17 6 -0.000000199 0.000000630 0.000000240 18 6 0.000000055 -0.000000422 -0.000000409 19 6 -0.000000048 0.000000418 0.000000326 20 6 -0.000000241 0.000000805 0.000000380 21 6 0.000000344 0.000000062 0.000000857 22 6 0.000000154 -0.000000726 -0.000000555 23 6 -0.000000155 0.000000701 0.000000414 24 6 -0.000000063 -0.000000446 -0.000000501 25 6 0.000000405 0.000000382 0.000001075 26 6 0.000000074 -0.000000694 -0.000000631 27 6 -0.000000030 -0.000000187 -0.000000356 28 6 0.000000080 -0.000000693 -0.000000665 29 6 -0.000000113 -0.000000192 -0.000000391 30 6 -0.000000029 -0.000000446 -0.000000552 31 6 -0.000000145 -0.000000462 -0.000000527 32 1 -0.000000077 -0.000000073 -0.000000231 33 1 0.000000171 -0.000000202 0.000000227 34 1 0.000000235 -0.000000235 0.000000229 35 1 -0.000000318 0.000000324 -0.000000403 36 1 -0.000000361 0.000000399 -0.000000336 37 1 -0.000000347 0.000000129 -0.000000615 38 1 0.000000005 0.000000325 0.000000346 39 1 -0.000000223 0.000000699 0.000000268 40 1 0.000000002 0.000000331 0.000000348 41 1 -0.000000307 0.000001031 0.000000447 42 1 0.000000399 -0.000000113 0.000000749 43 1 0.000000220 -0.000000911 -0.000000511 44 1 0.000000274 0.000000457 0.000001102 45 1 0.000000134 -0.000000906 -0.000000658 46 1 -0.000000106 -0.000000009 -0.000000277 47 1 0.000000085 -0.000000883 -0.000000746 48 1 -0.000000154 -0.000000010 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.68D-11 DEPred=-4.01D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.33400414D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 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-0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.583035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671831 2.621709 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963783 -0.889621 -1.441926 4 8 0 -0.771347 0.245912 -1.229454 5 7 0 -2.101967 1.983030 0.745695 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687794 -0.372888 8 7 0 -3.686371 3.488528 0.624269 9 7 0 8.584635 0.992331 -1.721466 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349058 0.787615 1.042876 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643292 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187758 20 6 0 -4.761711 -0.391414 -2.121646 21 6 0 -3.218925 2.462677 1.314804 22 6 0 2.395879 -1.261427 2.404873 23 6 0 -5.668770 -0.737684 -1.129732 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398392 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086079 -0.813442 28 6 0 6.326043 -0.253790 0.657965 29 6 0 5.153740 0.318149 -1.390281 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545339 -2.022939 1.050774 33 1 0 -0.293425 1.048740 1.149653 34 1 0 -1.717343 0.385044 1.985319 35 1 0 -0.124130 -2.144607 -1.658511 36 1 0 -1.791736 -2.677206 -1.356486 37 1 0 -0.434536 -3.527916 -0.590874 38 1 0 -0.965736 1.199981 -1.302745 39 1 0 -2.690568 0.027767 -2.526460 40 1 0 -5.988684 -1.203343 0.958392 41 1 0 -5.104451 -0.247473 -3.140509 42 1 0 -3.640791 2.041831 2.216517 43 1 0 3.077528 -1.238506 3.243619 44 1 0 -2.874534 4.321611 -1.181343 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029790 -0.028318 -1.369636 47 1 0 7.251799 -0.321684 1.220370 48 1 0 5.173429 0.698163 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681570 3.059373 4.790866 7 N 5.881579 4.569558 6.350371 2.794801 1.350379 8 N 7.089617 4.594897 5.846262 4.737954 2.188973 9 N 9.349290 12.781287 15.664393 9.398596 11.012349 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827447 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152742 7.824660 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933945 4.302824 5.604725 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875433 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050913 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599001 11.068319 5.074721 6.554347 25 C 7.021854 5.085915 6.193115 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452153 7.710995 27 C 4.964232 7.993882 10.970887 4.760764 6.591993 28 C 6.083331 9.967772 13.469718 7.361045 8.720230 29 C 6.283833 9.351894 12.177674 5.927709 7.744644 30 C 6.763164 10.262514 13.379633 7.139473 8.738379 31 C 8.188649 11.647216 14.626435 8.360956 9.972908 32 H 2.800027 2.384947 6.071038 3.308501 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075309 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121836 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353140 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034581 5.746295 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084876 6.591289 44 H 7.968120 6.088210 6.629239 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965193 7.982992 46 H 4.883529 7.354173 10.030881 3.813593 5.903819 47 H 6.790837 10.838771 14.473878 8.408012 9.645204 48 H 7.106841 9.817249 12.278598 6.077090 8.032464 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535543 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312940 4.119675 11.709761 1.531703 14 C 3.005869 5.362142 6.863080 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269159 12.831145 2.571201 17 C 5.436372 3.613945 4.437411 12.071057 2.543257 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032819 4.720263 14.123171 3.861224 20 C 6.778789 4.599148 4.873434 13.423853 3.838359 21 C 6.033225 2.199186 1.322011 12.276192 3.504229 22 C 2.313607 6.414443 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370200 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754722 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822394 6.432181 8.561849 4.835151 5.497375 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441850 9.605065 3.512157 6.788259 30 C 5.059976 8.535939 10.622197 2.592457 7.869071 31 C 6.455178 9.663373 11.766423 1.163035 9.183521 32 H 3.327502 4.929214 5.928084 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330941 2.162197 34 H 3.973510 3.297852 3.919329 10.965391 2.202718 35 H 2.756946 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012165 2.760225 37 H 3.260156 6.373504 7.828249 10.151665 3.496611 38 H 3.737460 1.954485 4.043846 9.561801 1.929021 39 H 5.191933 3.529781 4.784933 11.344981 2.702397 40 H 7.569074 5.850881 5.236977 14.979461 4.725561 41 H 7.516983 5.197803 5.490192 13.818172 4.710258 42 H 6.364526 3.226779 2.151805 12.886823 3.901783 43 H 3.356844 7.249098 8.657723 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945225 4.873142 45 H 4.091331 8.317826 10.046680 5.636958 7.075455 46 H 2.442588 5.653251 7.839048 5.658782 4.695861 47 H 5.834818 9.696399 11.598129 3.486759 8.845932 48 H 4.840888 7.556555 9.770852 3.491782 7.107897 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643928 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798989 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637908 8.276406 6.579980 4.721816 27 C 5.188905 5.691293 6.947877 5.362873 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549920 6.958954 8.211046 6.628858 5.493889 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217864 10.634232 8.980401 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065597 6.081782 4.610950 3.695193 47 H 8.283083 8.673914 10.361686 8.623982 6.869058 48 H 7.013780 7.379098 8.447620 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105997 6.802416 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257721 5.179113 4.750253 26 C 9.090148 9.070492 2.508880 10.458050 10.443120 27 C 8.026730 7.446674 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340701 8.603733 3.756219 10.622166 9.967675 30 C 10.389083 9.843687 4.267621 11.710036 11.220755 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803245 33 H 4.122446 4.470817 3.570089 5.448029 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064412 3.955756 5.098706 43 H 7.547694 8.272068 2.218150 8.899716 9.537153 44 H 5.461504 4.629229 7.980421 5.938690 5.163159 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469274 2.659850 8.498592 7.836124 47 H 11.216989 11.087237 4.657331 12.584799 12.469898 48 H 9.665538 8.670941 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231826 7.962365 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909261 3.766182 9.655547 1.402996 7.705277 28 C 9.945704 4.417375 12.136949 2.424392 9.959433 29 C 9.056379 4.950157 10.877012 2.424381 8.658268 30 C 10.014955 5.216377 12.062682 2.800118 9.744614 31 C 11.244023 6.622180 13.321775 4.229539 10.822219 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760958 6.105836 4.568848 3.887184 34 H 2.649698 4.450336 5.155369 5.915377 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703479 5.955919 5.380501 7.494786 38 H 3.677340 5.577223 5.089500 5.509244 3.140625 39 H 4.578565 7.200834 3.377344 7.303194 4.142000 40 H 4.608502 8.508618 2.163202 9.947129 5.903385 41 H 5.545263 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883922 4.799561 8.189708 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779869 8.548410 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557821 46 H 7.242770 4.021109 8.730733 2.146168 6.928714 47 H 10.835019 5.085874 13.139145 3.409993 10.907964 48 H 9.348552 5.891260 11.011168 3.410030 8.717511 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683142 4.819703 6.764295 6.054472 6.927082 34 H 6.965100 6.346841 8.177165 7.655778 8.485116 35 H 6.172719 4.650624 7.109570 5.830354 6.966613 36 H 7.656110 6.331380 8.708001 7.563923 8.671665 37 H 6.517090 5.586050 7.614783 6.830819 7.755659 38 H 6.852672 5.113905 7.689465 6.183306 7.402093 39 H 8.698087 6.868169 9.566562 7.931481 9.229653 40 H 11.132540 10.166389 12.354934 11.488464 12.522098 41 H 11.131428 9.359369 12.045108 10.421790 11.726097 42 H 9.227408 8.454239 10.345855 9.660427 10.545991 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726313 8.140522 10.438772 8.973547 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845514 2.588694 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713274 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063135 2.488744 4.898482 4.857326 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467151 39 H 10.368897 4.279432 4.505828 4.629359 3.472628 40 H 13.870785 4.519246 6.127351 4.671392 6.490543 41 H 12.856731 5.778097 6.575076 6.176301 5.531638 42 H 11.823675 4.719346 3.650930 2.549127 6.701418 43 H 6.632341 5.176370 4.580339 5.216322 5.924738 44 H 11.079097 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916300 7.000672 6.630316 46 H 4.602419 5.546954 4.307044 5.827681 3.809113 47 H 2.670549 8.961733 7.668994 9.029403 8.124982 48 H 2.672845 8.031253 6.531289 8.177498 6.058499 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417976 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198408 43 H 6.851317 5.681490 6.554665 8.256403 9.349850 44 H 7.084248 8.241197 3.660987 4.503364 6.693393 45 H 7.965610 6.714167 7.399057 9.219557 11.192508 46 H 5.501263 4.985499 4.180600 5.836427 9.387932 47 H 9.694029 8.522926 8.729802 10.630687 13.272390 48 H 7.810876 7.253040 6.257803 7.893427 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425163 7.546612 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588277 9.300172 2.293897 10.228357 0.000000 46 H 8.327658 7.851284 4.769587 7.336102 4.296034 47 H 13.103422 11.190488 4.728492 11.396098 2.463271 48 H 10.347336 10.043453 6.330142 8.910715 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839629863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296020619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3255 2870. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000719 -0.000000436 2 9 0.000000068 -0.000000039 0.000000166 3 9 -0.000000211 0.000000873 0.000000507 4 8 -0.000000130 0.000000271 0.000000127 5 7 0.000000253 -0.000000003 0.000000575 6 7 -0.000000091 -0.000000246 -0.000000390 7 7 0.000000236 0.000000296 0.000000847 8 7 0.000000482 0.000000343 0.000001078 9 7 -0.000000039 -0.000000406 -0.000000610 10 6 0.000000007 0.000000101 0.000000117 11 6 -0.000000131 0.000000058 -0.000000195 12 6 0.000000188 -0.000000046 0.000000312 13 6 -0.000000082 0.000000341 0.000000122 14 6 -0.000000275 0.000000208 -0.000000401 15 6 -0.000000059 -0.000000143 -0.000000269 16 6 -0.000000008 0.000000240 0.000000229 17 6 -0.000000151 0.000000626 0.000000352 18 6 0.000000031 -0.000000500 -0.000000420 19 6 -0.000000023 0.000000413 0.000000365 20 6 -0.000000214 0.000000810 0.000000405 21 6 0.000000372 -0.000000070 0.000000728 22 6 0.000000098 -0.000000592 -0.000000379 23 6 -0.000000156 0.000000698 0.000000372 24 6 0.000000003 -0.000000452 -0.000000485 25 6 0.000000121 0.000000233 0.000000830 26 6 0.000000166 -0.000000670 -0.000000571 27 6 -0.000000049 -0.000000198 -0.000000471 28 6 0.000000065 -0.000000624 -0.000000762 29 6 0.000000071 -0.000000209 -0.000000337 30 6 0.000000064 -0.000000394 -0.000000590 31 6 -0.000000314 -0.000000567 -0.000000488 32 1 -0.000000035 -0.000000073 -0.000000248 33 1 0.000000202 -0.000000218 0.000000246 34 1 0.000000233 -0.000000241 0.000000239 35 1 -0.000000335 0.000000314 -0.000000383 36 1 -0.000000341 0.000000412 -0.000000315 37 1 -0.000000358 0.000000144 -0.000000615 38 1 -0.000000017 0.000000307 0.000000318 39 1 -0.000000219 0.000000706 0.000000282 40 1 -0.000000015 0.000000326 0.000000349 41 1 -0.000000313 0.000001031 0.000000449 42 1 0.000000394 -0.000000114 0.000000748 43 1 0.000000204 -0.000000892 -0.000000505 44 1 0.000000287 0.000000471 0.000001109 45 1 0.000000117 -0.000000858 -0.000000667 46 1 -0.000000135 -0.000000044 -0.000000277 47 1 0.000000052 -0.000000861 -0.000000735 48 1 -0.000000177 -0.000000046 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001109 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.91D-11 DEPred=-4.58D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.02213563D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 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 0.000038 0.000004 NO Predicted change in Energy=-2.024916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671848 2.621700 2 9 0 -3.554166 -0.958776 1.771964 3 9 0 -6.963783 -0.889609 -1.441935 4 8 0 -0.771347 0.245920 -1.229450 5 7 0 -2.101968 1.983026 0.745710 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827009 2.687797 -0.372868 8 7 0 -3.686367 3.488529 0.624300 9 7 0 8.584635 0.992321 -1.721474 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290941 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548621 -0.906796 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423573 -0.236785 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391398 -2.121649 21 6 0 -3.218923 2.462672 1.314825 22 6 0 2.395877 -1.261436 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398364 26 6 0 5.127236 -0.656719 1.224549 27 6 0 3.959582 -0.086149 -0.813469 28 6 0 6.326032 -0.253723 0.657987 29 6 0 5.153751 0.318076 -1.390310 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022945 1.050762 33 1 0 -0.293427 1.048732 1.149663 34 1 0 -1.717346 0.385030 1.985323 35 1 0 -0.124128 -2.144596 -1.658522 36 1 0 -1.791734 -2.677196 -1.356502 37 1 0 -0.434535 -3.527912 -0.590895 38 1 0 -0.965737 1.199989 -1.302736 39 1 0 -2.690566 0.027785 -2.526458 40 1 0 -5.988686 -1.203350 0.958381 41 1 0 -5.104449 -0.247449 -3.140512 42 1 0 -3.640787 2.041821 2.216537 43 1 0 3.077524 -1.238523 3.243617 44 1 0 -2.874534 4.321622 -1.181310 45 1 0 5.129653 -1.051878 2.235751 46 1 0 3.029808 -0.028439 -1.369681 47 1 0 7.251780 -0.321562 1.220412 48 1 0 5.173447 0.698034 -2.406847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998687 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322110 8.681571 3.059374 4.790867 7 N 5.881579 4.569560 6.350370 2.794802 1.350379 8 N 7.089616 4.594903 5.846271 4.737958 2.188973 9 N 9.349293 12.781291 15.664390 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905841 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152744 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317149 17 C 6.224929 3.619403 3.615024 2.749906 3.607567 18 C 2.538547 6.235588 9.933946 4.302824 5.604723 19 C 6.536342 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468093 5.732495 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788778 23 C 7.489451 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599003 11.068320 5.074721 6.554347 25 C 7.021854 5.085918 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710962 27 C 4.964235 7.993895 10.970890 4.760778 6.592034 28 C 6.083332 9.967766 13.469715 7.361036 8.720202 29 C 6.283836 9.351906 12.177676 5.927720 7.744682 30 C 6.763166 10.262517 13.379632 7.139473 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263175 3.879403 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098699 5.121837 37 H 3.893428 4.681416 7.093376 3.842265 5.910776 38 H 5.155366 4.562238 6.353137 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393758 42 H 5.761693 3.034589 5.746304 4.830505 2.129497 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968120 6.088213 6.629240 4.586618 3.127187 45 H 4.444326 8.696694 12.641317 6.965178 7.982932 46 H 4.883533 7.354195 10.030887 3.813623 5.903897 47 H 6.790837 10.838760 14.473873 8.407998 9.645158 48 H 7.106844 9.817266 12.278601 6.077109 8.032527 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599963 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380062 10.275987 0.000000 11 C 2.480919 4.441430 5.821288 10.016624 1.556886 12 C 3.535544 2.417335 3.596275 10.313190 1.549554 13 C 4.624163 3.312940 4.119682 11.709761 1.531703 14 C 3.005868 5.362143 6.863086 10.066797 2.545157 15 C 1.295822 4.891482 6.452982 8.858218 2.527076 16 C 5.492512 4.138800 4.269166 12.831146 2.571201 17 C 5.436373 3.613944 4.437419 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032819 4.720271 14.123171 3.861225 20 C 6.778790 4.599147 4.873442 13.423850 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504233 22 C 2.313607 6.414439 7.919993 7.772185 4.748264 23 C 7.356621 5.202484 4.986720 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754730 4.038002 26 C 3.732187 7.880295 9.758226 4.832390 6.767383 27 C 2.822387 6.432227 8.561895 4.835151 5.497388 28 C 4.866614 8.728533 10.688954 3.509380 7.856290 29 C 4.206434 7.441893 9.605108 3.512157 6.788270 30 C 5.059975 8.535944 10.622201 2.592457 7.869072 31 C 6.455177 9.663379 11.766428 1.163035 9.183521 32 H 3.327501 4.929215 5.928088 10.926733 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973511 3.297852 3.919329 10.965399 2.202718 35 H 2.756946 5.282493 7.045064 9.256715 2.813203 36 H 4.037640 5.454533 6.747546 11.012157 2.760224 37 H 3.260156 6.373504 7.828254 10.151657 3.496611 38 H 3.737462 1.954486 4.043849 9.561804 1.929021 39 H 5.191934 3.529780 4.784939 11.344977 2.702396 40 H 7.569076 5.850881 5.236985 14.979462 4.725561 41 H 7.516984 5.197801 5.490200 13.818166 4.710258 42 H 6.364526 3.226778 2.151805 12.886828 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091342 8.317765 10.046606 5.636957 7.075441 46 H 2.442575 5.653339 7.839135 5.658782 4.695886 47 H 5.834823 9.696349 11.598069 3.486759 8.845919 48 H 4.840879 7.556627 9.770928 3.491783 7.107914 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070397 0.000000 15 C 1.502134 2.878554 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851268 4.278193 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798992 2.525110 3.396483 5.990207 5.385980 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151220 6.637883 8.276399 6.580000 4.721821 27 C 5.188899 5.691325 6.947885 5.362846 4.108233 28 C 7.339022 7.754970 9.366531 7.651559 5.968500 29 C 6.549913 6.958982 8.211053 6.628833 5.493886 30 C 7.514187 7.898431 9.341686 7.676710 6.294983 31 C 8.887420 9.217869 10.634232 8.980394 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724199 3.888080 2.128570 3.580771 4.896371 40 H 5.168285 5.049474 3.426655 5.672217 6.472996 41 H 5.608805 5.716212 3.426368 5.364925 6.998278 42 H 4.959784 2.864006 3.700778 6.235155 5.545710 43 H 4.950125 5.342572 7.142230 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339377 6.839617 8.562702 6.878881 4.850327 46 H 4.528518 5.065657 6.081798 4.610898 3.695185 47 H 8.283090 8.673882 10.361676 8.624007 6.869063 48 H 7.013770 7.379144 8.447632 6.965319 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414275 4.106002 6.802413 4.128212 4.726020 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257719 5.179116 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443117 27 C 8.026739 7.446679 2.476205 9.327948 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416593 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170900 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405855 2.965027 5.338907 4.190255 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885439 4.845002 5.035185 4.196729 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316707 4.598912 7.064409 3.955766 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461507 4.629231 7.980418 5.938692 5.163161 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242459 6.469284 2.659850 8.498605 7.836131 47 H 11.216980 11.087229 4.657331 12.584792 12.469891 48 H 9.665550 8.670946 4.626316 10.889435 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807845 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231828 7.962364 0.000000 26 C 8.910506 3.036307 11.050021 1.402751 9.138024 27 C 7.909302 3.766188 9.655551 1.402996 7.705324 28 C 9.945673 4.417375 12.136945 2.424393 9.959399 29 C 9.056418 4.950163 10.877015 2.424381 8.658314 30 C 10.014959 5.216381 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321773 4.229539 10.822226 32 H 4.794933 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450334 5.155368 5.915378 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445236 36 H 5.965828 5.804169 4.341033 6.371067 6.410207 37 H 6.875440 4.703482 5.955920 5.380502 7.494789 38 H 3.677342 5.577222 5.089497 5.509244 3.140627 39 H 4.578569 7.200832 3.377343 7.303193 4.142002 40 H 4.608509 8.508619 2.163202 9.947130 5.903387 41 H 5.545268 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799570 8.189706 3.146438 43 H 7.554093 1.081048 9.791564 2.946812 8.431133 44 H 3.131292 8.473987 5.779871 8.548409 1.081036 45 H 9.104883 2.747007 11.315086 2.163252 9.557751 46 H 7.242848 4.021116 8.730741 2.146167 6.928805 47 H 10.834966 5.085872 13.139138 3.409993 10.907907 48 H 9.348619 5.891267 11.011173 3.410030 8.717590 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790773 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077308 7.504466 8.383431 33 H 5.683111 4.819743 6.764271 6.054508 6.927088 34 H 6.965079 6.346870 8.177149 7.655805 8.485122 35 H 6.172738 4.650592 7.109584 5.830325 6.966606 36 H 7.656128 6.331355 8.708014 7.563898 8.671659 37 H 6.517122 5.586013 7.614807 6.830785 7.755654 38 H 6.852653 5.113933 7.689448 6.183330 7.402095 39 H 8.698082 6.868172 9.566556 7.931482 9.229649 40 H 11.132536 10.166397 12.354931 11.488472 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227372 8.454278 10.345825 9.660463 10.545994 43 H 2.935379 4.308821 4.267098 5.311026 5.297219 44 H 9.726272 8.140571 10.438736 8.973595 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782427 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588694 1.779431 0.000000 35 H 8.206767 3.061839 4.255809 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488743 4.898481 4.857326 1.774752 38 H 8.563017 4.032641 2.547380 3.469929 3.467151 39 H 10.368893 4.279433 4.505827 4.629357 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490545 41 H 12.856727 5.778099 6.575076 6.176299 5.531641 42 H 11.823680 4.719350 3.650927 2.549126 6.701423 43 H 6.632350 5.176368 4.580337 5.216321 5.924737 44 H 11.079103 6.855833 4.775706 5.182992 7.043042 45 H 4.584757 6.848554 5.916244 7.000630 6.630355 46 H 4.602418 5.546942 4.307120 5.827734 3.809050 47 H 2.670549 8.961740 7.668954 9.029373 8.125007 48 H 2.672844 8.031243 6.531345 8.177540 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417973 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754096 2.505922 4.300761 42 H 6.201188 7.013106 4.499985 5.239777 4.198419 43 H 6.851317 5.681490 6.554665 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503366 6.693395 45 H 7.965648 6.714228 7.399026 9.219552 11.192501 46 H 5.501214 4.985428 4.180658 5.836436 9.387946 47 H 9.694052 8.522966 8.729776 10.630679 13.272383 48 H 7.810835 7.252983 6.257844 7.893431 11.812419 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300106 2.293876 10.228285 0.000000 46 H 8.327661 7.851356 4.769601 7.336196 4.296035 47 H 13.103417 11.190436 4.728487 11.396037 2.463269 48 H 10.347335 10.043514 6.330157 8.910799 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835287508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291678903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1279 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000000363 -0.000000307 2 9 0.000000140 -0.000000044 0.000000204 3 9 -0.000000203 0.000000865 0.000000493 4 8 -0.000000050 0.000000338 0.000000145 5 7 0.000000260 0.000000109 0.000000545 6 7 -0.000000085 -0.000000160 -0.000000346 7 7 0.000000153 0.000000075 0.000000589 8 7 0.000000213 0.000000041 0.000000954 9 7 -0.000000106 -0.000000491 -0.000000625 10 6 -0.000000079 0.000000206 0.000000084 11 6 -0.000000028 -0.000000095 -0.000000229 12 6 0.000000143 -0.000000110 0.000000247 13 6 -0.000000075 0.000000323 0.000000318 14 6 -0.000000342 0.000000271 -0.000000394 15 6 0.000000009 -0.000000325 -0.000000342 16 6 0.000000015 0.000000262 0.000000172 17 6 -0.000000189 0.000000616 0.000000256 18 6 0.000000028 -0.000000373 -0.000000374 19 6 -0.000000108 0.000000412 0.000000282 20 6 -0.000000228 0.000000805 0.000000368 21 6 0.000000381 0.000000073 0.000000854 22 6 0.000000145 -0.000000818 -0.000000500 23 6 -0.000000148 0.000000701 0.000000476 24 6 0.000000044 -0.000000445 -0.000000450 25 6 0.000000533 0.000000387 0.000001094 26 6 0.000000009 -0.000000716 -0.000000608 27 6 -0.000000096 -0.000000188 -0.000000318 28 6 0.000000025 -0.000000736 -0.000000585 29 6 -0.000000187 -0.000000190 -0.000000478 30 6 -0.000000065 -0.000000491 -0.000000532 31 6 0.000000135 -0.000000294 -0.000000609 32 1 -0.000000100 -0.000000089 -0.000000198 33 1 0.000000226 -0.000000189 0.000000230 34 1 0.000000235 -0.000000239 0.000000268 35 1 -0.000000338 0.000000308 -0.000000379 36 1 -0.000000353 0.000000390 -0.000000340 37 1 -0.000000346 0.000000137 -0.000000627 38 1 0.000000023 0.000000318 0.000000345 39 1 -0.000000244 0.000000701 0.000000264 40 1 0.000000011 0.000000333 0.000000357 41 1 -0.000000302 0.000001031 0.000000448 42 1 0.000000398 -0.000000117 0.000000751 43 1 0.000000220 -0.000000907 -0.000000536 44 1 0.000000256 0.000000463 0.000001103 45 1 0.000000134 -0.000000920 -0.000000683 46 1 -0.000000125 0.000000009 -0.000000293 47 1 0.000000126 -0.000000899 -0.000000725 48 1 -0.000000151 0.000000023 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.91D-11 DEPred=-2.02D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.48989765D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.122440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671827 2.621710 2 9 0 -3.554164 -0.958764 1.771970 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771346 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827008 2.687795 -0.372886 8 7 0 -3.686373 3.488527 0.624270 9 7 0 8.584636 0.992327 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349060 0.787615 1.042877 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548626 -0.906781 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980270 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391414 -2.121647 21 6 0 -3.218927 2.462676 1.314805 22 6 0 2.395880 -1.261425 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579433 -0.398390 26 6 0 5.127246 -0.656789 1.224525 27 6 0 3.959572 -0.086079 -0.813443 28 6 0 6.326043 -0.253791 0.657964 29 6 0 5.153741 0.318148 -1.390282 30 6 0 6.345016 0.238215 -0.655517 31 6 0 7.579641 0.653818 -1.243924 32 1 0 -1.545338 -2.022938 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717345 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658511 36 1 0 -1.791735 -2.677206 -1.356485 37 1 0 -0.434535 -3.527915 -0.590874 38 1 0 -0.965735 1.199982 -1.302743 39 1 0 -2.690567 0.027768 -2.526460 40 1 0 -5.988684 -1.203345 0.958389 41 1 0 -5.104449 -0.247472 -3.140510 42 1 0 -3.640793 2.041829 2.216518 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874535 4.321612 -1.181341 45 1 0 5.129670 -1.052009 2.235703 46 1 0 3.029790 -0.028319 -1.369637 47 1 0 7.251799 -0.321685 1.220370 48 1 0 5.173430 0.698160 -2.406799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998684 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790867 7 N 5.881576 4.569558 6.350371 2.794801 1.350379 8 N 7.089614 4.594898 5.846262 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012352 10 C 3.820455 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124262 6.366440 2.394038 3.813388 12 C 3.595796 2.905839 6.364943 2.406382 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827447 14 C 3.952138 4.155613 6.402098 2.813291 4.995240 15 C 1.751119 4.152742 7.824660 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933945 4.302823 5.604725 19 C 6.536340 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021851 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710997 27 C 4.964232 7.993883 10.970887 4.760764 6.591995 28 C 6.083331 9.967773 13.469718 7.361045 8.720232 29 C 6.283833 9.351895 12.177674 5.927709 7.744646 30 C 6.763164 10.262515 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384947 6.071039 3.308502 4.055945 33 H 3.263172 3.879402 7.413987 2.555991 2.075308 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993951 6.957207 2.513475 5.170051 36 H 4.824479 3.980757 5.472918 3.098702 5.121836 37 H 3.893431 4.681416 7.093375 3.842265 5.910776 38 H 5.155363 4.562237 6.353140 0.976425 2.469877 39 H 6.418759 4.493945 4.503130 2.326634 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393759 42 H 5.761691 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084874 6.591288 44 H 7.968117 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982993 46 H 4.883529 7.354174 10.030881 3.813593 5.903821 47 H 6.790836 10.838772 14.473878 8.408011 9.645206 48 H 7.106841 9.817250 12.278597 6.077091 8.032467 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634642 12.740139 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596274 10.313186 1.549554 13 C 4.624162 3.312940 4.119675 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269159 12.831145 2.571201 17 C 5.436372 3.613945 4.437411 12.071057 2.543257 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032819 4.720263 14.123171 3.861224 20 C 6.778789 4.599148 4.873433 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276195 3.504229 22 C 2.313608 6.414441 7.919999 7.772181 4.748265 23 C 7.356619 5.202485 4.986712 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880331 9.758270 4.832391 6.767392 27 C 2.822394 6.432183 8.561851 4.835151 5.497376 28 C 4.866611 8.728564 10.688992 3.509380 7.856298 29 C 4.206440 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869071 31 C 6.455178 9.663375 11.766426 1.163035 9.183521 32 H 3.327502 4.929214 5.928084 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330944 2.162197 34 H 3.973511 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747540 11.012164 2.760225 37 H 3.260155 6.373503 7.828249 10.151663 3.496611 38 H 3.737460 1.954485 4.043846 9.561801 1.929021 39 H 5.191933 3.529781 4.784933 11.344980 2.702397 40 H 7.569074 5.850881 5.236978 14.979462 4.725561 41 H 7.516982 5.197803 5.490192 13.818170 4.710258 42 H 6.364527 3.226779 2.151805 12.886826 3.901783 43 H 3.356844 7.249096 8.657722 7.743186 5.761916 44 H 7.130102 2.102444 2.147869 11.945228 4.873142 45 H 4.091331 8.317827 10.046681 5.636958 7.075455 46 H 2.442588 5.653253 7.839050 5.658782 4.695862 47 H 5.834818 9.696400 11.598131 3.486759 8.845933 48 H 4.840888 7.556558 9.770856 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637909 8.276406 6.579979 4.721816 27 C 5.188905 5.691295 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651543 5.968497 29 C 6.549920 6.958956 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168283 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959780 2.864006 3.700771 6.235150 5.545709 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339364 6.839663 8.562711 6.878840 4.850318 46 H 4.528530 5.065599 6.081782 4.610950 3.695193 47 H 8.283083 8.673916 10.361686 8.623981 6.869058 48 H 7.013780 7.379101 8.447621 6.965360 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802416 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257720 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026730 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047958 3.777795 11.631091 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122446 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579856 3.813004 4.066254 5.604463 4.979490 36 H 3.405853 2.965026 5.338906 4.190252 3.825057 37 H 4.581053 4.600169 4.332199 5.546783 5.559258 38 H 3.984458 2.885443 4.845001 5.035186 4.196733 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980420 5.938690 5.163160 45 H 9.233685 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469273 2.659850 8.498592 7.836123 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665538 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910546 3.036309 11.050024 1.402751 9.138064 27 C 7.909263 3.766182 9.655547 1.402996 7.705278 28 C 9.945707 4.417375 12.136949 2.424392 9.959434 29 C 9.056382 4.950157 10.877012 2.424381 8.658270 30 C 10.014958 5.216377 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822222 32 H 4.794929 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445232 36 H 5.965823 5.804168 4.341030 6.371067 6.410205 37 H 6.875437 4.703480 5.955918 5.380500 7.494787 38 H 3.677340 5.577221 5.089500 5.509243 3.140625 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799561 8.189710 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473989 5.779870 8.548410 1.081036 45 H 9.104951 2.747014 11.315090 2.163251 9.557821 46 H 7.242772 4.021109 8.730732 2.146168 6.928715 47 H 10.835021 5.085874 13.139145 3.409993 10.907965 48 H 9.348556 5.891260 11.011168 3.410030 8.717514 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819706 6.764298 6.054475 6.927085 34 H 6.965103 6.346843 8.177168 7.655781 8.485119 35 H 6.172718 4.650623 7.109569 5.830354 6.966612 36 H 7.656109 6.331380 8.708000 7.563922 8.671664 37 H 6.517088 5.586049 7.614781 6.830818 7.755657 38 H 6.852672 5.113905 7.689464 6.183307 7.402093 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227411 8.454242 10.345858 9.660430 10.545994 43 H 2.935384 4.308809 4.267097 5.311013 5.297210 44 H 9.726314 8.140523 10.438773 8.973549 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238348 3.318474 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857326 1.774752 38 H 8.563014 4.032642 2.547377 3.469928 3.467151 39 H 10.368896 4.279433 4.505828 4.629359 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823679 4.719346 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216323 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916302 7.000673 6.630316 46 H 4.602419 5.546954 4.307047 5.827683 3.809112 47 H 2.670549 8.961733 7.668996 9.029405 8.124982 48 H 2.672845 8.031253 6.531293 8.177501 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081172 4.634550 2.417977 0.000000 40 H 5.014508 6.217107 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754100 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239772 4.198409 43 H 6.851318 5.681491 6.554662 8.256402 9.349851 44 H 7.084249 8.241197 3.660987 4.503364 6.693394 45 H 7.965610 6.714166 7.399056 9.219557 11.192508 46 H 5.501262 4.985498 4.180601 5.836426 9.387932 47 H 9.694028 8.522924 8.729802 10.630686 13.272391 48 H 7.810876 7.253038 6.257804 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300174 2.293897 10.228357 0.000000 46 H 8.327657 7.851286 4.769586 7.336103 4.296034 47 H 13.103421 11.190490 4.728492 11.396099 2.463271 48 H 10.347335 10.043457 6.330142 8.910717 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839910807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296301523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3453 3293. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3051 365. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000000859 -0.000000386 2 9 0.000000064 -0.000000039 0.000000202 3 9 -0.000000198 0.000000878 0.000000515 4 8 -0.000000117 0.000000157 0.000000139 5 7 0.000000104 -0.000000186 0.000000979 6 7 -0.000000245 -0.000000332 -0.000000302 7 7 0.000000536 0.000000448 0.000000565 8 7 0.000000837 0.000000131 0.000001170 9 7 -0.000000210 -0.000000446 -0.000000515 10 6 0.000000018 0.000000032 0.000000081 11 6 -0.000000151 0.000000071 -0.000000178 12 6 0.000000221 -0.000000185 0.000000252 13 6 -0.000000035 0.000000389 0.000000124 14 6 -0.000000245 0.000000229 -0.000000393 15 6 0.000000155 0.000000018 -0.000000437 16 6 -0.000000033 0.000000235 0.000000225 17 6 -0.000000180 0.000000627 0.000000331 18 6 -0.000000138 -0.000000551 -0.000000651 19 6 -0.000000025 0.000000412 0.000000391 20 6 -0.000000207 0.000000811 0.000000413 21 6 0.000000101 0.000000234 0.000000558 22 6 0.000000105 -0.000000527 -0.000000226 23 6 -0.000000172 0.000000697 0.000000336 24 6 0.000000075 -0.000000469 -0.000000406 25 6 -0.000000358 0.000000344 0.000000918 26 6 0.000000236 -0.000000659 -0.000000539 27 6 -0.000000145 -0.000000205 -0.000000541 28 6 0.000000031 -0.000000652 -0.000000660 29 6 0.000000043 -0.000000197 -0.000000400 30 6 -0.000000071 -0.000000438 -0.000000472 31 6 0.000000133 -0.000000451 -0.000000736 32 1 -0.000000041 -0.000000074 -0.000000249 33 1 0.000000271 -0.000000180 0.000000251 34 1 0.000000219 -0.000000231 0.000000250 35 1 -0.000000347 0.000000305 -0.000000370 36 1 -0.000000345 0.000000413 -0.000000311 37 1 -0.000000364 0.000000150 -0.000000616 38 1 -0.000000053 0.000000376 0.000000320 39 1 -0.000000202 0.000000712 0.000000276 40 1 -0.000000013 0.000000325 0.000000348 41 1 -0.000000314 0.000001031 0.000000452 42 1 0.000000474 -0.000000104 0.000000661 43 1 0.000000248 -0.000000878 -0.000000443 44 1 0.000000345 0.000000422 0.000001117 45 1 0.000000111 -0.000000848 -0.000000655 46 1 -0.000000157 -0.000000056 -0.000000279 47 1 0.000000086 -0.000000847 -0.000000738 48 1 -0.000000167 -0.000000033 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000077 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.09D-11 DEPred=-2.12D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.00208931D-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: 0.41636 0.58364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 -0.00000 0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 0.00000 -0.00000 0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 -0.00000 0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 R22 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R44 2.05162 0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 0.00000 -0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 -0.00000 0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 -0.00000 0.00000 -0.00000 2.64926 R50 2.05112 0.00000 -0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 -0.00000 0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 0.00000 1.85755 A18 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 -0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A32 1.92391 0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 0.00000 -0.00000 0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 -0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04545 -0.00000 -0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 -0.00000 0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 -0.00000 0.00000 -0.00000 2.00145 A46 2.07233 0.00000 -0.00000 0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A51 2.06770 0.00000 -0.00000 0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 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D115 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 -0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 -0.00000 0.00000 -0.00580 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.818010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671837 2.621705 2 9 0 -3.554166 -0.958771 1.771966 3 9 0 -6.963783 -0.889614 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101969 1.983027 0.745705 6 7 0 1.547138 -1.082996 0.259974 7 7 0 -1.827009 2.687796 -0.372875 8 7 0 -3.686371 3.488527 0.624288 9 7 0 8.584636 0.992322 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349060 0.787611 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906790 15 6 0 0.480110 -1.430933 0.907697 16 6 0 -3.931949 -0.771249 0.483796 17 6 0 -3.423573 -0.236790 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218925 2.462673 1.314818 22 6 0 2.395878 -1.261430 2.404871 23 6 0 -5.668769 -0.737679 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805268 3.579436 -0.398374 26 6 0 5.127240 -0.656748 1.224539 27 6 0 3.959578 -0.086121 -0.813459 28 6 0 6.326037 -0.253751 0.657977 29 6 0 5.153747 0.318105 -1.390299 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653814 -1.243928 32 1 0 -1.545338 -2.022942 1.050767 33 1 0 -0.293427 1.048735 1.149660 34 1 0 -1.717345 0.385035 1.985322 35 1 0 -0.124129 -2.144600 -1.658517 36 1 0 -1.791735 -2.677200 -1.356495 37 1 0 -0.434535 -3.527913 -0.590886 38 1 0 -0.965736 1.199986 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988685 -1.203347 0.958384 41 1 0 -5.104448 -0.247458 -3.140512 42 1 0 -3.640790 2.041823 2.216530 43 1 0 3.077525 -1.238513 3.243618 44 1 0 -2.874536 4.321618 -1.181321 45 1 0 5.129660 -1.051931 2.235731 46 1 0 3.029801 -0.028391 -1.369663 47 1 0 7.251788 -0.321612 1.220395 48 1 0 5.173440 0.698084 -2.406828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437479 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881577 4.569558 6.350369 2.794802 1.350379 8 N 7.089614 4.594900 5.846266 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468090 5.732491 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074721 6.554348 25 C 7.021851 5.085916 6.193114 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452147 7.710977 27 C 4.964234 7.993891 10.970889 4.760772 6.592019 28 C 6.083332 9.967769 13.469716 7.361039 8.720215 29 C 6.283835 9.351902 12.177675 5.927716 7.744669 30 C 6.763165 10.262517 13.379632 7.139473 8.738384 31 C 8.188651 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555991 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993953 6.957209 2.513476 5.170052 36 H 4.824479 3.980758 5.472919 3.098701 5.121837 37 H 3.893430 4.681417 7.093376 3.842265 5.910776 38 H 5.155364 4.562237 6.353138 0.976425 2.469878 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761690 3.034584 5.746299 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968118 6.088210 6.629238 4.586617 3.127186 45 H 4.444326 8.696700 12.641318 6.965183 7.982957 46 H 4.883531 7.354187 10.030884 3.813611 5.903867 47 H 6.790837 10.838765 14.473875 8.408003 9.645178 48 H 7.106843 9.817260 12.278599 6.077102 8.032504 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119679 11.709761 1.531703 14 C 3.005868 5.362143 6.863083 10.066800 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269162 12.831146 2.571201 17 C 5.436372 3.613944 4.437415 12.071056 2.543256 18 C 1.375043 5.963232 7.761824 6.860035 4.371307 19 C 6.824709 5.032818 4.720266 14.123171 3.861225 20 C 6.778789 4.599147 4.873437 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276199 3.504231 22 C 2.313607 6.414440 7.919995 7.772183 4.748264 23 C 7.356620 5.202484 4.986715 14.370199 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323882 1.352939 11.754730 4.038001 26 C 3.732185 7.880311 9.758245 4.832391 6.767386 27 C 2.822390 6.432210 8.561879 4.835151 5.497383 28 C 4.866613 8.728546 10.688970 3.509380 7.856293 29 C 4.206437 7.441878 9.605094 3.512157 6.788266 30 C 5.059975 8.535944 10.622202 2.592457 7.869072 31 C 6.455178 9.663379 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756945 5.282493 7.045061 9.256718 2.813202 36 H 4.037640 5.454534 6.747543 11.012160 2.760225 37 H 3.260155 6.373504 7.828251 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561803 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850880 5.236980 14.979462 4.725561 41 H 7.516983 5.197801 5.490196 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886829 3.901785 43 H 3.356844 7.249095 8.657718 7.743192 5.761916 44 H 7.130104 2.102444 2.147869 11.945233 4.873143 45 H 4.091338 8.317791 10.046637 5.636958 7.075446 46 H 2.442580 5.653306 7.839102 5.658782 4.695876 47 H 5.834821 9.696371 11.598096 3.486759 8.845925 48 H 4.840883 7.556601 9.770900 3.491782 7.107908 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151217 6.637894 8.276402 6.579992 4.721819 27 C 5.188901 5.691313 6.947882 5.362856 4.108235 28 C 7.339021 7.754979 9.366534 7.651553 5.968499 29 C 6.549916 6.958973 8.211050 6.628843 5.493887 30 C 7.514188 7.898431 9.341687 7.676712 6.294983 31 C 8.887421 9.217869 10.634233 8.980397 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700775 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180840 6.979218 45 H 6.339371 6.839636 8.562705 6.878864 4.850323 46 H 4.528523 5.065634 6.081792 4.610919 3.695188 47 H 8.283087 8.673896 10.361680 8.623997 6.869061 48 H 7.013774 7.379127 8.447627 6.965336 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414272 4.105999 6.802415 4.128208 4.726017 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179113 4.750254 26 C 9.090145 9.070489 2.508881 10.458048 10.443117 27 C 8.026736 7.446676 2.476205 9.327945 8.824138 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340707 8.603734 3.756219 10.622170 9.967675 30 C 10.389084 9.843685 4.267621 11.710037 11.220753 31 C 11.727428 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979491 36 H 3.405854 2.965027 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316702 4.598909 7.064410 3.955760 5.098710 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938689 5.163159 45 H 9.233679 9.480849 2.741200 10.605514 10.828769 46 H 7.242453 6.469279 2.659850 8.498600 7.836127 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713792 8.820788 0.000000 24 C 7.807847 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231826 7.962366 0.000000 26 C 8.910523 3.036308 11.050022 1.402751 9.138041 27 C 7.909287 3.766186 9.655549 1.402996 7.705307 28 C 9.945688 4.417375 12.136947 2.424393 9.959414 29 C 9.056405 4.950160 10.877014 2.424381 8.658298 30 C 10.014960 5.216379 12.062681 2.800119 9.744619 31 C 11.244029 6.622182 13.321774 4.229539 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253466 3.760954 6.105836 4.568850 3.887185 34 H 2.649698 4.450334 5.155369 5.915379 4.131559 35 H 6.296463 4.862258 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875438 4.703482 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089498 5.509243 3.140626 39 H 4.578567 7.200832 3.377344 7.303192 4.142001 40 H 4.608505 8.508619 2.163202 9.947130 5.903384 41 H 5.545265 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883918 4.799566 8.189708 3.146438 43 H 7.554094 1.081048 9.791565 2.946810 8.431133 44 H 3.131292 8.473987 5.779869 8.548410 1.081036 45 H 9.104911 2.747010 11.315088 2.163252 9.557780 46 H 7.242818 4.021113 8.730737 2.146168 6.928770 47 H 10.834990 5.085873 13.139141 3.409993 10.907932 48 H 9.348595 5.891264 11.011171 3.410030 8.717561 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504469 8.383432 33 H 5.683125 4.819729 6.764283 6.054495 6.927088 34 H 6.965088 6.346859 8.177157 7.655796 8.485121 35 H 6.172730 4.650605 7.109578 5.830337 6.966609 36 H 7.656120 6.331365 8.708009 7.563908 8.671661 37 H 6.517108 5.586027 7.614796 6.830798 7.755655 38 H 6.852661 5.113921 7.689455 6.183321 7.402094 39 H 8.698083 6.868170 9.566557 7.931481 9.229650 40 H 11.132539 10.166394 12.354933 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421788 11.726095 42 H 9.227388 8.454264 10.345839 9.660451 10.545995 43 H 2.935381 4.308816 4.267097 5.311021 5.297215 44 H 9.726290 8.140553 10.438753 8.973579 10.097069 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318474 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898482 4.857326 1.774752 38 H 8.563016 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505827 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823681 4.719347 3.650928 2.549126 6.701420 43 H 6.632346 5.176369 4.580336 5.216321 5.924738 44 H 11.079103 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848548 5.916268 7.000647 6.630339 46 H 4.602419 5.546947 4.307091 5.827714 3.809075 47 H 2.670549 8.961737 7.668971 9.029386 8.124997 48 H 2.672845 8.031248 6.531324 8.177525 6.058470 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198413 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241198 3.660989 4.503365 6.693392 45 H 7.965632 6.714203 7.399038 9.219553 11.192504 46 H 5.501233 4.985456 4.180635 5.836431 9.387940 47 H 9.694042 8.522949 8.729786 10.630681 13.272386 48 H 7.810852 7.253005 6.257828 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300134 2.293884 10.228315 0.000000 46 H 8.327659 7.851328 4.769595 7.336160 4.296035 47 H 13.103419 11.190459 4.728489 11.396063 2.463270 48 H 10.347335 10.043492 6.330151 8.910768 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837428862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293819916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1458 485. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000000565 -0.000000407 2 9 0.000000100 -0.000000035 0.000000157 3 9 -0.000000185 0.000000873 0.000000503 4 8 -0.000000083 0.000000302 0.000000111 5 7 0.000000344 0.000000036 0.000000495 6 7 0.000000071 -0.000000178 -0.000000344 7 7 0.000000170 0.000000242 0.000000747 8 7 0.000000330 0.000000292 0.000000988 9 7 0.000000019 -0.000000407 -0.000000657 10 6 -0.000000012 0.000000175 0.000000141 11 6 -0.000000078 -0.000000006 -0.000000221 12 6 0.000000163 -0.000000080 0.000000293 13 6 -0.000000033 0.000000325 0.000000260 14 6 -0.000000305 0.000000231 -0.000000384 15 6 -0.000000177 -0.000000263 -0.000000221 16 6 -0.000000053 0.000000221 0.000000278 17 6 -0.000000198 0.000000632 0.000000231 18 6 0.000000168 -0.000000441 -0.000000333 19 6 -0.000000064 0.000000420 0.000000294 20 6 -0.000000259 0.000000800 0.000000389 21 6 0.000000351 -0.000000018 0.000000800 22 6 0.000000131 -0.000000647 -0.000000572 23 6 -0.000000150 0.000000695 0.000000445 24 6 -0.000000043 -0.000000449 -0.000000512 25 6 0.000000347 0.000000211 0.000000954 26 6 -0.000000059 -0.000000711 -0.000000632 27 6 -0.000000043 -0.000000232 -0.000000261 28 6 0.000000060 -0.000000731 -0.000000544 29 6 -0.000000231 -0.000000202 -0.000000449 30 6 -0.000000066 -0.000000440 -0.000000562 31 6 -0.000000036 -0.000000434 -0.000000581 32 1 -0.000000072 -0.000000080 -0.000000223 33 1 0.000000197 -0.000000210 0.000000234 34 1 0.000000234 -0.000000241 0.000000252 35 1 -0.000000323 0.000000321 -0.000000398 36 1 -0.000000364 0.000000400 -0.000000334 37 1 -0.000000349 0.000000131 -0.000000619 38 1 -0.000000006 0.000000321 0.000000331 39 1 -0.000000215 0.000000706 0.000000263 40 1 0.000000010 0.000000333 0.000000348 41 1 -0.000000300 0.000001031 0.000000449 42 1 0.000000374 -0.000000136 0.000000794 43 1 0.000000183 -0.000000896 -0.000000553 44 1 0.000000268 0.000000470 0.000001107 45 1 0.000000152 -0.000000895 -0.000000687 46 1 -0.000000093 0.000000004 -0.000000283 47 1 0.000000133 -0.000000890 -0.000000735 48 1 -0.000000139 0.000000014 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -5.73D-11 DEPred=-2.82D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.17358105D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 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2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.013809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671831 2.621709 2 9 0 -3.554164 -0.958763 1.771970 3 9 0 -6.963783 -0.889621 -1.441928 4 8 0 -0.771347 0.245913 -1.229453 5 7 0 -2.101968 1.983030 0.745696 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372886 8 7 0 -3.686371 3.488528 0.624271 9 7 0 8.584635 0.992329 -1.721467 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787615 1.042877 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423574 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391413 -2.121646 21 6 0 -3.218926 2.462676 1.314805 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129733 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959572 -0.086082 -0.813444 28 6 0 6.326043 -0.253788 0.657966 29 6 0 5.153741 0.318146 -1.390283 30 6 0 6.345016 0.238216 -0.655516 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690567 0.027768 -2.526459 40 1 0 -5.988684 -1.203344 0.958390 41 1 0 -5.104450 -0.247471 -3.140510 42 1 0 -3.640792 2.041830 2.216518 43 1 0 3.077527 -1.238504 3.243620 44 1 0 -2.874534 4.321612 -1.181341 45 1 0 5.129670 -1.052004 2.235705 46 1 0 3.029791 -0.028324 -1.369638 47 1 0 7.251798 -0.321679 1.220372 48 1 0 5.173430 0.698156 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998687 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594899 5.846263 4.737954 2.188973 9 N 9.349290 12.781288 15.664393 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619404 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468088 5.732489 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788782 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085916 6.193114 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452153 7.710995 27 C 4.964232 7.993884 10.970887 4.760765 6.591996 28 C 6.083331 9.967772 13.469718 7.361045 8.720230 29 C 6.283833 9.351896 12.177674 5.927710 7.744646 30 C 6.763164 10.262515 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626435 8.360957 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121836 37 H 3.893429 4.681418 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084875 6.591288 44 H 7.968120 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982991 46 H 4.883529 7.354175 10.030881 3.813595 5.903823 47 H 6.790837 10.838771 14.473878 8.408012 9.645203 48 H 7.106841 9.817250 12.278597 6.077091 8.032468 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634640 12.740137 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312940 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720264 14.123171 3.861225 20 C 6.778789 4.599149 4.873434 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986712 14.370200 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754723 4.038000 26 C 3.732182 7.880329 9.758268 4.832391 6.767392 27 C 2.822393 6.432184 8.561852 4.835151 5.497376 28 C 4.866611 8.728561 10.688989 3.509380 7.856298 29 C 4.206439 7.441853 9.605068 3.512157 6.788260 30 C 5.059976 8.535940 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973511 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012165 2.760225 37 H 3.260155 6.373504 7.828250 10.151664 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529782 4.784933 11.344981 2.702396 40 H 7.569075 5.850882 5.236978 14.979462 4.725561 41 H 7.516983 5.197804 5.490192 13.818171 4.710258 42 H 6.364527 3.226779 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657721 7.743187 5.761916 44 H 7.130103 2.102444 2.147869 11.945226 4.873142 45 H 4.091332 8.317824 10.046678 5.636959 7.075455 46 H 2.442587 5.653256 7.839053 5.658782 4.695862 47 H 5.834818 9.696397 11.598128 3.486759 8.845932 48 H 4.840887 7.556559 9.770857 3.491782 7.107898 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151214 6.637908 8.276405 6.579980 4.721816 27 C 5.188905 5.691295 6.947877 5.362871 4.108237 28 C 7.339019 7.754989 9.366537 7.651544 5.968497 29 C 6.549919 6.958956 8.211046 6.628856 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217865 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700771 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839661 8.562711 6.878842 4.850318 46 H 4.528529 5.065601 6.081782 4.610947 3.695192 47 H 8.283084 8.673914 10.361686 8.623983 6.869058 48 H 7.013780 7.379101 8.447621 6.965358 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443120 27 C 8.026730 7.446674 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064413 3.955756 5.098705 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629229 7.980421 5.938690 5.163159 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469274 2.659850 8.498593 7.836124 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665539 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962365 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138062 27 C 7.909264 3.766182 9.655547 1.402996 7.705279 28 C 9.945705 4.417375 12.136949 2.424392 9.959432 29 C 9.056382 4.950157 10.877012 2.424381 8.658271 30 C 10.014957 5.216377 12.062682 2.800118 9.744615 31 C 11.244025 6.622180 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296460 4.862258 5.744742 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875437 4.703480 5.955919 5.380500 7.494786 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744565 5.239337 42 H 1.080819 6.883922 4.799561 8.189709 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779869 8.548410 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557819 46 H 7.242774 4.021109 8.730733 2.146168 6.928718 47 H 10.835018 5.085874 13.139145 3.409993 10.907962 48 H 9.348557 5.891260 11.011168 3.410030 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683142 4.819706 6.764296 6.054475 6.927084 34 H 6.965101 6.346843 8.177166 7.655781 8.485118 35 H 6.172719 4.650622 7.109570 5.830352 6.966612 36 H 7.656110 6.331379 8.708001 7.563921 8.671664 37 H 6.517090 5.586047 7.614783 6.830817 7.755658 38 H 6.852672 5.113907 7.689465 6.183308 7.402093 39 H 8.698087 6.868169 9.566561 7.931481 9.229652 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359369 12.045107 10.421789 11.726097 42 H 9.227409 8.454243 10.345856 9.660430 10.545993 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726312 8.140524 10.438771 8.973550 10.097065 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856730 5.778098 6.575076 6.176301 5.531638 42 H 11.823677 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216322 5.924738 44 H 11.079097 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848541 5.916299 7.000671 6.630318 46 H 4.602419 5.546953 4.307049 5.827684 3.809109 47 H 2.670549 8.961733 7.668993 9.029403 8.124983 48 H 2.672845 8.031253 6.531293 8.177501 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198409 43 H 6.851318 5.681491 6.554663 8.256402 9.349851 44 H 7.084248 8.241196 3.660987 4.503363 6.693393 45 H 7.965612 6.714169 7.399056 9.219557 11.192508 46 H 5.501260 4.985495 4.180603 5.836427 9.387933 47 H 9.694029 8.522927 8.729802 10.630686 13.272391 48 H 7.810874 7.253036 6.257805 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448613 4.162932 9.269423 0.000000 45 H 11.588277 9.300171 2.293897 10.228354 0.000000 46 H 8.327658 7.851288 4.769587 7.336106 4.296034 47 H 13.103422 11.190488 4.728492 11.396095 2.463271 48 H 10.347335 10.043457 6.330142 8.910719 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838844926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295235738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3255 2870. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000112 -0.000000594 -0.000000349 2 9 0.000000081 -0.000000040 0.000000168 3 9 -0.000000237 0.000000869 0.000000503 4 8 -0.000000081 0.000000280 0.000000156 5 7 0.000000152 0.000000079 0.000000633 6 7 -0.000000161 -0.000000182 -0.000000353 7 7 0.000000190 0.000000173 0.000000703 8 7 0.000000344 0.000000134 0.000001061 9 7 -0.000000137 -0.000000438 -0.000000560 10 6 -0.000000029 0.000000093 0.000000088 11 6 -0.000000166 0.000000069 -0.000000214 12 6 0.000000191 -0.000000064 0.000000310 13 6 -0.000000124 0.000000340 0.000000114 14 6 -0.000000271 0.000000214 -0.000000425 15 6 0.000000120 -0.000000218 -0.000000372 16 6 0.000000045 0.000000256 0.000000189 17 6 -0.000000139 0.000000617 0.000000392 18 6 -0.000000120 -0.000000469 -0.000000511 19 6 -0.000000025 0.000000405 0.000000402 20 6 -0.000000179 0.000000817 0.000000398 21 6 0.000000446 -0.000000049 0.000000816 22 6 0.000000135 -0.000000707 -0.000000342 23 6 -0.000000170 0.000000704 0.000000340 24 6 0.000000065 -0.000000449 -0.000000427 25 6 0.000000320 0.000000404 0.000000915 26 6 0.000000163 -0.000000678 -0.000000573 27 6 -0.000000116 -0.000000201 -0.000000477 28 6 0.000000041 -0.000000662 -0.000000668 29 6 0.000000021 -0.000000193 -0.000000402 30 6 0.000000000 -0.000000426 -0.000000518 31 6 -0.000000041 -0.000000479 -0.000000627 32 1 -0.000000049 -0.000000069 -0.000000232 33 1 0.000000217 -0.000000215 0.000000249 34 1 0.000000239 -0.000000242 0.000000231 35 1 -0.000000347 0.000000305 -0.000000365 36 1 -0.000000335 0.000000410 -0.000000313 37 1 -0.000000359 0.000000144 -0.000000609 38 1 -0.000000009 0.000000305 0.000000327 39 1 -0.000000242 0.000000694 0.000000293 40 1 -0.000000026 0.000000323 0.000000356 41 1 -0.000000321 0.000001030 0.000000446 42 1 0.000000413 -0.000000084 0.000000700 43 1 0.000000217 -0.000000903 -0.000000489 44 1 0.000000279 0.000000479 0.000001088 45 1 0.000000120 -0.000000862 -0.000000680 46 1 -0.000000140 -0.000000035 -0.000000275 47 1 0.000000077 -0.000000863 -0.000000750 48 1 -0.000000164 -0.000000022 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 RMS 0.000000415 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 0.000000032 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 8.19D-12 DEPred=-6.01D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.42217530D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 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-1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 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3.13545 D84 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00004 -0.00004 -2.95724 D90 0.18738 -0.00000 0.00000 -0.00004 -0.00004 0.18734 D91 0.20198 -0.00000 0.00000 -0.00004 -0.00004 0.20193 D92 -2.93662 -0.00000 0.00000 -0.00004 -0.00004 -2.93667 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.335029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671840 2.621704 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687796 -0.372873 8 7 0 -3.686369 3.488528 0.624291 9 7 0 8.584636 0.992323 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290945 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906791 15 6 0 0.480110 -1.430933 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218924 2.462673 1.314820 22 6 0 2.395878 -1.261432 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398372 26 6 0 5.127239 -0.656741 1.224541 27 6 0 3.959579 -0.086127 -0.813461 28 6 0 6.326036 -0.253744 0.657979 29 6 0 5.153747 0.318098 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022943 1.050766 33 1 0 -0.293426 1.048734 1.149661 34 1 0 -1.717346 0.385034 1.985322 35 1 0 -0.124129 -2.144599 -1.658518 36 1 0 -1.791735 -2.677199 -1.356496 37 1 0 -0.434535 -3.527913 -0.590888 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027780 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104448 -0.247456 -3.140512 42 1 0 -3.640789 2.041823 2.216532 43 1 0 3.077525 -1.238516 3.243618 44 1 0 -2.874534 4.321619 -1.181319 45 1 0 5.129659 -1.051918 2.235736 46 1 0 3.029802 -0.028402 -1.369667 47 1 0 7.251786 -0.321600 1.220399 48 1 0 5.173442 0.698073 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012355 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068319 5.074720 6.554347 25 C 7.021852 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710972 27 C 4.964234 7.993892 10.970889 4.760773 6.592022 28 C 6.083332 9.967769 13.469715 7.361038 8.720211 29 C 6.283836 9.351903 12.177675 5.927716 7.744671 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188651 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472919 3.098701 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968118 6.088211 6.629239 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965182 7.982951 46 H 4.883532 7.354188 10.030885 3.813613 5.903873 47 H 6.790837 10.838764 14.473875 8.408002 9.645173 48 H 7.106843 9.817261 12.278599 6.077103 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423850 3.838359 21 C 6.033226 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919995 7.772184 4.748264 23 C 7.356620 5.202484 4.986717 14.370198 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323882 1.352939 11.754728 4.038002 26 C 3.732185 7.880306 9.758240 4.832391 6.767385 27 C 2.822389 6.432213 8.561882 4.835151 5.497384 28 C 4.866613 8.728542 10.688965 3.509380 7.856292 29 C 4.206436 7.441881 9.605096 3.512157 6.788267 30 C 5.059975 8.535943 10.622201 2.592457 7.869072 31 C 6.455178 9.663378 11.766428 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454534 6.747544 11.012160 2.760224 37 H 3.260156 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490197 13.818167 4.710258 42 H 6.364526 3.226778 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091339 8.317784 10.046629 5.636957 7.075445 46 H 2.442579 5.653313 7.839109 5.658782 4.695878 47 H 5.834822 9.696365 11.598088 3.486759 8.845923 48 H 4.840882 7.556606 9.770906 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637891 8.276401 6.579994 4.721819 27 C 5.188901 5.691315 6.947883 5.362854 4.108235 28 C 7.339021 7.754976 9.366533 7.651554 5.968499 29 C 6.549915 6.958974 8.211051 6.628841 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339373 6.839631 8.562704 6.878868 4.850324 46 H 4.528521 5.065639 6.081793 4.610914 3.695188 47 H 8.283088 8.673892 10.361679 8.623999 6.869061 48 H 7.013773 7.379131 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.106000 6.802414 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750255 26 C 9.090144 9.070488 2.508881 10.458048 10.443117 27 C 8.026736 7.446676 2.476205 9.327946 8.824138 28 C 10.272508 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603734 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064410 3.955762 5.098712 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242454 6.469280 2.659850 8.498601 7.836128 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825187 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962364 0.000000 26 C 8.910518 3.036307 11.050021 1.402751 9.138036 27 C 7.909290 3.766187 9.655550 1.402996 7.705310 28 C 9.945683 4.417375 12.136946 2.424393 9.959410 29 C 9.056407 4.950161 10.877013 2.424381 8.658301 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377343 7.303192 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104904 2.747009 11.315087 2.163252 9.557772 46 H 7.242825 4.021114 8.730738 2.146168 6.928777 47 H 10.834983 5.085873 13.139140 3.409993 10.907925 48 H 9.348599 5.891265 11.011171 3.410030 8.717567 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683121 4.819732 6.764279 6.054498 6.927087 34 H 6.965086 6.346862 8.177154 7.655798 8.485121 35 H 6.172732 4.650602 7.109579 5.830334 6.966608 36 H 7.656122 6.331362 8.708010 7.563906 8.671661 37 H 6.517112 5.586024 7.614799 6.830795 7.755655 38 H 6.852658 5.113923 7.689453 6.183322 7.402094 39 H 8.698083 6.868170 9.566557 7.931481 9.229649 40 H 11.132538 10.166395 12.354932 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227384 8.454267 10.345835 9.660453 10.545994 43 H 2.935381 4.308818 4.267098 5.311022 5.297216 44 H 9.726284 8.140556 10.438747 8.973581 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368893 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848549 5.916261 7.000643 6.630343 46 H 4.602419 5.546946 4.307097 5.827718 3.809069 47 H 2.670549 8.961738 7.668967 9.029383 8.124999 48 H 2.672845 8.031247 6.531329 8.177528 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681490 6.554663 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693394 45 H 7.965636 6.714209 7.399034 9.219553 11.192504 46 H 5.501229 4.985450 4.180639 5.836432 9.387941 47 H 9.694045 8.522953 8.729783 10.630681 13.272386 48 H 7.810848 7.253000 6.257831 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300127 2.293882 10.228307 0.000000 46 H 8.327659 7.851334 4.769597 7.336167 4.296035 47 H 13.103418 11.190453 4.728489 11.396056 2.463270 48 H 10.347334 10.043497 6.330153 8.910774 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836910643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293301788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2233 2103. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000105 -0.000000568 -0.000000400 2 9 0.000000105 -0.000000038 0.000000156 3 9 -0.000000188 0.000000870 0.000000499 4 8 -0.000000096 0.000000315 0.000000115 5 7 0.000000347 0.000000005 0.000000503 6 7 0.000000025 -0.000000221 -0.000000310 7 7 0.000000198 0.000000239 0.000000754 8 7 0.000000359 0.000000282 0.000001000 9 7 -0.000000006 -0.000000440 -0.000000663 10 6 -0.000000018 0.000000183 0.000000130 11 6 -0.000000052 -0.000000036 -0.000000200 12 6 0.000000163 -0.000000089 0.000000281 13 6 -0.000000040 0.000000329 0.000000288 14 6 -0.000000321 0.000000242 -0.000000374 15 6 -0.000000144 -0.000000225 -0.000000262 16 6 -0.000000036 0.000000234 0.000000269 17 6 -0.000000192 0.000000626 0.000000232 18 6 0.000000149 -0.000000429 -0.000000365 19 6 -0.000000064 0.000000417 0.000000298 20 6 -0.000000253 0.000000803 0.000000369 21 6 0.000000330 0.000000019 0.000000768 22 6 0.000000132 -0.000000649 -0.000000560 23 6 -0.000000153 0.000000695 0.000000463 24 6 -0.000000040 -0.000000454 -0.000000509 25 6 0.000000301 0.000000218 0.000000952 26 6 -0.000000009 -0.000000704 -0.000000629 27 6 -0.000000033 -0.000000200 -0.000000298 28 6 0.000000067 -0.000000717 -0.000000612 29 6 -0.000000194 -0.000000202 -0.000000425 30 6 -0.000000066 -0.000000466 -0.000000567 31 6 -0.000000054 -0.000000391 -0.000000537 32 1 -0.000000077 -0.000000083 -0.000000226 33 1 0.000000197 -0.000000202 0.000000230 34 1 0.000000233 -0.000000237 0.000000255 35 1 -0.000000322 0.000000321 -0.000000399 36 1 -0.000000362 0.000000395 -0.000000339 37 1 -0.000000349 0.000000134 -0.000000625 38 1 -0.000000002 0.000000312 0.000000337 39 1 -0.000000217 0.000000710 0.000000253 40 1 0.000000013 0.000000334 0.000000345 41 1 -0.000000302 0.000001032 0.000000448 42 1 0.000000379 -0.000000135 0.000000784 43 1 0.000000211 -0.000000893 -0.000000531 44 1 0.000000267 0.000000456 0.000001124 45 1 0.000000141 -0.000000908 -0.000000664 46 1 -0.000000101 -0.000000001 -0.000000284 47 1 0.000000117 -0.000000890 -0.000000729 48 1 -0.000000147 0.000000005 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001124 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.05D-11 DEPred=-8.34D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.22276911D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.363411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671832 2.621709 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889621 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827007 2.687795 -0.372885 8 7 0 -3.686371 3.488528 0.624272 9 7 0 8.584635 0.992329 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907700 16 6 0 -3.931949 -0.771248 0.483799 17 6 0 -3.423573 -0.236797 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934681 0.187756 20 6 0 -4.761710 -0.391413 -2.121647 21 6 0 -3.218926 2.462677 1.314806 22 6 0 2.395879 -1.261426 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579434 -0.398389 26 6 0 5.127246 -0.656784 1.224527 27 6 0 3.959573 -0.086085 -0.813445 28 6 0 6.326042 -0.253785 0.657966 29 6 0 5.153741 0.318143 -1.390284 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050773 33 1 0 -0.293426 1.048739 1.149655 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144605 -1.658512 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434535 -3.527915 -0.590876 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690567 0.027769 -2.526459 40 1 0 -5.988685 -1.203344 0.958389 41 1 0 -5.104449 -0.247471 -3.140510 42 1 0 -3.640792 2.041830 2.216519 43 1 0 3.077528 -1.238505 3.243619 44 1 0 -2.874534 4.321613 -1.181340 45 1 0 5.129669 -1.051999 2.235707 46 1 0 3.029791 -0.028328 -1.369640 47 1 0 7.251798 -0.321675 1.220373 48 1 0 5.173431 0.698152 -2.406802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998687 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790868 7 N 5.881578 4.569559 6.350372 2.794802 1.350379 8 N 7.089617 4.594899 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012351 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595798 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604725 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193115 3.992475 2.086161 26 C 4.709569 8.703894 12.383746 6.452152 7.710994 27 C 4.964232 7.993884 10.970887 4.760765 6.591998 28 C 6.083331 9.967772 13.469718 7.361045 8.720229 29 C 6.283833 9.351896 12.177674 5.927710 7.744648 30 C 6.763164 10.262515 13.379633 7.139473 8.738381 31 C 8.188650 11.647217 14.626434 8.360956 9.972910 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957208 2.513475 5.170051 36 H 4.824478 3.980758 5.472918 3.098701 5.121836 37 H 3.893429 4.681417 7.093375 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034583 5.746295 4.830502 2.129496 43 H 2.451894 6.798775 11.086207 6.084875 6.591288 44 H 7.968120 6.088211 6.629239 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982989 46 H 4.883530 7.354176 10.030881 3.813596 5.903826 47 H 6.790837 10.838771 14.473878 8.408011 9.645202 48 H 7.106841 9.817251 12.278597 6.077092 8.032471 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119677 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831145 2.571201 17 C 5.436372 3.613946 4.437413 12.071057 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123171 3.861224 20 C 6.778789 4.599149 4.873435 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276194 3.504230 22 C 2.313607 6.414442 7.919999 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370200 4.327774 24 C 2.446590 6.672722 8.631299 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754724 4.038000 26 C 3.732182 7.880328 9.758266 4.832391 6.767391 27 C 2.822393 6.432186 8.561854 4.835151 5.497377 28 C 4.866611 8.728560 10.688988 3.509380 7.856298 29 C 4.206439 7.441855 9.605070 3.512157 6.788261 30 C 5.059976 8.535940 10.622199 2.592457 7.869071 31 C 6.455178 9.663374 11.766425 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260155 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954485 4.043846 9.561801 1.929021 39 H 5.191933 3.529781 4.784934 11.344980 2.702396 40 H 7.569075 5.850882 5.236979 14.979462 4.725561 41 H 7.516983 5.197803 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657722 7.743187 5.761917 44 H 7.130103 2.102444 2.147869 11.945227 4.873142 45 H 4.091332 8.317822 10.046675 5.636958 7.075455 46 H 2.442587 5.653259 7.839056 5.658782 4.695863 47 H 5.834819 9.696395 11.598126 3.486759 8.845932 48 H 4.840887 7.556562 9.770860 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480867 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637907 8.276405 6.579981 4.721816 27 C 5.188904 5.691297 6.947878 5.362870 4.108237 28 C 7.339019 7.754989 9.366537 7.651545 5.968497 29 C 6.549919 6.958958 8.211046 6.628855 5.493889 30 C 7.514188 7.898428 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634233 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878844 4.850319 46 H 4.528529 5.065603 6.081783 4.610945 3.695192 47 H 8.283084 8.673913 10.361685 8.623984 6.869059 48 H 7.013779 7.379103 8.447621 6.965356 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802417 4.128206 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824137 28 C 10.272511 10.047957 3.777795 11.631090 11.431686 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173433 4.657470 4.199276 5.170901 35 H 4.579857 3.813004 4.066254 5.604464 4.979490 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600169 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064413 3.955757 5.098706 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242444 6.469274 2.659850 8.498593 7.836124 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665539 8.670940 4.626316 10.889427 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962366 0.000000 26 C 8.910542 3.036309 11.050024 1.402751 9.138061 27 C 7.909265 3.766183 9.655547 1.402996 7.705281 28 C 9.945704 4.417375 12.136949 2.424392 9.959431 29 C 9.056384 4.950157 10.877012 2.424381 8.658273 30 C 10.014958 5.216377 12.062682 2.800118 9.744615 31 C 11.244026 6.622180 13.321775 4.229539 10.822221 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450337 5.155369 5.915379 4.131559 35 H 6.296461 4.862257 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410204 37 H 6.875438 4.703480 5.955919 5.380500 7.494787 38 H 3.677339 5.577222 5.089499 5.509244 3.140624 39 H 4.578565 7.200833 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947129 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883922 4.799562 8.189710 3.146438 43 H 7.554098 1.081048 9.791565 2.946808 8.431135 44 H 3.131292 8.473990 5.779870 8.548410 1.081036 45 H 9.104946 2.747014 11.315090 2.163251 9.557816 46 H 7.242777 4.021109 8.730733 2.146168 6.928722 47 H 10.835017 5.085874 13.139144 3.409993 10.907960 48 H 9.348559 5.891260 11.011168 3.410030 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813219 6.126235 8.077304 7.504471 8.383432 33 H 5.683142 4.819708 6.764295 6.054477 6.927085 34 H 6.965101 6.346845 8.177166 7.655782 8.485118 35 H 6.172720 4.650621 7.109571 5.830351 6.966612 36 H 7.656111 6.331378 8.708002 7.563921 8.671664 37 H 6.517091 5.586046 7.614784 6.830815 7.755657 38 H 6.852671 5.113908 7.689464 6.183309 7.402094 39 H 8.698086 6.868169 9.566561 7.931480 9.229652 40 H 11.132541 10.166390 12.354935 11.488465 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227408 8.454244 10.345855 9.660431 10.545993 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726310 8.140526 10.438770 8.973552 10.097065 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713275 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629358 3.472627 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531638 42 H 11.823678 4.719347 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580338 5.216323 5.924738 44 H 11.079098 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916297 7.000670 6.630319 46 H 4.602419 5.546953 4.307052 5.827687 3.809107 47 H 2.670549 8.961734 7.668992 9.029403 8.124984 48 H 2.672845 8.031253 6.531296 8.177503 6.058494 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851318 5.681491 6.554664 8.256402 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965613 6.714171 7.399055 9.219556 11.192508 46 H 5.501258 4.985492 4.180605 5.836427 9.387933 47 H 9.694030 8.522928 8.729801 10.630686 13.272390 48 H 7.810873 7.253034 6.257807 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300169 2.293896 10.228352 0.000000 46 H 8.327657 7.851291 4.769588 7.336110 4.296035 47 H 13.103421 11.190486 4.728492 11.396093 2.463271 48 H 10.347335 10.043460 6.330143 8.910722 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838471617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294862472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000000578 -0.000000353 2 9 0.000000089 -0.000000041 0.000000187 3 9 -0.000000204 0.000000873 0.000000511 4 8 -0.000000071 0.000000262 0.000000148 5 7 0.000000165 0.000000061 0.000000661 6 7 -0.000000140 -0.000000166 -0.000000376 7 7 0.000000223 0.000000199 0.000000627 8 7 0.000000387 0.000000094 0.000001054 9 7 -0.000000116 -0.000000430 -0.000000570 10 6 -0.000000011 0.000000094 0.000000085 11 6 -0.000000155 0.000000060 -0.000000222 12 6 0.000000191 -0.000000098 0.000000301 13 6 -0.000000088 0.000000347 0.000000139 14 6 -0.000000272 0.000000217 -0.000000420 15 6 0.000000089 -0.000000237 -0.000000348 16 6 -0.000000001 0.000000243 0.000000210 17 6 -0.000000172 0.000000623 0.000000339 18 6 -0.000000091 -0.000000471 -0.000000482 19 6 -0.000000044 0.000000410 0.000000368 20 6 -0.000000200 0.000000810 0.000000414 21 6 0.000000363 0.000000022 0.000000813 22 6 0.000000130 -0.000000712 -0.000000344 23 6 -0.000000171 0.000000702 0.000000347 24 6 0.000000069 -0.000000445 -0.000000427 25 6 0.000000286 0.000000400 0.000000964 26 6 0.000000141 -0.000000683 -0.000000567 27 6 -0.000000116 -0.000000210 -0.000000460 28 6 0.000000035 -0.000000665 -0.000000653 29 6 0.000000009 -0.000000195 -0.000000410 30 6 0.000000015 -0.000000416 -0.000000531 31 6 -0.000000059 -0.000000488 -0.000000620 32 1 -0.000000057 -0.000000070 -0.000000225 33 1 0.000000233 -0.000000208 0.000000246 34 1 0.000000233 -0.000000244 0.000000245 35 1 -0.000000343 0.000000308 -0.000000370 36 1 -0.000000343 0.000000410 -0.000000316 37 1 -0.000000358 0.000000144 -0.000000609 38 1 -0.000000013 0.000000329 0.000000326 39 1 -0.000000232 0.000000697 0.000000289 40 1 -0.000000018 0.000000325 0.000000354 41 1 -0.000000314 0.000001030 0.000000452 42 1 0.000000419 -0.000000093 0.000000706 43 1 0.000000206 -0.000000903 -0.000000506 44 1 0.000000287 0.000000470 0.000001090 45 1 0.000000122 -0.000000861 -0.000000690 46 1 -0.000000142 -0.000000032 -0.000000278 47 1 0.000000083 -0.000000866 -0.000000745 48 1 -0.000000164 -0.000000018 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001090 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000028 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.41D-11 DEPred=-7.36D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.26131805D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 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-3.12943 D102 0.02673 -0.00000 0.00000 -0.00000 -0.00000 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.660251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621704 2 9 0 -3.554166 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441934 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827009 2.687796 -0.372873 8 7 0 -3.686369 3.488528 0.624291 9 7 0 8.584636 0.992323 -1.721473 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906791 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772293 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391403 -2.121649 21 6 0 -3.218924 2.462673 1.314820 22 6 0 2.395878 -1.261433 2.404870 23 6 0 -5.668769 -0.737678 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398371 26 6 0 5.127239 -0.656740 1.224542 27 6 0 3.959579 -0.086128 -0.813461 28 6 0 6.326035 -0.253743 0.657980 29 6 0 5.153748 0.318097 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022943 1.050766 33 1 0 -0.293426 1.048734 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124129 -2.144599 -1.658519 36 1 0 -1.791735 -2.677199 -1.356497 37 1 0 -0.434535 -3.527913 -0.590888 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027780 -2.526459 40 1 0 -5.988686 -1.203348 0.958383 41 1 0 -5.104448 -0.247456 -3.140512 42 1 0 -3.640789 2.041823 2.216532 43 1 0 3.077525 -1.238517 3.243618 44 1 0 -2.874534 4.321619 -1.181318 45 1 0 5.129658 -1.051917 2.235737 46 1 0 3.029803 -0.028403 -1.369668 47 1 0 7.251786 -0.321598 1.220399 48 1 0 5.173442 0.698071 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089614 4.594900 5.846268 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710972 27 C 4.964234 7.993892 10.970889 4.760773 6.592023 28 C 6.083332 9.967768 13.469715 7.361038 8.720211 29 C 6.283836 9.351903 12.177675 5.927716 7.744671 30 C 6.763166 10.262517 13.379632 7.139472 8.738383 31 C 8.188651 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957210 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034586 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084874 6.591286 44 H 7.968118 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696698 12.641318 6.965181 7.982950 46 H 4.883532 7.354188 10.030885 3.813613 5.903874 47 H 6.790837 10.838764 14.473875 8.408001 9.645172 48 H 7.106843 9.817262 12.278599 6.077103 8.032509 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634646 12.740142 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963231 7.761823 6.860035 4.371307 19 C 6.824709 5.032818 4.720267 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276197 3.504232 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202484 4.986717 14.370198 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754728 4.038002 26 C 3.732185 7.880306 9.758239 4.832391 6.767385 27 C 2.822389 6.432214 8.561882 4.835151 5.497384 28 C 4.866614 8.728542 10.688965 3.509380 7.856292 29 C 4.206436 7.441881 9.605097 3.512157 6.788267 30 C 5.059975 8.535944 10.622201 2.592457 7.869071 31 C 6.455178 9.663378 11.766428 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454534 6.747544 11.012160 2.760224 37 H 3.260156 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236981 14.979462 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945232 4.873144 45 H 4.091339 8.317783 10.046628 5.636957 7.075445 46 H 2.442579 5.653314 7.839110 5.658782 4.695878 47 H 5.834822 9.696364 11.598088 3.486759 8.845923 48 H 4.840882 7.556607 9.770907 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637890 8.276401 6.579994 4.721819 27 C 5.188901 5.691316 6.947883 5.362854 4.108235 28 C 7.339021 7.754976 9.366533 7.651554 5.968499 29 C 6.549915 6.958975 8.211051 6.628840 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339373 6.839631 8.562704 6.878869 4.850324 46 H 4.528521 5.065640 6.081793 4.610913 3.695187 47 H 8.283088 8.673892 10.361679 8.624000 6.869061 48 H 7.013773 7.379131 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179114 4.750255 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603734 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448030 5.721976 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098712 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938690 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242454 6.469280 2.659850 8.498601 7.836128 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665547 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962364 0.000000 26 C 8.910517 3.036307 11.050021 1.402751 9.138035 27 C 7.909290 3.766187 9.655550 1.402996 7.705311 28 C 9.945683 4.417375 12.136946 2.424393 9.959409 29 C 9.056408 4.950161 10.877014 2.424381 8.658301 30 C 10.014959 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296464 4.862257 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677342 5.577221 5.089498 5.509243 3.140627 39 H 4.578568 7.200832 3.377343 7.303192 4.142002 40 H 4.608506 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799568 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104903 2.747009 11.315087 2.163252 9.557772 46 H 7.242825 4.021114 8.730738 2.146168 6.928778 47 H 10.834982 5.085873 13.139140 3.409993 10.907924 48 H 9.348600 5.891265 11.011171 3.410030 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126232 8.077306 7.504468 8.383432 33 H 5.683121 4.819732 6.764279 6.054498 6.927087 34 H 6.965085 6.346862 8.177154 7.655798 8.485120 35 H 6.172732 4.650602 7.109579 5.830334 6.966608 36 H 7.656122 6.331362 8.708010 7.563906 8.671661 37 H 6.517112 5.586024 7.614800 6.830795 7.755655 38 H 6.852658 5.113924 7.689452 6.183323 7.402094 39 H 8.698083 6.868171 9.566557 7.931481 9.229650 40 H 11.132538 10.166395 12.354932 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421788 11.726094 42 H 9.227383 8.454267 10.345835 9.660453 10.545994 43 H 2.935381 4.308818 4.267098 5.311022 5.297216 44 H 9.726284 8.140557 10.438747 8.973582 10.097068 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857325 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632348 5.176369 4.580337 5.216321 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916261 7.000642 6.630344 46 H 4.602419 5.546946 4.307098 5.827718 3.809068 47 H 2.670549 8.961738 7.668966 9.029382 8.124999 48 H 2.672845 8.031247 6.531329 8.177528 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239776 4.198415 43 H 6.851317 5.681491 6.554663 8.256401 9.349851 44 H 7.084250 8.241199 3.660989 4.503366 6.693393 45 H 7.965636 6.714210 7.399034 9.219553 11.192503 46 H 5.501228 4.985449 4.180640 5.836432 9.387941 47 H 9.694045 8.522954 8.729783 10.630681 13.272385 48 H 7.810848 7.253000 6.257831 7.893429 11.812416 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300126 2.293882 10.228306 0.000000 46 H 8.327659 7.851335 4.769597 7.336168 4.296035 47 H 13.103418 11.190452 4.728489 11.396055 2.463270 48 H 10.347335 10.043497 6.330153 8.910775 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836983482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293374626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2292 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000000568 -0.000000426 2 9 0.000000106 -0.000000035 0.000000154 3 9 -0.000000200 0.000000868 0.000000495 4 8 -0.000000106 0.000000331 0.000000119 5 7 0.000000334 0.000000052 0.000000458 6 7 -0.000000008 -0.000000238 -0.000000349 7 7 0.000000159 0.000000236 0.000000822 8 7 0.000000295 0.000000327 0.000001038 9 7 0.000000025 -0.000000430 -0.000000677 10 6 -0.000000035 0.000000191 0.000000140 11 6 -0.000000046 -0.000000042 -0.000000207 12 6 0.000000150 -0.000000072 0.000000291 13 6 -0.000000050 0.000000321 0.000000276 14 6 -0.000000317 0.000000243 -0.000000378 15 6 -0.000000165 -0.000000217 -0.000000236 16 6 -0.000000015 0.000000241 0.000000244 17 6 -0.000000170 0.000000625 0.000000259 18 6 0.000000167 -0.000000430 -0.000000332 19 6 -0.000000066 0.000000416 0.000000299 20 6 -0.000000246 0.000000804 0.000000364 21 6 0.000000392 -0.000000057 0.000000785 22 6 0.000000111 -0.000000653 -0.000000524 23 6 -0.000000153 0.000000695 0.000000472 24 6 -0.000000014 -0.000000449 -0.000000527 25 6 0.000000392 0.000000166 0.000000882 26 6 0.000000038 -0.000000702 -0.000000620 27 6 0.000000003 -0.000000178 -0.000000340 28 6 0.000000083 -0.000000658 -0.000000776 29 6 -0.000000037 -0.000000202 -0.000000345 30 6 0.000000028 -0.000000428 -0.000000620 31 6 -0.000000348 -0.000000491 -0.000000396 32 1 -0.000000071 -0.000000083 -0.000000227 33 1 0.000000189 -0.000000205 0.000000232 34 1 0.000000239 -0.000000232 0.000000244 35 1 -0.000000329 0.000000316 -0.000000393 36 1 -0.000000356 0.000000396 -0.000000337 37 1 -0.000000350 0.000000136 -0.000000628 38 1 0.000000004 0.000000299 0.000000334 39 1 -0.000000225 0.000000707 0.000000259 40 1 0.000000012 0.000000334 0.000000348 41 1 -0.000000303 0.000001031 0.000000444 42 1 0.000000373 -0.000000129 0.000000782 43 1 0.000000210 -0.000000890 -0.000000538 44 1 0.000000252 0.000000477 0.000001115 45 1 0.000000136 -0.000000924 -0.000000668 46 1 -0.000000116 0.000000012 -0.000000277 47 1 0.000000077 -0.000000911 -0.000000735 48 1 -0.000000173 0.000000003 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000418 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 0.000000046 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -2.23D-11 DEPred=-7.66D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.71630039D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04324 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 -2.23421 D66 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0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95724 0.00000 0.00000 0.00007 0.00007 -2.95717 D90 0.18734 0.00000 0.00000 0.00007 0.00007 0.18741 D91 0.20193 0.00000 0.00000 0.00007 0.00007 0.20201 D92 -2.93667 0.00000 0.00000 0.00007 0.00007 -2.93659 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11784 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.362693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671827 2.621713 2 9 0 -3.554164 -0.958756 1.771973 3 9 0 -6.963783 -0.889627 -1.441925 4 8 0 -0.771347 0.245909 -1.229454 5 7 0 -2.101967 1.983033 0.745689 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827006 2.687794 -0.372895 8 7 0 -3.686371 3.488529 0.624258 9 7 0 8.584634 0.992335 -1.721464 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290955 12 6 0 -1.349059 0.787618 1.042874 13 6 0 -2.971508 -0.419825 -0.464531 14 6 0 -0.803574 -2.548629 -0.906775 15 6 0 0.480110 -1.430928 0.907704 16 6 0 -3.931949 -0.771245 0.483802 17 6 0 -3.423573 -0.236804 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934680 0.187759 20 6 0 -4.761710 -0.391421 -2.121646 21 6 0 -3.218926 2.462680 1.314796 22 6 0 2.395881 -1.261423 2.404875 23 6 0 -5.668769 -0.737688 -1.129731 24 6 0 3.928009 -0.574166 0.501538 25 6 0 -2.805267 3.579431 -0.398403 26 6 0 5.127251 -0.656818 1.224515 27 6 0 3.959567 -0.086051 -0.813432 28 6 0 6.326047 -0.253817 0.657955 29 6 0 5.153735 0.318179 -1.390270 30 6 0 6.345015 0.238219 -0.655514 31 6 0 7.579639 0.653824 -1.243921 32 1 0 -1.545339 -2.022936 1.050779 33 1 0 -0.293425 1.048743 1.149651 34 1 0 -1.717344 0.385049 1.985318 35 1 0 -0.124132 -2.144610 -1.658506 36 1 0 -1.791737 -2.677210 -1.356478 37 1 0 -0.434535 -3.527917 -0.590866 38 1 0 -0.965736 1.199977 -1.302748 39 1 0 -2.690567 0.027759 -2.526460 40 1 0 -5.988684 -1.203340 0.958394 41 1 0 -5.104449 -0.247483 -3.140510 42 1 0 -3.640793 2.041836 2.216510 43 1 0 3.077530 -1.238498 3.243621 44 1 0 -2.874533 4.321608 -1.181356 45 1 0 5.129678 -1.052063 2.235684 46 1 0 3.029782 -0.028270 -1.369618 47 1 0 7.251806 -0.321733 1.220352 48 1 0 5.173421 0.698215 -2.406778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998690 3.437479 6.055996 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059374 4.790867 7 N 5.881581 4.569558 6.350373 2.794801 1.350379 8 N 7.089620 4.594897 5.846263 4.737953 2.188973 9 N 9.349288 12.781286 15.664392 9.398596 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595801 2.905839 6.364943 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402097 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875437 3.468086 5.732488 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021856 5.085915 6.193115 3.992474 2.086161 26 C 4.709569 8.703898 12.383747 6.452157 7.711010 27 C 4.964230 7.993879 10.970885 4.760758 6.591977 28 C 6.083331 9.967775 13.469719 7.361049 8.720242 29 C 6.283832 9.351891 12.177672 5.927705 7.744629 30 C 6.763162 10.262514 13.379633 7.139473 8.738378 31 C 8.188648 11.647215 14.626434 8.360956 9.972906 32 H 2.800027 2.384949 6.071038 3.308502 4.055946 33 H 3.263178 3.879402 7.413988 2.555991 2.075308 34 H 3.271471 2.285878 6.394992 3.353958 2.058681 35 H 4.393230 4.993952 6.957206 2.513474 5.170051 36 H 4.824478 3.980759 5.472916 3.098702 5.121837 37 H 3.893428 4.681419 7.093374 3.842265 5.910776 38 H 5.155366 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393760 42 H 5.761697 3.034579 5.746293 4.830501 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591290 44 H 7.968122 6.088210 6.629240 4.586614 3.127186 45 H 4.444326 8.696715 12.641320 6.965199 7.983018 46 H 4.883528 7.354165 10.030877 3.813581 5.903788 47 H 6.790836 10.838777 14.473880 8.408017 9.645223 48 H 7.106839 9.817243 12.278595 6.077083 8.032439 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634635 12.740132 0.000000 10 C 3.179292 2.946703 4.380057 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313182 1.549554 13 C 4.624162 3.312941 4.119675 11.709760 1.531702 14 C 3.005868 5.362142 6.863080 10.066806 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269158 12.831144 2.571201 17 C 5.436371 3.613947 4.437411 12.071056 2.543256 18 C 1.375043 5.963233 7.761828 6.860033 4.371308 19 C 6.824708 5.032821 4.720263 14.123170 3.861224 20 C 6.778788 4.599150 4.873433 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276189 3.504229 22 C 2.313608 6.414444 7.920002 7.772179 4.748266 23 C 7.356619 5.202487 4.986711 14.370199 4.327774 24 C 2.446590 6.672721 8.631300 5.392571 5.466035 25 C 6.412107 1.323881 1.352939 11.754718 4.037999 26 C 3.732180 7.880344 9.758286 4.832391 6.767396 27 C 2.822396 6.432163 8.561831 4.835150 5.497371 28 C 4.866610 8.728574 10.689004 3.509380 7.856301 29 C 4.206442 7.441833 9.605047 3.512156 6.788255 30 C 5.059976 8.535936 10.622195 2.592457 7.869070 31 C 6.455178 9.663369 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330938 2.162197 34 H 3.973511 3.297852 3.919329 10.965390 2.202718 35 H 2.756946 5.282491 7.045056 9.256727 2.813201 36 H 4.037640 5.454534 6.747539 11.012168 2.760225 37 H 3.260155 6.373504 7.828249 10.151667 3.496611 38 H 3.737461 1.954485 4.043844 9.561799 1.929022 39 H 5.191932 3.529783 4.784932 11.344980 2.702396 40 H 7.569074 5.850882 5.236977 14.979460 4.725561 41 H 7.516982 5.197805 5.490192 13.818170 4.710258 42 H 6.364527 3.226778 2.151805 12.886820 3.901782 43 H 3.356844 7.249098 8.657725 7.743183 5.761917 44 H 7.130102 2.102444 2.147869 11.945220 4.873142 45 H 4.091327 8.317851 10.046710 5.636959 7.075462 46 H 2.442593 5.653216 7.839013 5.658782 4.695851 47 H 5.834816 9.696418 11.598153 3.486759 8.845938 48 H 4.840891 7.556525 9.770821 3.491781 7.107890 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857399 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396477 5.990202 5.385979 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476764 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003256 6.466710 6.132154 26 C 6.151212 6.637919 8.276408 6.579972 4.721815 27 C 5.188908 5.691281 6.947873 5.362883 4.108239 28 C 7.339017 7.754998 9.366540 7.651538 5.968496 29 C 6.549922 6.958943 8.211043 6.628868 5.493891 30 C 7.514188 7.898426 9.341686 7.676716 6.294983 31 C 8.887423 9.217862 10.634232 8.980403 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237675 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888082 2.128570 3.580768 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700770 6.235149 5.545710 43 H 4.950126 5.342575 7.142232 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979217 45 H 6.339359 6.839681 8.562715 6.878825 4.850314 46 H 4.528535 5.065574 6.081774 4.610971 3.695196 47 H 8.283081 8.673929 10.361690 8.623972 6.869056 48 H 7.013784 7.379081 8.447615 6.965376 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105995 6.802418 4.128204 4.726013 22 C 6.631155 7.236339 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257722 5.179113 4.750253 26 C 9.090151 9.070493 2.508880 10.458053 10.443121 27 C 8.026726 7.446671 2.476205 9.327938 8.824134 28 C 10.272514 10.047959 3.777795 11.631092 11.431687 29 C 9.340698 8.603730 3.756218 10.622164 9.967673 30 C 10.389083 9.843686 4.267620 11.710035 11.220754 31 C 11.727426 11.051836 5.697011 13.031869 12.416595 32 H 2.753925 3.832461 4.316581 3.980424 4.803245 33 H 4.122446 4.470817 3.570091 5.448030 5.721977 34 H 2.914798 4.173434 4.657471 4.199276 5.170902 35 H 4.579856 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190252 3.825056 37 H 4.581053 4.600167 4.332198 5.546784 5.559257 38 H 3.984457 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316696 4.598904 7.064415 3.955754 5.098704 43 H 7.547696 8.272068 2.218149 8.899717 9.537153 44 H 5.461504 4.629229 7.980422 5.938690 5.163160 45 H 9.233689 9.480855 2.741197 10.605521 10.828772 46 H 7.242435 6.469268 2.659850 8.498587 7.836120 47 H 11.216994 11.087239 4.657330 12.584803 12.469899 48 H 9.665532 8.670936 4.626316 10.889421 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713788 8.820789 0.000000 24 C 7.807849 2.538194 9.735806 0.000000 25 C 2.086456 7.638336 5.231827 7.962365 0.000000 26 C 8.910560 3.036310 11.050025 1.402751 9.138080 27 C 7.909244 3.766180 9.655544 1.402996 7.705257 28 C 9.945718 4.417375 12.136950 2.424392 9.959446 29 C 9.056364 4.950154 10.877010 2.424380 8.658249 30 C 10.014954 5.216375 12.062681 2.800117 9.744611 31 C 11.244021 6.622178 13.321774 4.229538 10.822216 32 H 4.794930 4.236353 4.838302 5.688421 5.922336 33 H 3.253467 3.760960 6.105836 4.568850 3.887184 34 H 2.649698 4.450339 5.155370 5.915379 4.131559 35 H 6.296459 4.862257 5.744740 4.853033 6.445230 36 H 5.965822 5.804168 4.341030 6.371067 6.410203 37 H 6.875437 4.703478 5.955918 5.380500 7.494786 38 H 3.677339 5.577224 5.089499 5.509244 3.140623 39 H 4.578564 7.200834 3.377344 7.303193 4.141999 40 H 4.608501 8.508620 2.163202 9.947129 5.903385 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883926 4.799559 8.189710 3.146438 43 H 7.554101 1.081048 9.791566 2.946807 8.431137 44 H 3.131292 8.473993 5.779870 8.548410 1.081036 45 H 9.104979 2.747017 11.315092 2.163251 9.557850 46 H 7.242738 4.021106 8.730728 2.146168 6.928676 47 H 10.835041 5.085875 13.139147 3.409992 10.907987 48 H 9.348526 5.891257 11.011165 3.410030 8.717478 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412167 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453383 1.429422 32 H 6.813216 6.126238 8.077302 7.504474 8.383432 33 H 5.683157 4.819688 6.764306 6.054459 6.927081 34 H 6.965112 6.346830 8.177174 7.655769 8.485115 35 H 6.172711 4.650636 7.109564 5.830366 6.966615 36 H 7.656102 6.331390 8.707995 7.563933 8.671667 37 H 6.517076 5.586064 7.614772 6.830832 7.755660 38 H 6.852681 5.113894 7.689472 6.183297 7.402092 39 H 8.698088 6.868166 9.566562 7.931479 9.229652 40 H 11.132543 10.166386 12.354937 11.488462 12.522097 41 H 11.131428 9.359367 12.045108 10.421788 11.726096 42 H 9.227425 8.454225 10.345869 9.660413 10.545990 43 H 2.935386 4.308804 4.267098 5.311008 5.297207 44 H 9.726329 8.140501 10.438786 8.973527 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238343 3.318475 0.000000 34 H 9.845513 2.588695 1.779431 0.000000 35 H 8.206778 3.061839 4.255809 4.713275 0.000000 36 H 9.946414 2.506726 4.733745 4.533273 1.776454 37 H 9.063136 2.488745 4.898482 4.857327 1.774752 38 H 8.563012 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279432 4.505828 4.629359 3.472625 40 H 13.870784 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778097 6.575076 6.176301 5.531635 42 H 11.823674 4.719346 3.650930 2.549127 6.701416 43 H 6.632338 5.176370 4.580340 5.216324 5.924738 44 H 11.079092 6.855831 4.775705 5.182992 7.043036 45 H 4.584758 6.848535 5.916325 7.000691 6.630301 46 H 4.602418 5.546958 4.307015 5.827661 3.809137 47 H 2.670548 8.961730 7.669011 9.029417 8.124972 48 H 2.672844 8.031257 6.531268 8.177482 6.058517 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081170 4.634548 2.417976 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754099 2.505922 4.300761 42 H 6.201180 7.013101 4.499981 5.239770 4.198406 43 H 6.851318 5.681490 6.554664 8.256402 9.349852 44 H 7.084247 8.241196 3.660986 4.503364 6.693393 45 H 7.965595 6.714142 7.399071 9.219558 11.192512 46 H 5.501281 4.985527 4.180577 5.836422 9.387926 47 H 9.694019 8.522909 8.729813 10.630689 13.272394 48 H 7.810892 7.253061 6.257786 7.893424 11.812404 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546615 0.000000 44 H 5.448614 4.162932 9.269425 0.000000 45 H 11.588277 9.300200 2.293906 10.228386 0.000000 46 H 8.327655 7.851256 4.769581 7.336063 4.296034 47 H 13.103423 11.190510 4.728494 11.396121 2.463272 48 H 10.347334 10.043429 6.330135 8.910679 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839948557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296339211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 263 162. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000000606 -0.000000349 2 9 0.000000072 -0.000000044 0.000000161 3 9 -0.000000198 0.000000877 0.000000519 4 8 -0.000000038 0.000000229 0.000000139 5 7 0.000000180 -0.000000053 0.000000767 6 7 -0.000000105 -0.000000116 -0.000000331 7 7 0.000000253 0.000000212 0.000000517 8 7 0.000000492 0.000000011 0.000000963 9 7 -0.000000107 -0.000000407 -0.000000558 10 6 0.000000031 0.000000050 0.000000075 11 6 -0.000000199 0.000000130 -0.000000209 12 6 0.000000232 -0.000000123 0.000000311 13 6 -0.000000097 0.000000364 0.000000114 14 6 -0.000000252 0.000000190 -0.000000428 15 6 0.000000142 -0.000000267 -0.000000359 16 6 -0.000000038 0.000000230 0.000000269 17 6 -0.000000196 0.000000625 0.000000324 18 6 -0.000000139 -0.000000486 -0.000000567 19 6 -0.000000004 0.000000411 0.000000403 20 6 -0.000000205 0.000000812 0.000000429 21 6 0.000000305 0.000000144 0.000000791 22 6 0.000000154 -0.000000702 -0.000000363 23 6 -0.000000179 0.000000702 0.000000296 24 6 0.000000007 -0.000000449 -0.000000416 25 6 0.000000114 0.000000548 0.000001078 26 6 0.000000167 -0.000000686 -0.000000542 27 6 -0.000000160 -0.000000220 -0.000000496 28 6 0.000000038 -0.000000688 -0.000000558 29 6 -0.000000065 -0.000000200 -0.000000432 30 6 0.000000007 -0.000000409 -0.000000508 31 6 0.000000062 -0.000000484 -0.000000709 32 1 -0.000000056 -0.000000056 -0.000000235 33 1 0.000000243 -0.000000210 0.000000249 34 1 0.000000225 -0.000000255 0.000000245 35 1 -0.000000339 0.000000314 -0.000000371 36 1 -0.000000347 0.000000416 -0.000000312 37 1 -0.000000363 0.000000145 -0.000000598 38 1 -0.000000035 0.000000343 0.000000337 39 1 -0.000000218 0.000000697 0.000000289 40 1 -0.000000026 0.000000324 0.000000348 41 1 -0.000000317 0.000001030 0.000000456 42 1 0.000000432 -0.000000100 0.000000700 43 1 0.000000216 -0.000000907 -0.000000478 44 1 0.000000316 0.000000435 0.000001101 45 1 0.000000114 -0.000000840 -0.000000682 46 1 -0.000000131 -0.000000054 -0.000000264 47 1 0.000000093 -0.000000849 -0.000000742 48 1 -0.000000161 -0.000000027 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001101 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000052 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 4.09D-12 DEPred=-2.36D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.80195470D-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: 0.46165 0.53835 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 3.30913 0.00000 -0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 -0.00000 0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 -0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 -0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 -0.00000 0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 -0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 -0.00000 0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 R36 2.62295 -0.00000 -0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 -0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 -0.00000 0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 0.00000 2.61997 R46 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 -0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 -0.00000 0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 -0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 -0.00000 0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 -0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 -0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 -0.00000 0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 -0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 -0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 0.00000 1.91845 A31 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 -0.00000 0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 -0.00000 0.00000 1.89510 A36 1.98372 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.239543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671836 2.621707 2 9 0 -3.554165 -0.958764 1.771970 3 9 0 -6.963783 -0.889618 -1.441929 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101967 1.983030 0.745698 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827006 2.687795 -0.372884 8 7 0 -3.686369 3.488529 0.624275 9 7 0 8.584634 0.992331 -1.721468 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290949 12 6 0 -1.349058 0.787613 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548627 -0.906784 15 6 0 0.480110 -1.430932 0.907700 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236796 -1.772292 18 6 0 2.643292 -0.980272 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761710 -0.391411 -2.121647 21 6 0 -3.218924 2.462676 1.314808 22 6 0 2.395879 -1.261430 2.404872 23 6 0 -5.668769 -0.737682 -1.129734 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579434 -0.398387 26 6 0 5.127244 -0.656776 1.224529 27 6 0 3.959573 -0.086092 -0.813447 28 6 0 6.326040 -0.253777 0.657969 29 6 0 5.153741 0.318136 -1.390286 30 6 0 6.345015 0.238217 -0.655517 31 6 0 7.579639 0.653820 -1.243925 32 1 0 -1.545339 -2.022940 1.050772 33 1 0 -0.293425 1.048738 1.149655 34 1 0 -1.717344 0.385041 1.985320 35 1 0 -0.124130 -2.144606 -1.658513 36 1 0 -1.791736 -2.677205 -1.356488 37 1 0 -0.434536 -3.527916 -0.590877 38 1 0 -0.965736 1.199981 -1.302744 39 1 0 -2.690567 0.027770 -2.526460 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104449 -0.247469 -3.140510 42 1 0 -3.640789 2.041830 2.216521 43 1 0 3.077527 -1.238510 3.243619 44 1 0 -2.874533 4.321614 -1.181337 45 1 0 5.129667 -1.051985 2.235712 46 1 0 3.029792 -0.028341 -1.369644 47 1 0 7.251795 -0.321661 1.220378 48 1 0 5.173431 0.698140 -2.406807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998688 3.437479 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881580 4.569558 6.350371 2.794802 1.350379 8 N 7.089618 4.594899 5.846265 4.737956 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933946 4.302824 5.604724 19 C 6.536342 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875435 3.468089 5.732491 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021855 5.085916 6.193115 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710988 27 C 4.964232 7.993885 10.970887 4.760766 6.592000 28 C 6.083332 9.967771 13.469717 7.361043 8.720224 29 C 6.283834 9.351896 12.177674 5.927710 7.744649 30 C 6.763164 10.262515 13.379632 7.139472 8.738379 31 C 8.188650 11.647216 14.626433 8.360955 9.972908 32 H 2.800027 2.384948 6.071039 3.308501 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075309 34 H 3.271469 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957209 2.513475 5.170052 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893428 4.681417 7.093375 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761694 3.034583 5.746297 4.830503 2.129496 43 H 2.451893 6.798776 11.086207 6.084875 6.591288 44 H 7.968121 6.088210 6.629239 4.586616 3.127186 45 H 4.444326 8.696705 12.641319 6.965190 7.982981 46 H 4.883530 7.354177 10.030881 3.813598 5.903832 47 H 6.790837 10.838769 14.473877 8.408009 9.645194 48 H 7.106841 9.817252 12.278597 6.077093 8.032474 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634638 12.740134 0.000000 10 C 3.179292 2.946703 4.380059 10.275985 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312940 4.119678 11.709760 1.531703 14 C 3.005868 5.362143 6.863082 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269161 12.831144 2.571201 17 C 5.436372 3.613945 4.437414 12.071055 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824708 5.032820 4.720265 14.123170 3.861225 20 C 6.778789 4.599149 4.873436 13.423851 3.838359 21 C 6.033225 2.199185 1.322011 12.276191 3.504230 22 C 2.313607 6.414442 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986714 14.370198 4.327774 24 C 2.446590 6.672720 8.631297 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754721 4.038001 26 C 3.732183 7.880323 9.758260 4.832391 6.767390 27 C 2.822392 6.432188 8.561856 4.835151 5.497377 28 C 4.866612 8.728555 10.688981 3.509380 7.856296 29 C 4.206439 7.441856 9.605071 3.512156 6.788260 30 C 5.059976 8.535938 10.622196 2.592457 7.869070 31 C 6.455178 9.663372 11.766422 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926734 2.142094 33 H 2.953555 2.712288 4.211968 9.330941 2.162198 34 H 3.973510 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282492 7.045060 9.256722 2.813202 36 H 4.037640 5.454534 6.747542 11.012164 2.760225 37 H 3.260156 6.373504 7.828250 10.151664 3.496611 38 H 3.737460 1.954486 4.043846 9.561799 1.929021 39 H 5.191932 3.529782 4.784935 11.344979 2.702396 40 H 7.569074 5.850881 5.236979 14.979461 4.725561 41 H 7.516982 5.197803 5.490195 13.818169 4.710258 42 H 6.364526 3.226778 2.151805 12.886822 3.901784 43 H 3.356844 7.249097 8.657722 7.743188 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873143 45 H 4.091334 8.317814 10.046665 5.636958 7.075453 46 H 2.442585 5.653266 7.839063 5.658782 4.695865 47 H 5.834819 9.696388 11.598116 3.486759 8.845929 48 H 4.840886 7.556566 9.770864 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151215 6.637903 8.276404 6.579984 4.721817 27 C 5.188904 5.691298 6.947878 5.362868 4.108237 28 C 7.339019 7.754985 9.366536 7.651547 5.968498 29 C 6.549918 6.958958 8.211046 6.628854 5.493889 30 C 7.514188 7.898427 9.341686 7.676714 6.294983 31 C 8.887422 9.217864 10.634231 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700773 6.235152 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180839 6.979218 45 H 6.339367 6.839654 8.562709 6.878848 4.850320 46 H 4.528527 5.065607 6.081784 4.610941 3.695191 47 H 8.283085 8.673908 10.361684 8.623987 6.869059 48 H 7.013778 7.379106 8.447621 6.965353 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105998 6.802415 4.128207 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579967 4.102869 7.257720 5.179114 4.750254 26 C 9.090147 9.070491 2.508880 10.458050 10.443119 27 C 8.026731 7.446674 2.476205 9.327942 8.824136 28 C 10.272510 10.047956 3.777795 11.631089 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051835 5.697012 13.031869 12.416594 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173434 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405854 2.965026 5.338906 4.190254 3.825057 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316700 4.598907 7.064411 3.955758 5.098708 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461505 4.629230 7.980420 5.938690 5.163160 45 H 9.233683 9.480852 2.741199 10.605516 10.828771 46 H 7.242445 6.469274 2.659850 8.498594 7.836124 47 H 11.216987 11.087234 4.657331 12.584798 12.469895 48 H 9.665539 8.670940 4.626316 10.889427 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231827 7.962364 0.000000 26 C 8.910536 3.036309 11.050023 1.402751 9.138055 27 C 7.909267 3.766184 9.655547 1.402996 7.705284 28 C 9.945697 4.417375 12.136948 2.424393 9.959425 29 C 9.056385 4.950158 10.877011 2.424381 8.658275 30 C 10.014955 5.216377 12.062681 2.800118 9.744613 31 C 11.244022 6.622180 13.321774 4.229539 10.822218 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568848 3.887184 34 H 2.649698 4.450336 5.155369 5.915377 4.131559 35 H 6.296462 4.862257 5.744742 4.853032 6.445233 36 H 5.965825 5.804168 4.341031 6.371067 6.410205 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577223 5.089499 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142001 40 H 4.608504 8.508619 2.163202 9.947129 5.903385 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883921 4.799564 8.189707 3.146438 43 H 7.554097 1.081048 9.791565 2.946809 8.431135 44 H 3.131292 8.473990 5.779870 8.548408 1.081036 45 H 9.104937 2.747013 11.315089 2.163252 9.557807 46 H 7.242783 4.021110 8.730733 2.146168 6.928729 47 H 10.835008 5.085874 13.139143 3.409993 10.907952 48 H 9.348563 5.891261 11.011168 3.410030 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813220 6.126235 8.077304 7.504471 8.383432 33 H 5.683136 4.819710 6.764290 6.054478 6.927082 34 H 6.965096 6.346846 8.177162 7.655782 8.485116 35 H 6.172722 4.650618 7.109572 5.830349 6.966612 36 H 7.656113 6.331376 8.708004 7.563919 8.671664 37 H 6.517096 5.586044 7.614788 6.830814 7.755659 38 H 6.852668 5.113909 7.689461 6.183309 7.402092 39 H 8.698085 6.868168 9.566559 7.931480 9.229650 40 H 11.132540 10.166390 12.354934 11.488465 12.522098 41 H 11.131427 9.359368 12.045106 10.421788 11.726095 42 H 9.227401 8.454246 10.345849 9.660432 10.545990 43 H 2.935383 4.308812 4.267098 5.311016 5.297212 44 H 9.726304 8.140529 10.438764 8.973554 10.097062 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588694 1.779431 0.000000 35 H 8.206774 3.061839 4.255809 4.713274 0.000000 36 H 9.946410 2.506726 4.733744 4.533273 1.776454 37 H 9.063134 2.488744 4.898481 4.857326 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467151 39 H 10.368894 4.279432 4.505828 4.629359 3.472627 40 H 13.870785 4.519247 6.127351 4.671392 6.490543 41 H 12.856728 5.778098 6.575076 6.176301 5.531638 42 H 11.823675 4.719347 3.650929 2.549127 6.701419 43 H 6.632343 5.176369 4.580339 5.216323 5.924737 44 H 11.079095 6.855832 4.775705 5.182992 7.043039 45 H 4.584758 6.848543 5.916290 7.000664 6.630324 46 H 4.602419 5.546951 4.307057 5.827690 3.809101 47 H 2.670549 8.961734 7.668985 9.029397 8.124987 48 H 2.672844 8.031251 6.531298 8.177505 6.058490 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754098 2.505922 4.300761 42 H 6.201183 7.013103 4.499983 5.239774 4.198411 43 H 6.851317 5.681490 6.554665 8.256402 9.349851 44 H 7.084249 8.241197 3.660988 4.503365 6.693393 45 H 7.965617 6.714179 7.399051 9.219556 11.192507 46 H 5.501254 4.985486 4.180610 5.836427 9.387934 47 H 9.694033 8.522934 8.729796 10.630684 13.272389 48 H 7.810869 7.253030 6.257809 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588277 9.300160 2.293893 10.228343 0.000000 46 H 8.327657 7.851296 4.769589 7.336117 4.296035 47 H 13.103420 11.190477 4.728491 11.396084 2.463271 48 H 10.347334 10.043463 6.330145 8.910727 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838700119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295091038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2519 2058. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000580 -0.000000407 2 9 0.000000092 -0.000000038 0.000000150 3 9 -0.000000185 0.000000873 0.000000507 4 8 -0.000000081 0.000000293 0.000000114 5 7 0.000000335 0.000000009 0.000000517 6 7 0.000000034 -0.000000170 -0.000000337 7 7 0.000000168 0.000000228 0.000000723 8 7 0.000000375 0.000000248 0.000000956 9 7 -0.000000010 -0.000000413 -0.000000639 10 6 0.000000012 0.000000140 0.000000123 11 6 -0.000000098 0.000000024 -0.000000202 12 6 0.000000191 -0.000000071 0.000000309 13 6 -0.000000055 0.000000331 0.000000226 14 6 -0.000000300 0.000000215 -0.000000389 15 6 -0.000000122 -0.000000260 -0.000000241 16 6 -0.000000052 0.000000225 0.000000279 17 6 -0.000000191 0.000000629 0.000000258 18 6 0.000000107 -0.000000444 -0.000000383 19 6 -0.000000037 0.000000419 0.000000321 20 6 -0.000000248 0.000000804 0.000000395 21 6 0.000000343 0.000000009 0.000000813 22 6 0.000000133 -0.000000658 -0.000000541 23 6 -0.000000165 0.000000696 0.000000414 24 6 -0.000000068 -0.000000449 -0.000000513 25 6 0.000000286 0.000000292 0.000000985 26 6 0.000000012 -0.000000707 -0.000000610 27 6 -0.000000046 -0.000000210 -0.000000332 28 6 0.000000075 -0.000000708 -0.000000603 29 6 -0.000000171 -0.000000202 -0.000000407 30 6 -0.000000045 -0.000000436 -0.000000567 31 6 -0.000000060 -0.000000448 -0.000000574 32 1 -0.000000065 -0.000000071 -0.000000233 33 1 0.000000194 -0.000000213 0.000000237 34 1 0.000000229 -0.000000245 0.000000249 35 1 -0.000000322 0.000000323 -0.000000398 36 1 -0.000000358 0.000000404 -0.000000331 37 1 -0.000000353 0.000000136 -0.000000615 38 1 -0.000000012 0.000000320 0.000000333 39 1 -0.000000214 0.000000705 0.000000267 40 1 0.000000000 0.000000331 0.000000345 41 1 -0.000000304 0.000001032 0.000000449 42 1 0.000000382 -0.000000131 0.000000779 43 1 0.000000203 -0.000000901 -0.000000520 44 1 0.000000279 0.000000456 0.000001113 45 1 0.000000140 -0.000000889 -0.000000669 46 1 -0.000000100 -0.000000014 -0.000000275 47 1 0.000000115 -0.000000881 -0.000000731 48 1 -0.000000148 -0.000000004 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.32D-11 DEPred=-2.24D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.19995818D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. 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 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 -0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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0.00000 0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.766527D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671836 2.621708 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963784 -0.889619 -1.441926 4 8 0 -0.771347 0.245910 -1.229454 5 7 0 -2.101965 1.983030 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827005 2.687794 -0.372888 8 7 0 -3.686367 3.488530 0.624269 9 7 0 8.584633 0.992336 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600217 0.290950 12 6 0 -1.349058 0.787614 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906781 15 6 0 0.480110 -1.430932 0.907701 16 6 0 -3.931949 -0.771246 0.483800 17 6 0 -3.423574 -0.236799 -1.772291 18 6 0 2.643292 -0.980273 1.083771 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761711 -0.391414 -2.121646 21 6 0 -3.218923 2.462678 1.314804 22 6 0 2.395879 -1.261430 2.404873 23 6 0 -5.668770 -0.737683 -1.129732 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805264 3.579433 -0.398393 26 6 0 5.127245 -0.656787 1.224526 27 6 0 3.959571 -0.086080 -0.813442 28 6 0 6.326042 -0.253787 0.657966 29 6 0 5.153739 0.318149 -1.390281 30 6 0 6.345014 0.238219 -0.655516 31 6 0 7.579639 0.653824 -1.243923 32 1 0 -1.545339 -2.022940 1.050774 33 1 0 -0.293424 1.048738 1.149653 34 1 0 -1.717343 0.385043 1.985319 35 1 0 -0.124131 -2.144608 -1.658511 36 1 0 -1.791737 -2.677207 -1.356486 37 1 0 -0.434537 -3.527917 -0.590874 38 1 0 -0.965735 1.199979 -1.302746 39 1 0 -2.690568 0.027766 -2.526460 40 1 0 -5.988685 -1.203341 0.958392 41 1 0 -5.104451 -0.247472 -3.140509 42 1 0 -3.640789 2.041832 2.216517 43 1 0 3.077528 -1.238510 3.243619 44 1 0 -2.874531 4.321612 -1.181344 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029789 -0.028321 -1.369636 47 1 0 7.251797 -0.321679 1.220371 48 1 0 5.173427 0.698162 -2.406798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998690 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322108 8.681569 3.059373 4.790865 7 N 5.881581 4.569559 6.350372 2.794802 1.350379 8 N 7.089620 4.594899 5.846265 4.737955 2.188973 9 N 9.349290 12.781286 15.664391 9.398595 11.012344 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595801 2.905839 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155615 6.402099 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990882 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933945 4.302824 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875437 3.468089 5.732490 4.168685 1.342215 22 C 1.714180 5.991259 10.126174 5.050914 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074721 6.554345 25 C 7.021856 5.085916 6.193116 3.992475 2.086161 26 C 4.709569 8.703893 12.383746 6.452152 7.710992 27 C 4.964232 7.993882 10.970886 4.760763 6.591991 28 C 6.083331 9.967771 13.469717 7.361044 8.720226 29 C 6.283833 9.351894 12.177673 5.927708 7.744641 30 C 6.763164 10.262513 13.379632 7.139472 8.738376 31 C 8.188649 11.647215 14.626433 8.360954 9.972904 32 H 2.800027 2.384948 6.071038 3.308501 4.055946 33 H 3.263178 3.879402 7.413987 2.555992 2.075309 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957209 2.513475 5.170051 36 H 4.824477 3.980759 5.472919 3.098700 5.121837 37 H 3.893427 4.681418 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353139 0.976425 2.469877 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746295 4.830502 2.129497 43 H 2.451894 6.798775 11.086207 6.084876 6.591289 44 H 7.968123 6.088211 6.629240 4.586615 3.127186 45 H 4.444326 8.696707 12.641319 6.965192 7.982989 46 H 4.883529 7.354173 10.030880 3.813592 5.903817 47 H 6.790837 10.838770 14.473878 8.408011 9.645200 48 H 7.106841 9.817248 12.278596 6.077089 8.032461 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634634 12.740129 0.000000 10 C 3.179291 2.946703 4.380058 10.275984 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535542 2.417334 3.596275 10.313181 1.549554 13 C 4.624161 3.312941 4.119677 11.709760 1.531703 14 C 3.005869 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269161 12.831143 2.571201 17 C 5.436372 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963231 7.761825 6.860034 4.371308 19 C 6.824708 5.032820 4.720265 14.123169 3.861225 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033224 2.199185 1.322011 12.276187 3.504230 22 C 2.313607 6.414443 7.920000 7.772181 4.748266 23 C 7.356619 5.202487 4.986714 14.370198 4.327774 24 C 2.446590 6.672719 8.631296 5.392572 5.466034 25 C 6.412105 1.323881 1.352939 11.754716 4.038000 26 C 3.732182 7.880327 9.758264 4.832391 6.767391 27 C 2.822393 6.432179 8.561847 4.835151 5.497375 28 C 4.866611 8.728558 10.688985 3.509380 7.856297 29 C 4.206439 7.441847 9.605061 3.512157 6.788258 30 C 5.059976 8.535935 10.622193 2.592457 7.869070 31 C 6.455178 9.663368 11.766418 1.163035 9.183519 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953553 2.712288 4.211968 9.330938 2.162197 34 H 3.973509 3.297852 3.919329 10.965389 2.202718 35 H 2.756947 5.282491 7.045059 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260157 6.373504 7.828250 10.151667 3.496611 38 H 3.737460 1.954485 4.043845 9.561798 1.929021 39 H 5.191933 3.529782 4.784934 11.344979 2.702396 40 H 7.569074 5.850882 5.236979 14.979460 4.725561 41 H 7.516983 5.197804 5.490194 13.818170 4.710258 42 H 6.364525 3.226779 2.151805 12.886818 3.901784 43 H 3.356844 7.249098 8.657723 7.743187 5.761917 44 H 7.130100 2.102444 2.147869 11.945218 4.873142 45 H 4.091332 8.317823 10.046676 5.636958 7.075455 46 H 2.442587 5.653250 7.839047 5.658782 4.695860 47 H 5.834818 9.696394 11.598124 3.486759 8.845931 48 H 4.840887 7.556552 9.770849 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599731 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668653 6.142818 21 C 4.798990 2.525110 3.396479 5.990204 5.385979 22 C 3.912637 4.480867 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196091 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132154 26 C 6.151214 6.637906 8.276405 6.579981 4.721816 27 C 5.188905 5.691291 6.947876 5.362873 4.108237 28 C 7.339019 7.754987 9.366536 7.651545 5.968497 29 C 6.549919 6.958952 8.211045 6.628858 5.493889 30 C 7.514188 7.898424 9.341685 7.676715 6.294983 31 C 8.887422 9.217861 10.634231 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580770 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608804 5.716213 3.426368 5.364923 6.998278 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796294 7.180838 6.979217 45 H 6.339365 6.839660 8.562711 6.878842 4.850318 46 H 4.528529 5.065596 6.081781 4.610949 3.695192 47 H 8.283084 8.673912 10.361685 8.623983 6.869058 48 H 7.013779 7.379096 8.447619 6.965360 6.127493 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105997 6.802415 4.128207 4.726015 22 C 6.631154 7.236339 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078860 25 C 4.579967 4.102869 7.257719 5.179114 4.750254 26 C 9.090147 9.070492 2.508880 10.458050 10.443119 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272510 10.047957 3.777795 11.631090 11.431685 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389082 9.843685 4.267621 11.710035 11.220753 31 C 11.727425 11.051835 5.697012 13.031869 12.416595 32 H 2.753924 3.832462 4.316581 3.980424 4.803245 33 H 4.122447 4.470817 3.570088 5.448030 5.721977 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813005 4.066254 5.604465 4.979491 36 H 3.405855 2.965026 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332200 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598906 7.064411 3.955757 5.098707 43 H 7.547695 8.272068 2.218150 8.899716 9.537154 44 H 5.461505 4.629230 7.980419 5.938691 5.163160 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242442 6.469273 2.659850 8.498591 7.836123 47 H 11.216988 11.087236 4.657330 12.584798 12.469897 48 H 9.665536 8.670939 4.626316 10.889424 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825191 0.000000 23 C 4.713790 8.820788 0.000000 24 C 7.807845 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962362 0.000000 26 C 8.910541 3.036309 11.050023 1.402751 9.138059 27 C 7.909258 3.766183 9.655546 1.402996 7.705274 28 C 9.945700 4.417375 12.136948 2.424392 9.959428 29 C 9.056376 4.950157 10.877011 2.424381 8.658264 30 C 10.014952 5.216377 12.062681 2.800118 9.744609 31 C 11.244019 6.622180 13.321774 4.229539 10.822214 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568846 3.887184 34 H 2.649698 4.450337 5.155369 5.915376 4.131559 35 H 6.296461 4.862257 5.744742 4.853033 6.445232 36 H 5.965824 5.804168 4.341032 6.371068 6.410205 37 H 6.875438 4.703479 5.955919 5.380502 7.494787 38 H 3.677339 5.577224 5.089499 5.509243 3.140624 39 H 4.578565 7.200834 3.377344 7.303193 4.142000 40 H 4.608504 8.508619 2.163202 9.947128 5.903386 41 H 5.545263 9.382661 2.145225 9.744564 5.239339 42 H 1.080819 6.883922 4.799562 8.189706 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548407 1.081036 45 H 9.104947 2.747014 11.315090 2.163251 9.557817 46 H 7.242768 4.021109 8.730732 2.146168 6.928712 47 H 10.835015 5.085874 13.139144 3.409993 10.907958 48 H 9.348549 5.891260 11.011166 3.410030 8.717507 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813219 6.126236 8.077304 7.504471 8.383432 33 H 5.683140 4.819701 6.764292 6.054470 6.927080 34 H 6.965099 6.346840 8.177164 7.655777 8.485114 35 H 6.172720 4.650623 7.109571 5.830354 6.966613 36 H 7.656110 6.331380 8.708002 7.563923 8.671665 37 H 6.517092 5.586050 7.614785 6.830820 7.755660 38 H 6.852671 5.113904 7.689463 6.183304 7.402091 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132540 10.166389 12.354934 11.488464 12.522097 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227406 8.454238 10.345852 9.660424 10.545987 43 H 2.935384 4.308810 4.267098 5.311014 5.297211 44 H 9.726309 8.140518 10.438767 8.973543 10.097058 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238342 3.318474 0.000000 34 H 9.845512 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713275 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898481 4.857327 1.774752 38 H 8.563011 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629358 3.472628 40 H 13.870784 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778097 6.575076 6.176300 5.531639 42 H 11.823671 4.719347 3.650930 2.549127 6.701418 43 H 6.632342 5.176369 4.580340 5.216323 5.924737 44 H 11.079090 6.855832 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916298 7.000670 6.630318 46 H 4.602419 5.546953 4.307043 5.827680 3.809111 47 H 2.670549 8.961733 7.668990 9.029401 8.124983 48 H 2.672844 8.031253 6.531287 8.177497 6.058498 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081171 4.634550 2.417975 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201183 7.013103 4.499982 5.239772 4.198410 43 H 6.851317 5.681489 6.554665 8.256403 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693394 45 H 7.965612 6.714170 7.399056 9.219557 11.192508 46 H 5.501261 4.985498 4.180600 5.836426 9.387931 47 H 9.694030 8.522928 8.729800 10.630686 13.272390 48 H 7.810875 7.253039 6.257801 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425163 7.546613 0.000000 44 H 5.448615 4.162932 9.269425 0.000000 45 H 11.588277 9.300169 2.293897 10.228353 0.000000 46 H 8.327657 7.851283 4.769587 7.336100 4.296034 47 H 13.103421 11.190484 4.728492 11.396091 2.463271 48 H 10.347334 10.043451 6.330142 8.910710 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839336889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295727754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000111 -0.000000586 -0.000000376 2 9 0.000000088 -0.000000040 0.000000154 3 9 -0.000000202 0.000000872 0.000000506 4 8 -0.000000079 0.000000279 0.000000135 5 7 0.000000256 0.000000026 0.000000579 6 7 -0.000000049 -0.000000176 -0.000000346 7 7 0.000000198 0.000000208 0.000000693 8 7 0.000000392 0.000000180 0.000001001 9 7 -0.000000079 -0.000000433 -0.000000600 10 6 0.000000001 0.000000121 0.000000098 11 6 -0.000000122 0.000000037 -0.000000208 12 6 0.000000187 -0.000000080 0.000000305 13 6 -0.000000080 0.000000338 0.000000187 14 6 -0.000000287 0.000000216 -0.000000404 15 6 -0.000000010 -0.000000238 -0.000000299 16 6 -0.000000016 0.000000237 0.000000251 17 6 -0.000000176 0.000000626 0.000000304 18 6 0.000000003 -0.000000452 -0.000000449 19 6 -0.000000030 0.000000414 0.000000352 20 6 -0.000000219 0.000000810 0.000000398 21 6 0.000000354 0.000000014 0.000000813 22 6 0.000000140 -0.000000680 -0.000000450 23 6 -0.000000173 0.000000699 0.000000380 24 6 -0.000000009 -0.000000450 -0.000000467 25 6 0.000000265 0.000000349 0.000000976 26 6 0.000000043 -0.000000690 -0.000000594 27 6 -0.000000098 -0.000000230 -0.000000366 28 6 0.000000050 -0.000000718 -0.000000530 29 6 -0.000000173 -0.000000202 -0.000000462 30 6 -0.000000064 -0.000000449 -0.000000525 31 6 0.000000098 -0.000000404 -0.000000663 32 1 -0.000000062 -0.000000070 -0.000000231 33 1 0.000000214 -0.000000209 0.000000243 34 1 0.000000231 -0.000000245 0.000000244 35 1 -0.000000334 0.000000316 -0.000000383 36 1 -0.000000350 0.000000407 -0.000000325 37 1 -0.000000356 0.000000141 -0.000000613 38 1 -0.000000013 0.000000322 0.000000332 39 1 -0.000000225 0.000000702 0.000000278 40 1 -0.000000011 0.000000327 0.000000349 41 1 -0.000000310 0.000001032 0.000000449 42 1 0.000000403 -0.000000113 0.000000738 43 1 0.000000205 -0.000000903 -0.000000507 44 1 0.000000285 0.000000463 0.000001102 45 1 0.000000136 -0.000000866 -0.000000679 46 1 -0.000000112 -0.000000028 -0.000000283 47 1 0.000000120 -0.000000861 -0.000000737 48 1 -0.000000139 -0.000000010 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000022 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.45319111D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 -0.00000 0.00000 -0.00000 -0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 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-0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00004 -0.00004 -2.95724 D90 0.18738 -0.00000 0.00000 -0.00004 -0.00004 0.18734 D91 0.20198 -0.00000 0.00000 -0.00004 -0.00004 0.20194 D92 -2.93662 -0.00000 0.00000 -0.00004 -0.00004 -2.93666 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00000 -0.00000 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.179637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671843 2.621704 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963784 -0.889613 -1.441931 4 8 0 -0.771347 0.245915 -1.229452 5 7 0 -2.101966 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827007 2.687796 -0.372877 8 7 0 -3.686366 3.488530 0.624287 9 7 0 8.584634 0.992328 -1.721471 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290945 12 6 0 -1.349059 0.787610 1.042880 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803573 -2.548624 -0.906790 15 6 0 0.480110 -1.430934 0.907697 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423574 -0.236791 -1.772292 18 6 0 2.643292 -0.980273 1.083770 19 6 0 -5.275577 -0.934680 0.187753 20 6 0 -4.761710 -0.391404 -2.121648 21 6 0 -3.218922 2.462675 1.314816 22 6 0 2.395878 -1.261435 2.404870 23 6 0 -5.668770 -0.737678 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805265 3.579436 -0.398376 26 6 0 5.127240 -0.656747 1.224539 27 6 0 3.959577 -0.086120 -0.813458 28 6 0 6.326036 -0.253749 0.657978 29 6 0 5.153745 0.318107 -1.390298 30 6 0 6.345015 0.238215 -0.655519 31 6 0 7.579640 0.653817 -1.243927 32 1 0 -1.545339 -2.022943 1.050767 33 1 0 -0.293425 1.048734 1.149659 34 1 0 -1.717345 0.385035 1.985321 35 1 0 -0.124129 -2.144602 -1.658518 36 1 0 -1.791735 -2.677201 -1.356495 37 1 0 -0.434536 -3.527914 -0.590886 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027777 -2.526459 40 1 0 -5.988685 -1.203346 0.958386 41 1 0 -5.104450 -0.247458 -3.140510 42 1 0 -3.640787 2.041826 2.216529 43 1 0 3.077525 -1.238519 3.243618 44 1 0 -2.874531 4.321618 -1.181324 45 1 0 5.129660 -1.051931 2.235732 46 1 0 3.029800 -0.028390 -1.369662 47 1 0 7.251787 -0.321610 1.220395 48 1 0 5.173439 0.698088 -2.406826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998688 3.437481 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790865 7 N 5.881580 4.569560 6.350371 2.794802 1.350379 8 N 7.089617 4.594902 5.846268 4.737957 2.188973 9 N 9.349292 12.781288 15.664391 9.398595 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952136 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302824 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468092 5.732493 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599001 11.068319 5.074720 6.554345 25 C 7.021854 5.085918 6.193117 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452146 7.710974 27 C 4.964233 7.993889 10.970888 4.760771 6.592015 28 C 6.083332 9.967768 13.469716 7.361039 8.720211 29 C 6.283835 9.351900 12.177675 5.927714 7.744664 30 C 6.763165 10.262515 13.379632 7.139472 8.738380 31 C 8.188651 11.647217 14.626433 8.360955 9.972909 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263176 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170052 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893428 4.681416 7.093376 3.842265 5.910776 38 H 5.155366 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084876 6.591288 44 H 7.968121 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696699 12.641318 6.965184 7.982955 46 H 4.883531 7.354185 10.030884 3.813609 5.903863 47 H 6.790837 10.838764 14.473875 8.408003 9.645175 48 H 7.106843 9.817258 12.278598 6.077100 8.032498 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634641 12.740136 0.000000 10 C 3.179291 2.946703 4.380060 10.275985 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119680 11.709760 1.531703 14 C 3.005869 5.362143 6.863084 10.066801 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269164 12.831145 2.571201 17 C 5.436372 3.613945 4.437416 12.071055 2.543256 18 C 1.375043 5.963230 7.761823 6.860035 4.371307 19 C 6.824708 5.032820 4.720269 14.123170 3.861225 20 C 6.778790 4.599147 4.873439 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276192 3.504231 22 C 2.313607 6.414441 7.919996 7.772184 4.748265 23 C 7.356620 5.202485 4.986717 14.370198 4.327774 24 C 2.446590 6.672719 8.631295 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754723 4.038002 26 C 3.732185 7.880307 9.758241 4.832391 6.767386 27 C 2.822389 6.432206 8.561874 4.835151 5.497382 28 C 4.866613 8.728542 10.688966 3.509380 7.856292 29 C 4.206436 7.441873 9.605088 3.512157 6.788264 30 C 5.059975 8.535939 10.622196 2.592457 7.869070 31 C 6.455178 9.663374 11.766423 1.163035 9.183520 32 H 3.327502 4.929214 5.928087 10.926734 2.142094 33 H 2.953553 2.712289 4.211967 9.330943 2.162198 34 H 3.973510 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282493 7.045062 9.256719 2.813203 36 H 4.037640 5.454533 6.747544 11.012161 2.760224 37 H 3.260157 6.373504 7.828252 10.151662 3.496611 38 H 3.737460 1.954486 4.043847 9.561800 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850881 5.236983 14.979461 4.725561 41 H 7.516983 5.197802 5.490197 13.818168 4.710258 42 H 6.364525 3.226779 2.151805 12.886823 3.901786 43 H 3.356844 7.249097 8.657720 7.743192 5.761917 44 H 7.130101 2.102444 2.147869 11.945225 4.873143 45 H 4.091338 8.317788 10.046634 5.636958 7.075446 46 H 2.442580 5.653301 7.839097 5.658782 4.695875 47 H 5.834821 9.696367 11.598091 3.486759 8.845924 48 H 4.840882 7.556595 9.770893 3.491783 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514633 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466713 6.132155 26 C 6.151217 6.637892 8.276401 6.579992 4.721819 27 C 5.188901 5.691310 6.947881 5.362857 4.108235 28 C 7.339021 7.754976 9.366533 7.651553 5.968499 29 C 6.549916 6.958969 8.211049 6.628844 5.493887 30 C 7.514187 7.898428 9.341686 7.676713 6.294983 31 C 8.887421 9.217865 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472995 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235154 5.545710 43 H 4.950125 5.342574 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339372 6.839635 8.562705 6.878865 4.850324 46 H 4.528522 5.065631 6.081791 4.610920 3.695188 47 H 8.283087 8.673894 10.361679 8.623997 6.869061 48 H 7.013774 7.379123 8.447626 6.965336 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106000 6.802413 4.128210 4.726018 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078860 25 C 4.579969 4.102870 7.257718 5.179116 4.750255 26 C 9.090144 9.070489 2.508881 10.458047 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340705 8.603734 3.756219 10.622169 9.967675 30 C 10.389083 9.843685 4.267621 11.710036 11.220753 31 C 11.727426 11.051835 5.697013 13.031869 12.416594 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570086 5.448030 5.721977 34 H 2.914797 4.173433 4.657468 4.199275 5.170900 35 H 4.579858 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064409 3.955762 5.098711 43 H 7.547694 8.272068 2.218150 8.899716 9.537153 44 H 5.461507 4.629231 7.980418 5.938692 5.163161 45 H 9.233678 9.480850 2.741200 10.605513 10.828770 46 H 7.242451 6.469279 2.659850 8.498599 7.836127 47 H 11.216983 11.087232 4.657331 12.584794 12.469894 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638331 5.231829 7.962362 0.000000 26 C 8.910519 3.036308 11.050022 1.402751 9.138037 27 C 7.909283 3.766186 9.655549 1.402996 7.705302 28 C 9.945683 4.417375 12.136946 2.424393 9.959410 29 C 9.056400 4.950160 10.877013 2.424381 8.658292 30 C 10.014955 5.216379 12.062681 2.800119 9.744613 31 C 11.244024 6.622182 13.321774 4.229540 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760955 6.105836 4.568847 3.887185 34 H 2.649698 4.450335 5.155368 5.915377 4.131559 35 H 6.296464 4.862257 5.744744 4.853032 6.445235 36 H 5.965827 5.804168 4.341033 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380502 7.494788 38 H 3.677341 5.577222 5.089499 5.509243 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947129 5.903387 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883918 4.799567 8.189705 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431135 44 H 3.131292 8.473988 5.779871 8.548407 1.081036 45 H 9.104909 2.747010 11.315088 2.163252 9.557778 46 H 7.242814 4.021113 8.730737 2.146168 6.928765 47 H 10.834985 5.085873 13.139141 3.409993 10.907927 48 H 9.348589 5.891264 11.011170 3.410030 8.717554 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683122 4.819725 6.764279 6.054491 6.927084 34 H 6.965087 6.346857 8.177154 7.655793 8.485118 35 H 6.172730 4.650605 7.109578 5.830337 6.966609 36 H 7.656121 6.331365 8.708009 7.563909 8.671662 37 H 6.517110 5.586029 7.614798 6.830800 7.755657 38 H 6.852660 5.113919 7.689454 6.183318 7.402092 39 H 8.698084 6.868171 9.566558 7.931481 9.229650 40 H 11.132537 10.166393 12.354932 11.488468 12.522098 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227385 8.454260 10.345835 9.660446 10.545990 43 H 2.935381 4.308816 4.267098 5.311021 5.297216 44 H 9.726286 8.140548 10.438748 8.973572 10.097063 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238347 3.318473 0.000000 34 H 9.845517 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063132 2.488744 4.898481 4.857326 1.774752 38 H 8.563014 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472630 40 H 13.870785 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778098 6.575076 6.176300 5.531641 42 H 11.823676 4.719349 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580338 5.216322 5.924737 44 H 11.079096 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848548 5.916266 7.000646 6.630340 46 H 4.602419 5.546946 4.307087 5.827711 3.809076 47 H 2.670549 8.961737 7.668968 9.029384 8.124997 48 H 2.672845 8.031247 6.531320 8.177521 6.058471 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239775 4.198415 43 H 6.851317 5.681490 6.554665 8.256403 9.349850 44 H 7.084250 8.241198 3.660988 4.503365 6.693395 45 H 7.965633 6.714204 7.399038 9.219554 11.192503 46 H 5.501234 4.985458 4.180633 5.836432 9.387939 47 H 9.694043 8.522951 8.729785 10.630682 13.272385 48 H 7.810852 7.253007 6.257825 7.893429 11.812413 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425163 7.546609 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588277 9.300132 2.293884 10.228312 0.000000 46 H 8.327660 7.851324 4.769595 7.336155 4.296035 47 H 13.103419 11.190455 4.728489 11.396059 2.463270 48 H 10.347335 10.043487 6.330151 8.910760 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837287007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293678160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3583. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000131 -0.000000552 -0.000000361 2 9 0.000000105 -0.000000034 0.000000185 3 9 -0.000000235 0.000000865 0.000000491 4 8 -0.000000109 0.000000305 0.000000146 5 7 0.000000177 0.000000078 0.000000625 6 7 -0.000000164 -0.000000257 -0.000000374 7 7 0.000000255 0.000000197 0.000000718 8 7 0.000000359 0.000000166 0.000001117 9 7 -0.000000120 -0.000000479 -0.000000602 10 6 -0.000000069 0.000000167 0.000000102 11 6 -0.000000073 -0.000000051 -0.000000216 12 6 0.000000151 -0.000000100 0.000000269 13 6 -0.000000091 0.000000331 0.000000219 14 6 -0.000000314 0.000000266 -0.000000395 15 6 0.000000029 -0.000000177 -0.000000346 16 6 0.000000064 0.000000263 0.000000175 17 6 -0.000000149 0.000000615 0.000000333 18 6 -0.000000044 -0.000000452 -0.000000418 19 6 -0.000000083 0.000000407 0.000000335 20 6 -0.000000190 0.000000813 0.000000365 21 6 0.000000374 -0.000000003 0.000000752 22 6 0.000000110 -0.000000707 -0.000000360 23 6 -0.000000149 0.000000703 0.000000434 24 6 0.000000094 -0.000000456 -0.000000436 25 6 0.000000319 0.000000274 0.000000896 26 6 0.000000215 -0.000000676 -0.000000599 27 6 -0.000000042 -0.000000145 -0.000000472 28 6 0.000000046 -0.000000624 -0.000000865 29 6 0.000000132 -0.000000182 -0.000000344 30 6 0.000000022 -0.000000458 -0.000000534 31 6 -0.000000265 -0.000000462 -0.000000452 32 1 -0.000000070 -0.000000090 -0.000000217 33 1 0.000000222 -0.000000193 0.000000237 34 1 0.000000241 -0.000000224 0.000000242 35 1 -0.000000343 0.000000305 -0.000000375 36 1 -0.000000343 0.000000396 -0.000000330 37 1 -0.000000349 0.000000136 -0.000000627 38 1 0.000000012 0.000000313 0.000000322 39 1 -0.000000245 0.000000701 0.000000274 40 1 -0.000000004 0.000000330 0.000000359 41 1 -0.000000310 0.000001030 0.000000445 42 1 0.000000415 -0.000000100 0.000000712 43 1 0.000000226 -0.000000892 -0.000000514 44 1 0.000000265 0.000000479 0.000001098 45 1 0.000000114 -0.000000924 -0.000000674 46 1 -0.000000165 0.000000005 -0.000000285 47 1 0.000000035 -0.000000907 -0.000000754 48 1 -0.000000187 -0.000000001 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000044 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 5.91D-12 DEPred=-6.18D-12 R=-9.57D-01 Trust test=-9.57D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.99832111D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 -0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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2.11055 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 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-0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.760335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621712 2 9 0 -3.554164 -0.958755 1.771973 3 9 0 -6.963783 -0.889624 -1.441925 4 8 0 -0.771347 0.245907 -1.229455 5 7 0 -2.101965 1.983032 0.745689 6 7 0 1.547137 -1.082995 0.259978 7 7 0 -1.827005 2.687793 -0.372895 8 7 0 -3.686369 3.488530 0.624259 9 7 0 8.584632 0.992339 -1.721463 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290954 12 6 0 -1.349057 0.787617 1.042874 13 6 0 -2.971508 -0.419825 -0.464532 14 6 0 -0.803574 -2.548630 -0.906775 15 6 0 0.480110 -1.430930 0.907704 16 6 0 -3.931949 -0.771244 0.483802 17 6 0 -3.423573 -0.236804 -1.772291 18 6 0 2.643292 -0.980272 1.083772 19 6 0 -5.275576 -0.934678 0.187760 20 6 0 -4.761710 -0.391421 -2.121646 21 6 0 -3.218924 2.462680 1.314797 22 6 0 2.395881 -1.261427 2.404874 23 6 0 -5.668769 -0.737687 -1.129731 24 6 0 3.928008 -0.574166 0.501538 25 6 0 -2.805265 3.579432 -0.398402 26 6 0 5.127250 -0.656814 1.224516 27 6 0 3.959567 -0.086053 -0.813433 28 6 0 6.326046 -0.253813 0.657956 29 6 0 5.153735 0.318177 -1.390270 30 6 0 6.345014 0.238221 -0.655514 31 6 0 7.579638 0.653827 -1.243920 32 1 0 -1.545339 -2.022937 1.050779 33 1 0 -0.293424 1.048742 1.149650 34 1 0 -1.717342 0.385049 1.985318 35 1 0 -0.124132 -2.144612 -1.658506 36 1 0 -1.791737 -2.677210 -1.356478 37 1 0 -0.434537 -3.527918 -0.590866 38 1 0 -0.965735 1.199976 -1.302749 39 1 0 -2.690567 0.027758 -2.526460 40 1 0 -5.988685 -1.203337 0.958394 41 1 0 -5.104449 -0.247483 -3.140510 42 1 0 -3.640790 2.041837 2.216511 43 1 0 3.077530 -1.238502 3.243620 44 1 0 -2.874532 4.321608 -1.181355 45 1 0 5.129677 -1.052056 2.235686 46 1 0 3.029782 -0.028275 -1.369619 47 1 0 7.251805 -0.321726 1.220354 48 1 0 5.173420 0.698211 -2.406779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561881 4.266598 6.299273 0.000000 5 N 4.998691 3.437478 6.055996 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790865 7 N 5.881582 4.569557 6.350373 2.794802 1.350379 8 N 7.089621 4.594896 5.846263 4.737954 2.188973 9 N 9.349289 12.781285 15.664391 9.398594 11.012342 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595802 2.905839 6.364944 2.406382 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952135 4.155616 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604725 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875438 3.468085 5.732489 4.168685 1.342215 22 C 1.714180 5.991261 10.126174 5.050914 5.788785 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599001 11.068319 5.074721 6.554346 25 C 7.021857 5.085914 6.193115 3.992475 2.086161 26 C 4.709569 8.703897 12.383747 6.452156 7.711006 27 C 4.964231 7.993878 10.970884 4.760758 6.591976 28 C 6.083331 9.967775 13.469718 7.361047 8.720238 29 C 6.283832 9.351890 12.177672 5.927704 7.744627 30 C 6.763163 10.262513 13.379632 7.139471 8.738375 31 C 8.188648 11.647214 14.626433 8.360954 9.972902 32 H 2.800027 2.384949 6.071038 3.308502 4.055946 33 H 3.263180 3.879402 7.413988 2.555991 2.075308 34 H 3.271471 2.285878 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957207 2.513474 5.170051 36 H 4.824477 3.980760 5.472917 3.098701 5.121837 37 H 3.893427 4.681419 7.093374 3.842264 5.910776 38 H 5.155368 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609745 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393760 42 H 5.761697 3.034579 5.746294 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084876 6.591291 44 H 7.968124 6.088208 6.629239 4.586615 3.127186 45 H 4.444326 8.696714 12.641320 6.965198 7.983013 46 H 4.883528 7.354165 10.030877 3.813581 5.903788 47 H 6.790837 10.838776 14.473879 8.408016 9.645218 48 H 7.106840 9.817242 12.278594 6.077082 8.032438 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634631 12.740127 0.000000 10 C 3.179291 2.946703 4.380057 10.275984 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535543 2.417334 3.596274 10.313179 1.549554 13 C 4.624161 3.312941 4.119676 11.709759 1.531702 14 C 3.005868 5.362142 6.863080 10.066807 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269158 12.831143 2.571201 17 C 5.436370 3.613947 4.437413 12.071055 2.543256 18 C 1.375043 5.963232 7.761826 6.860033 4.371308 19 C 6.824708 5.032820 4.720263 14.123169 3.861224 20 C 6.778788 4.599150 4.873435 13.423851 3.838359 21 C 6.033224 2.199185 1.322011 12.276184 3.504229 22 C 2.313608 6.414445 7.920002 7.772179 4.748266 23 C 7.356619 5.202487 4.986712 14.370198 4.327774 24 C 2.446590 6.672719 8.631297 5.392571 5.466034 25 C 6.412105 1.323881 1.352939 11.754713 4.038000 26 C 3.732180 7.880341 9.758281 4.832390 6.767395 27 C 2.822396 6.432162 8.561830 4.835150 5.497370 28 C 4.866610 8.728570 10.688999 3.509380 7.856300 29 C 4.206442 7.441831 9.605045 3.512156 6.788254 30 C 5.059976 8.535934 10.622192 2.592457 7.869069 31 C 6.455178 9.663365 11.766416 1.163035 9.183519 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953554 2.712287 4.211968 9.330935 2.162197 34 H 3.973510 3.297852 3.919329 10.965387 2.202718 35 H 2.756946 5.282491 7.045057 9.256727 2.813202 36 H 4.037640 5.454534 6.747540 11.012168 2.760225 37 H 3.260156 6.373504 7.828249 10.151669 3.496611 38 H 3.737460 1.954486 4.043845 9.561796 1.929022 39 H 5.191931 3.529783 4.784935 11.344979 2.702396 40 H 7.569074 5.850881 5.236976 14.979459 4.725561 41 H 7.516981 5.197805 5.490194 13.818169 4.710258 42 H 6.364525 3.226778 2.151805 12.886816 3.901783 43 H 3.356844 7.249099 8.657725 7.743183 5.761918 44 H 7.130101 2.102444 2.147869 11.945216 4.873142 45 H 4.091328 8.317847 10.046704 5.636958 7.075461 46 H 2.442593 5.653217 7.839014 5.658782 4.695851 47 H 5.834817 9.696413 11.598147 3.486759 8.845936 48 H 4.840890 7.556525 9.770820 3.491781 7.107889 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599729 4.883344 18 C 3.663321 4.366459 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801095 2.439602 4.668651 6.142818 21 C 4.798989 2.525110 3.396477 5.990203 5.385979 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003256 6.466711 6.132154 26 C 6.151212 6.637916 8.276408 6.579973 4.721815 27 C 5.188907 5.691280 6.947873 5.362883 4.108239 28 C 7.339017 7.754995 9.366538 7.651539 5.968496 29 C 6.549922 6.958942 8.211042 6.628868 5.493890 30 C 7.514188 7.898423 9.341685 7.676717 6.294983 31 C 8.887422 9.217859 10.634230 8.980404 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728034 39 H 3.724198 3.888082 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608803 5.716214 3.426368 5.364921 6.998277 42 H 4.959780 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342576 7.142232 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339360 6.839678 8.562715 6.878827 4.850315 46 H 4.528534 5.065574 6.081774 4.610969 3.695195 47 H 8.283081 8.673925 10.361688 8.623973 6.869057 48 H 7.013784 7.379079 8.447614 6.965375 6.127496 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414268 4.105997 6.802416 4.128205 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513366 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215985 9.078859 25 C 4.579965 4.102869 7.257721 5.179113 4.750254 26 C 9.090150 9.070493 2.508880 10.458052 10.443120 27 C 8.026726 7.446670 2.476205 9.327937 8.824134 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340698 8.603729 3.756219 10.622163 9.967672 30 C 10.389082 9.843685 4.267620 11.710035 11.220753 31 C 11.727424 11.051835 5.697012 13.031868 12.416594 32 H 2.753925 3.832461 4.316581 3.980424 4.803245 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914798 4.173434 4.657469 4.199276 5.170902 35 H 4.579857 3.813003 4.066253 5.604464 4.979488 36 H 3.405854 2.965024 5.338906 4.190253 3.825056 37 H 4.581054 4.600167 4.332199 5.546784 5.559256 38 H 3.984457 2.885442 4.845002 5.035185 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316697 4.598905 7.064413 3.955755 5.098706 43 H 7.547696 8.272068 2.218150 8.899717 9.537154 44 H 5.461504 4.629230 7.980421 5.938689 5.163160 45 H 9.233689 9.480854 2.741198 10.605521 10.828772 46 H 7.242435 6.469267 2.659850 8.498586 7.836119 47 H 11.216993 11.087238 4.657330 12.584802 12.469898 48 H 9.665532 8.670935 4.626316 10.889421 9.998770 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807846 2.538194 9.735806 0.000000 25 C 2.086456 7.638336 5.231827 7.962363 0.000000 26 C 8.910556 3.036310 11.050025 1.402751 9.138076 27 C 7.909243 3.766181 9.655544 1.402996 7.705256 28 C 9.945713 4.417375 12.136950 2.424392 9.959442 29 C 9.056362 4.950155 10.877009 2.424381 8.658248 30 C 10.014951 5.216375 12.062680 2.800118 9.744608 31 C 11.244017 6.622178 13.321773 4.229538 10.822212 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253467 3.760961 6.105837 4.568847 3.887184 34 H 2.649698 4.450338 5.155370 5.915376 4.131559 35 H 6.296460 4.862257 5.744741 4.853033 6.445231 36 H 5.965823 5.804168 4.341030 6.371068 6.410204 37 H 6.875437 4.703478 5.955918 5.380501 7.494786 38 H 3.677339 5.577225 5.089499 5.509243 3.140624 39 H 4.578566 7.200834 3.377344 7.303192 4.142001 40 H 4.608501 8.508620 2.163202 9.947129 5.903384 41 H 5.545263 9.382660 2.145225 9.744563 5.239340 42 H 1.080819 6.883925 4.799561 8.189707 3.146438 43 H 7.554101 1.081048 9.791566 2.946807 8.431138 44 H 3.131292 8.473993 5.779869 8.548408 1.081036 45 H 9.104973 2.747017 11.315091 2.163251 9.557845 46 H 7.242739 4.021106 8.730727 2.146168 6.928678 47 H 10.835035 5.085875 13.139146 3.409992 10.907981 48 H 9.348525 5.891258 11.011164 3.410030 8.717478 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412167 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719900 2.452028 2.453383 1.429422 32 H 6.813217 6.126238 8.077302 7.504474 8.383432 33 H 5.683153 4.819687 6.764302 6.054457 6.927078 34 H 6.965108 6.346829 8.177171 7.655767 8.485113 35 H 6.172712 4.650635 7.109565 5.830365 6.966616 36 H 7.656103 6.331389 8.707997 7.563932 8.671667 37 H 6.517079 5.586064 7.614775 6.830833 7.755662 38 H 6.852679 5.113893 7.689469 6.183295 7.402090 39 H 8.698087 6.868165 9.566561 7.931477 9.229650 40 H 11.132543 10.166386 12.354936 11.488461 12.522097 41 H 11.131427 9.359366 12.045107 10.421787 11.726095 42 H 9.227420 8.454223 10.345864 9.660411 10.545986 43 H 2.935386 4.308805 4.267098 5.311009 5.297208 44 H 9.726325 8.140500 10.438782 8.973526 10.097058 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152123 3.401724 47 H 2.150822 3.876940 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238340 3.318475 0.000000 34 H 9.845510 2.588695 1.779431 0.000000 35 H 8.206779 3.061839 4.255808 4.713274 0.000000 36 H 9.946414 2.506726 4.733745 4.533273 1.776454 37 H 9.063138 2.488745 4.898482 4.857327 1.774752 38 H 8.563010 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472625 40 H 13.870783 4.519247 6.127351 4.671393 6.490543 41 H 12.856729 5.778097 6.575076 6.176302 5.531636 42 H 11.823669 4.719346 3.650930 2.549127 6.701417 43 H 6.632338 5.176370 4.580341 5.216324 5.924737 44 H 11.079088 6.855831 4.775705 5.182992 7.043037 45 H 4.584758 6.848536 5.916320 7.000687 6.630303 46 H 4.602418 5.546957 4.307015 5.827661 3.809135 47 H 2.670548 8.961731 7.669006 9.029413 8.124974 48 H 2.672844 8.031257 6.531266 8.177481 6.058516 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081169 4.634548 2.417976 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478884 6.250602 4.754099 2.505922 4.300761 42 H 6.201181 7.013102 4.499982 5.239772 4.198407 43 H 6.851317 5.681489 6.554666 8.256402 9.349852 44 H 7.084248 8.241196 3.660987 4.503365 6.693392 45 H 7.965597 6.714146 7.399069 9.219557 11.192512 46 H 5.501280 4.985526 4.180577 5.836421 9.387926 47 H 9.694020 8.522912 8.729811 10.630687 13.272393 48 H 7.810891 7.253061 6.257785 7.893422 11.812403 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425163 7.546615 0.000000 44 H 5.448615 4.162932 9.269426 0.000000 45 H 11.588276 9.300195 2.293905 10.228382 0.000000 46 H 8.327654 7.851256 4.769582 7.336064 4.296034 47 H 13.103422 11.190504 4.728494 11.396116 2.463272 48 H 10.347333 10.043428 6.330137 8.910679 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8840310561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8296701243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000086 -0.000000623 -0.000000398 2 9 0.000000085 -0.000000047 0.000000157 3 9 -0.000000152 0.000000882 0.000000524 4 8 -0.000000033 0.000000259 0.000000120 5 7 0.000000279 -0.000000055 0.000000629 6 7 0.000000007 -0.000000120 -0.000000299 7 7 0.000000205 0.000000266 0.000000585 8 7 0.000000419 0.000000145 0.000000949 9 7 0.000000018 -0.000000371 -0.000000628 10 6 0.000000046 0.000000089 0.000000105 11 6 -0.000000163 0.000000110 -0.000000215 12 6 0.000000223 -0.000000121 0.000000312 13 6 -0.000000036 0.000000360 0.000000192 14 6 -0.000000255 0.000000182 -0.000000409 15 6 -0.000000014 -0.000000279 -0.000000286 16 6 -0.000000119 0.000000212 0.000000311 17 6 -0.000000224 0.000000635 0.000000237 18 6 0.000000063 -0.000000467 -0.000000498 19 6 -0.000000019 0.000000419 0.000000342 20 6 -0.000000267 0.000000800 0.000000430 21 6 0.000000306 0.000000106 0.000000813 22 6 0.000000161 -0.000000647 -0.000000486 23 6 -0.000000176 0.000000693 0.000000353 24 6 -0.000000015 -0.000000438 -0.000000478 25 6 0.000000210 0.000000403 0.000001040 26 6 -0.000000077 -0.000000719 -0.000000570 27 6 -0.000000146 -0.000000274 -0.000000316 28 6 0.000000045 -0.000000748 -0.000000403 29 6 -0.000000268 -0.000000212 -0.000000483 30 6 -0.000000009 -0.000000386 -0.000000595 31 6 0.000000073 -0.000000470 -0.000000690 32 1 -0.000000066 -0.000000054 -0.000000235 33 1 0.000000222 -0.000000216 0.000000243 34 1 0.000000225 -0.000000262 0.000000255 35 1 -0.000000333 0.000000319 -0.000000383 36 1 -0.000000359 0.000000412 -0.000000320 37 1 -0.000000363 0.000000146 -0.000000604 38 1 -0.000000040 0.000000333 0.000000353 39 1 -0.000000204 0.000000704 0.000000271 40 1 -0.000000002 0.000000330 0.000000337 41 1 -0.000000306 0.000001032 0.000000456 42 1 0.000000399 -0.000000124 0.000000756 43 1 0.000000191 -0.000000902 -0.000000521 44 1 0.000000300 0.000000442 0.000001112 45 1 0.000000139 -0.000000837 -0.000000696 46 1 -0.000000081 -0.000000043 -0.000000264 47 1 0.000000164 -0.000000852 -0.000000717 48 1 -0.000000138 -0.000000014 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000048 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.59D-11 DEPred=-1.76D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.77026754D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 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1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.311763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671848 2.621702 2 9 0 -3.554164 -0.958771 1.771966 3 9 0 -6.963784 -0.889610 -1.441930 4 8 0 -0.771347 0.245915 -1.229453 5 7 0 -2.101965 1.983027 0.745704 6 7 0 1.547137 -1.082996 0.259974 7 7 0 -1.827006 2.687795 -0.372876 8 7 0 -3.686364 3.488530 0.624290 9 7 0 8.584634 0.992329 -1.721470 10 6 0 -1.491788 -0.228673 -0.118119 11 6 0 -0.879069 -1.600218 0.290943 12 6 0 -1.349057 0.787609 1.042880 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803573 -2.548625 -0.906792 15 6 0 0.480109 -1.430936 0.907695 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423574 -0.236789 -1.772292 18 6 0 2.643291 -0.980274 1.083770 19 6 0 -5.275577 -0.934679 0.187754 20 6 0 -4.761711 -0.391402 -2.121647 21 6 0 -3.218920 2.462674 1.314819 22 6 0 2.395877 -1.261438 2.404869 23 6 0 -5.668770 -0.737676 -1.129735 24 6 0 3.928007 -0.574166 0.501537 25 6 0 -2.805263 3.579437 -0.398373 26 6 0 5.127238 -0.656737 1.224543 27 6 0 3.959578 -0.086129 -0.813461 28 6 0 6.326034 -0.253739 0.657982 29 6 0 5.153746 0.318098 -1.390301 30 6 0 6.345014 0.238216 -0.655519 31 6 0 7.579639 0.653818 -1.243927 32 1 0 -1.545340 -2.022944 1.050765 33 1 0 -0.293424 1.048732 1.149658 34 1 0 -1.717343 0.385033 1.985321 35 1 0 -0.124129 -2.144602 -1.658519 36 1 0 -1.791736 -2.677200 -1.356498 37 1 0 -0.434538 -3.527915 -0.590888 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690568 0.027779 -2.526459 40 1 0 -5.988685 -1.203345 0.958386 41 1 0 -5.104451 -0.247455 -3.140510 42 1 0 -3.640784 2.041825 2.216532 43 1 0 3.077525 -1.238524 3.243617 44 1 0 -2.874531 4.321619 -1.181321 45 1 0 5.129657 -1.051913 2.235738 46 1 0 3.029802 -0.028406 -1.369668 47 1 0 7.251784 -0.321592 1.220402 48 1 0 5.173440 0.698072 -2.406832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561880 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947770 0.000000 6 N 2.562566 5.322108 8.681570 3.059373 4.790864 7 N 5.881581 4.569559 6.350370 2.794802 1.350379 8 N 7.089617 4.594901 5.846268 4.737957 2.188973 9 N 9.349292 12.781287 15.664391 9.398595 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595799 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952135 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152742 7.824661 2.990882 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235586 9.933946 4.302824 5.604721 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875434 3.468092 5.732494 4.168687 1.342215 22 C 1.714180 5.991258 10.126173 5.050913 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599000 11.068319 5.074720 6.554343 25 C 7.021855 5.085917 6.193116 3.992477 2.086161 26 C 4.709569 8.703886 12.383744 6.452145 7.710967 27 C 4.964234 7.993889 10.970889 4.760772 6.592018 28 C 6.083332 9.967765 13.469715 7.361037 8.720205 29 C 6.283836 9.351900 12.177675 5.927715 7.744666 30 C 6.763166 10.262514 13.379632 7.139471 8.738378 31 C 8.188651 11.647216 14.626433 8.360954 9.972907 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263177 3.879403 7.413987 2.555992 2.075309 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957212 2.513476 5.170053 36 H 4.824477 3.980759 5.472921 3.098699 5.121837 37 H 3.893427 4.681416 7.093376 3.842265 5.910776 38 H 5.155367 4.562238 6.353138 0.976425 2.469878 39 H 6.418761 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034587 5.746302 4.830505 2.129497 43 H 2.451893 6.798773 11.086206 6.084877 6.591287 44 H 7.968122 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696696 12.641317 6.965181 7.982945 46 H 4.883532 7.354186 10.030885 3.813613 5.903871 47 H 6.790837 10.838761 14.473874 8.408001 9.645166 48 H 7.106843 9.817259 12.278599 6.077101 8.032504 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958528 2.256708 0.000000 9 N 7.599963 10.634639 12.740133 0.000000 10 C 3.179291 2.946703 4.380060 10.275985 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535541 2.417335 3.596275 10.313184 1.549554 13 C 4.624162 3.312940 4.119680 11.709760 1.531703 14 C 3.005870 5.362143 6.863085 10.066801 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831144 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543257 18 C 1.375043 5.963230 7.761821 6.860035 4.371307 19 C 6.824708 5.032819 4.720268 14.123170 3.861225 20 C 6.778790 4.599147 4.873440 13.423851 3.838359 21 C 6.033222 2.199185 1.322011 12.276190 3.504232 22 C 2.313607 6.414441 7.919995 7.772184 4.748264 23 C 7.356620 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672718 8.631293 5.392572 5.466033 25 C 6.412105 1.323881 1.352939 11.754721 4.038002 26 C 3.732185 7.880301 9.758233 4.832391 6.767384 27 C 2.822388 6.432210 8.561878 4.835151 5.497383 28 C 4.866614 8.728536 10.688958 3.509380 7.856291 29 C 4.206435 7.441876 9.605091 3.512157 6.788265 30 C 5.059975 8.535938 10.622194 2.592457 7.869070 31 C 6.455177 9.663372 11.766421 1.163035 9.183519 32 H 3.327502 4.929214 5.928086 10.926734 2.142093 33 H 2.953551 2.712289 4.211967 9.330941 2.162198 34 H 3.973508 3.297852 3.919329 10.965392 2.202718 35 H 2.756947 5.282493 7.045063 9.256719 2.813203 36 H 4.037641 5.454533 6.747545 11.012161 2.760224 37 H 3.260159 6.373504 7.828252 10.151664 3.496611 38 H 3.737460 1.954486 4.043848 9.561799 1.929021 39 H 5.191934 3.529780 4.784938 11.344978 2.702396 40 H 7.569074 5.850881 5.236983 14.979460 4.725561 41 H 7.516984 5.197802 5.490198 13.818168 4.710258 42 H 6.364523 3.226779 2.151805 12.886820 3.901786 43 H 3.356844 7.249098 8.657719 7.743193 5.761917 44 H 7.130101 2.102444 2.147869 11.945224 4.873144 45 H 4.091339 8.317779 10.046622 5.636957 7.075444 46 H 2.442578 5.653311 7.839107 5.658782 4.695877 47 H 5.834822 9.696359 11.598080 3.486759 8.845921 48 H 4.840881 7.556602 9.770901 3.491783 7.107907 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857401 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883346 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919869 5.476759 6.968531 5.316929 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637886 8.276400 6.579996 4.721819 27 C 5.188900 5.691312 6.947882 5.362854 4.108234 28 C 7.339021 7.754971 9.366532 7.651556 5.968499 29 C 6.549915 6.958970 8.211049 6.628841 5.493887 30 C 7.514187 7.898426 9.341685 7.676713 6.294983 31 C 8.887421 9.217863 10.634231 8.980398 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896372 40 H 5.168284 5.049473 3.426655 5.672218 6.472995 41 H 5.608805 5.716213 3.426368 5.364925 6.998279 42 H 4.959782 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839627 8.562704 6.878871 4.850325 46 H 4.528520 5.065637 6.081792 4.610913 3.695187 47 H 8.283088 8.673887 10.361678 8.624002 6.869062 48 H 7.013772 7.379127 8.447627 6.965332 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802411 4.128210 4.726019 22 C 6.631153 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215985 9.078860 25 C 4.579968 4.102870 7.257717 5.179115 4.750255 26 C 9.090142 9.070489 2.508881 10.458046 10.443117 27 C 8.026735 7.446677 2.476205 9.327945 8.824139 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340706 8.603734 3.756219 10.622169 9.967675 30 C 10.389082 9.843685 4.267622 11.710035 11.220753 31 C 11.727425 11.051835 5.697013 13.031869 12.416594 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570084 5.448030 5.721977 34 H 2.914797 4.173433 4.657466 4.199275 5.170901 35 H 4.579859 3.813008 4.066254 5.604467 4.979494 36 H 3.405855 2.965027 5.338907 4.190255 3.825060 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519201 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854890 3.402778 1.084561 42 H 3.316705 4.598911 7.064407 3.955763 5.098712 43 H 7.547693 8.272068 2.218150 8.899715 9.537153 44 H 5.461506 4.629231 7.980417 5.938691 5.163161 45 H 9.233676 9.480849 2.741200 10.605511 10.828769 46 H 7.242453 6.469281 2.659850 8.498600 7.836129 47 H 11.216981 11.087231 4.657331 12.584792 12.469893 48 H 9.665545 8.670944 4.626316 10.889431 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807842 2.538196 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962361 0.000000 26 C 8.910512 3.036307 11.050021 1.402751 9.138030 27 C 7.909286 3.766187 9.655550 1.402996 7.705307 28 C 9.945676 4.417375 12.136946 2.424393 9.959403 29 C 9.056402 4.950161 10.877013 2.424381 8.658296 30 C 10.014953 5.216380 12.062681 2.800119 9.744612 31 C 11.244021 6.622183 13.321773 4.229540 10.822218 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760955 6.105836 4.568844 3.887185 34 H 2.649698 4.450334 5.155369 5.915374 4.131559 35 H 6.296464 4.862257 5.744745 4.853032 6.445236 36 H 5.965827 5.804168 4.341033 6.371068 6.410207 37 H 6.875439 4.703481 5.955920 5.380504 7.494788 38 H 3.677341 5.577223 5.089498 5.509242 3.140626 39 H 4.578568 7.200834 3.377344 7.303193 4.142002 40 H 4.608507 8.508618 2.163202 9.947128 5.903386 41 H 5.545267 9.382661 2.145224 9.744565 5.239340 42 H 1.080819 6.883916 4.799568 8.189702 3.146438 43 H 7.554094 1.081048 9.791564 2.946811 8.431135 44 H 3.131292 8.473988 5.779870 8.548406 1.081036 45 H 9.104897 2.747009 11.315087 2.163252 9.557767 46 H 7.242822 4.021114 8.730738 2.146167 6.928776 47 H 10.834975 5.085873 13.139140 3.409993 10.907917 48 H 9.348595 5.891265 11.011171 3.410030 8.717562 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683116 4.819727 6.764273 6.054493 6.927081 34 H 6.965081 6.346858 8.177149 7.655793 8.485116 35 H 6.172734 4.650602 7.109581 5.830335 6.966610 36 H 7.656124 6.331362 8.708012 7.563906 8.671662 37 H 6.517116 5.586026 7.614804 6.830798 7.755659 38 H 6.852657 5.113922 7.689450 6.183320 7.402092 39 H 8.698084 6.868172 9.566557 7.931482 9.229650 40 H 11.132536 10.166394 12.354930 11.488468 12.522097 41 H 11.131426 9.359370 12.045105 10.421789 11.726095 42 H 9.227377 8.454263 10.345828 9.660448 10.545987 43 H 2.935380 4.308818 4.267098 5.311023 5.297217 44 H 9.726279 8.140553 10.438741 8.973577 10.097061 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238345 3.318473 0.000000 34 H 9.845515 2.588693 1.779431 0.000000 35 H 8.206771 3.061839 4.255808 4.713274 0.000000 36 H 9.946407 2.506726 4.733743 4.533272 1.776454 37 H 9.063133 2.488743 4.898481 4.857325 1.774752 38 H 8.563013 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279432 4.505828 4.629358 3.472631 40 H 13.870784 4.519247 6.127351 4.671392 6.490545 41 H 12.856728 5.778098 6.575076 6.176300 5.531642 42 H 11.823673 4.719349 3.650928 2.549126 6.701422 43 H 6.632348 5.176368 4.580338 5.216321 5.924737 44 H 11.079095 6.855832 4.775705 5.182992 7.043042 45 H 4.584758 6.848550 5.916256 7.000638 6.630346 46 H 4.602419 5.546945 4.307094 5.827715 3.809068 47 H 2.670549 8.961738 7.668960 9.029377 8.125001 48 H 2.672845 8.031246 6.531324 8.177524 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014511 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499984 5.239777 4.198416 43 H 6.851317 5.681489 6.554666 8.256403 9.349849 44 H 7.084250 8.241199 3.660989 4.503366 6.693394 45 H 7.965639 6.714214 7.399033 9.219554 11.192502 46 H 5.501228 4.985450 4.180639 5.836433 9.387940 47 H 9.694047 8.522958 8.729781 10.630681 13.272383 48 H 7.810848 7.253002 6.257829 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425163 7.546607 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588277 9.300120 2.293881 10.228302 0.000000 46 H 8.327661 7.851331 4.769597 7.336166 4.296035 47 H 13.103419 11.190445 4.728488 11.396049 2.463270 48 H 10.347336 10.043492 6.330153 8.910769 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837482085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293873292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3592 834. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000113 -0.000000541 -0.000000322 2 9 0.000000108 -0.000000036 0.000000196 3 9 -0.000000226 0.000000864 0.000000487 4 8 -0.000000124 0.000000299 0.000000125 5 7 0.000000271 0.000000028 0.000000619 6 7 -0.000000035 -0.000000264 -0.000000331 7 7 0.000000252 0.000000207 0.000000726 8 7 0.000000426 0.000000214 0.000001049 9 7 -0.000000150 -0.000000503 -0.000000601 10 6 -0.000000052 0.000000188 0.000000112 11 6 -0.000000049 -0.000000102 -0.000000204 12 6 0.000000168 -0.000000083 0.000000260 13 6 -0.000000064 0.000000318 0.000000258 14 6 -0.000000347 0.000000278 -0.000000370 15 6 -0.000000048 -0.000000164 -0.000000341 16 6 0.000000048 0.000000254 0.000000184 17 6 -0.000000164 0.000000616 0.000000292 18 6 -0.000000013 -0.000000416 -0.000000382 19 6 -0.000000093 0.000000413 0.000000303 20 6 -0.000000202 0.000000811 0.000000362 21 6 0.000000308 0.000000041 0.000000712 22 6 0.000000117 -0.000000696 -0.000000509 23 6 -0.000000147 0.000000706 0.000000465 24 6 -0.000000008 -0.000000469 -0.000000461 25 6 0.000000242 0.000000245 0.000000957 26 6 0.000000152 -0.000000673 -0.000000652 27 6 -0.000000021 -0.000000152 -0.000000382 28 6 0.000000048 -0.000000681 -0.000000755 29 6 -0.000000056 -0.000000188 -0.000000395 30 6 -0.000000120 -0.000000528 -0.000000462 31 6 0.000000026 -0.000000332 -0.000000561 32 1 -0.000000075 -0.000000099 -0.000000212 33 1 0.000000202 -0.000000192 0.000000234 34 1 0.000000229 -0.000000221 0.000000257 35 1 -0.000000322 0.000000320 -0.000000400 36 1 -0.000000353 0.000000393 -0.000000341 37 1 -0.000000342 0.000000126 -0.000000630 38 1 0.000000011 0.000000328 0.000000311 39 1 -0.000000232 0.000000710 0.000000267 40 1 0.000000003 0.000000329 0.000000363 41 1 -0.000000303 0.000001032 0.000000445 42 1 0.000000405 -0.000000129 0.000000752 43 1 0.000000232 -0.000000899 -0.000000505 44 1 0.000000272 0.000000463 0.000001112 45 1 0.000000132 -0.000000925 -0.000000644 46 1 -0.000000135 0.000000001 -0.000000302 47 1 0.000000068 -0.000000889 -0.000000749 48 1 -0.000000153 0.000000001 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000416 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 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.55D-11 DEPred=-2.31D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.86933413D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 -0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00000 -0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 -0.00000 -0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99197 0.00000 0.00000 -0.00000 -0.00000 -2.99197 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 -0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 -0.00000 -0.00000 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-0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95725 0.00000 0.00000 0.00005 0.00005 -2.95720 D90 0.18734 0.00000 0.00000 0.00005 0.00005 0.18739 D91 0.20193 0.00000 0.00000 0.00005 0.00005 0.20198 D92 -2.93667 0.00000 0.00000 0.00005 0.00005 -2.93662 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.221178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671834 2.621709 2 9 0 -3.554165 -0.958760 1.771972 3 9 0 -6.963783 -0.889621 -1.441927 4 8 0 -0.771347 0.245910 -1.229454 5 7 0 -2.101966 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687794 -0.372889 8 7 0 -3.686369 3.488529 0.624268 9 7 0 8.584633 0.992334 -1.721466 10 6 0 -1.491788 -0.228673 -0.118117 11 6 0 -0.879069 -1.600216 0.290951 12 6 0 -1.349058 0.787615 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803574 -2.548628 -0.906780 15 6 0 0.480110 -1.430931 0.907701 16 6 0 -3.931949 -0.771246 0.483801 17 6 0 -3.423573 -0.236800 -1.772292 18 6 0 2.643292 -0.980272 1.083772 19 6 0 -5.275576 -0.934679 0.187758 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218924 2.462678 1.314803 22 6 0 2.395880 -1.261428 2.404873 23 6 0 -5.668769 -0.737684 -1.129732 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398394 26 6 0 5.127247 -0.656793 1.224524 27 6 0 3.959570 -0.086074 -0.813441 28 6 0 6.326043 -0.253793 0.657963 29 6 0 5.153738 0.318155 -1.390279 30 6 0 6.345014 0.238219 -0.655515 31 6 0 7.579639 0.653823 -1.243922 32 1 0 -1.545339 -2.022939 1.050775 33 1 0 -0.293424 1.048740 1.149652 34 1 0 -1.717343 0.385044 1.985319 35 1 0 -0.124131 -2.144608 -1.658510 36 1 0 -1.791737 -2.677207 -1.356484 37 1 0 -0.434536 -3.527917 -0.590872 38 1 0 -0.965736 1.199979 -1.302747 39 1 0 -2.690567 0.027764 -2.526460 40 1 0 -5.988685 -1.203340 0.958392 41 1 0 -5.104449 -0.247475 -3.140510 42 1 0 -3.640789 2.041833 2.216517 43 1 0 3.077528 -1.238507 3.243619 44 1 0 -2.874533 4.321611 -1.181345 45 1 0 5.129671 -1.052017 2.235700 46 1 0 3.029788 -0.028311 -1.369633 47 1 0 7.251799 -0.321690 1.220367 48 1 0 5.173427 0.698172 -2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437478 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059373 4.790866 7 N 5.881581 4.569558 6.350371 2.794802 1.350379 8 N 7.089619 4.594897 5.846264 4.737955 2.188973 9 N 9.349290 12.781287 15.664391 9.398595 11.012346 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402099 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283514 16 C 5.221349 1.355458 3.593669 3.736208 3.317147 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604725 19 C 6.536342 2.339567 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468087 5.732490 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554346 25 C 7.021856 5.085915 6.193115 3.992476 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993882 10.970886 4.760762 6.591989 28 C 6.083331 9.967773 13.469718 7.361045 8.720230 29 C 6.283833 9.351894 12.177673 5.927708 7.744640 30 C 6.763163 10.262514 13.379632 7.139472 8.738377 31 C 8.188649 11.647216 14.626434 8.360955 9.972906 32 H 2.800027 2.384949 6.071039 3.308502 4.055946 33 H 3.263178 3.879402 7.413987 2.555991 2.075309 34 H 3.271470 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957208 2.513475 5.170051 36 H 4.824478 3.980760 5.472918 3.098701 5.121837 37 H 3.893428 4.681419 7.093375 3.842265 5.910776 38 H 5.155367 4.562237 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326632 3.857008 40 H 6.952596 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393760 42 H 5.761696 3.034580 5.746296 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084876 6.591290 44 H 7.968122 6.088209 6.629239 4.586616 3.127186 45 H 4.444326 8.696709 12.641319 6.965194 7.982995 46 H 4.883529 7.354172 10.030879 3.813590 5.903813 47 H 6.790837 10.838772 14.473878 8.408012 9.645205 48 H 7.106841 9.817248 12.278596 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634636 12.740132 0.000000 10 C 3.179291 2.946703 4.380058 10.275985 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535543 2.417334 3.596275 10.313182 1.549554 13 C 4.624161 3.312940 4.119677 11.709760 1.531702 14 C 3.005869 5.362142 6.863081 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269160 12.831144 2.571201 17 C 5.436371 3.613946 4.437414 12.071056 2.543256 18 C 1.375043 5.963232 7.761826 6.860034 4.371308 19 C 6.824708 5.032819 4.720264 14.123170 3.861225 20 C 6.778788 4.599149 4.873436 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276188 3.504230 22 C 2.313608 6.414444 7.920000 7.772181 4.748266 23 C 7.356619 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672720 8.631297 5.392572 5.466034 25 C 6.412106 1.323881 1.352939 11.754718 4.038000 26 C 3.732181 7.880331 9.758269 4.832391 6.767392 27 C 2.822394 6.432177 8.561845 4.835151 5.497374 28 C 4.866611 8.728562 10.688989 3.509380 7.856298 29 C 4.206440 7.441846 9.605060 3.512157 6.788258 30 C 5.059976 8.535937 10.622194 2.592457 7.869070 31 C 6.455178 9.663370 11.766420 1.163035 9.183520 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953555 2.712288 4.211968 9.330938 2.162198 34 H 3.973510 3.297852 3.919329 10.965390 2.202718 35 H 2.756946 5.282492 7.045059 9.256725 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260156 6.373504 7.828250 10.151667 3.496611 38 H 3.737461 1.954486 4.043846 9.561799 1.929021 39 H 5.191932 3.529783 4.784935 11.344979 2.702396 40 H 7.569074 5.850881 5.236978 14.979460 4.725561 41 H 7.516982 5.197804 5.490195 13.818169 4.710258 42 H 6.364526 3.226778 2.151805 12.886820 3.901784 43 H 3.356844 7.249098 8.657723 7.743186 5.761917 44 H 7.130102 2.102444 2.147869 11.945221 4.873143 45 H 4.091331 8.317829 10.046683 5.636958 7.075456 46 H 2.442589 5.653244 7.839041 5.658782 4.695859 47 H 5.834818 9.696400 11.598130 3.486759 8.845932 48 H 4.840888 7.556548 9.770845 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366458 5.851267 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396479 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476762 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637909 8.276406 6.579979 4.721816 27 C 5.188905 5.691290 6.947876 5.362875 4.108237 28 C 7.339018 7.754989 9.366537 7.651544 5.968497 29 C 6.549920 6.958951 8.211044 6.628860 5.493889 30 C 7.514188 7.898425 9.341685 7.676716 6.294983 31 C 8.887422 9.217862 10.634231 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545709 43 H 4.950126 5.342575 7.142231 5.831396 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979218 45 H 6.339364 6.839664 8.562712 6.878839 4.850317 46 H 4.528530 5.065592 6.081780 4.610953 3.695193 47 H 8.283083 8.673915 10.361686 8.623981 6.869058 48 H 7.013781 7.379094 8.447618 6.965363 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105998 6.802416 4.128206 4.726016 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702588 1.467792 9.215986 9.078859 25 C 4.579966 4.102869 7.257721 5.179113 4.750254 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026729 7.446672 2.476205 9.327940 8.824135 28 C 10.272511 10.047957 3.777795 11.631090 11.431685 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843685 4.267621 11.710035 11.220753 31 C 11.727426 11.051836 5.697012 13.031869 12.416595 32 H 2.753925 3.832461 4.316581 3.980425 4.803245 33 H 4.122447 4.470817 3.570089 5.448030 5.721977 34 H 2.914798 4.173434 4.657469 4.199276 5.170902 35 H 4.579858 3.813004 4.066253 5.604465 4.979490 36 H 3.405855 2.965025 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559257 38 H 3.984457 2.885441 4.845002 5.035185 4.196731 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598907 7.064412 3.955757 5.098708 43 H 7.547695 8.272068 2.218150 8.899717 9.537153 44 H 5.461504 4.629230 7.980420 5.938689 5.163160 45 H 9.233686 9.480853 2.741198 10.605518 10.828771 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216990 11.087236 4.657330 12.584800 12.469897 48 H 9.665536 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807846 2.538195 9.735806 0.000000 25 C 2.086456 7.638335 5.231827 7.962364 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138064 27 C 7.909256 3.766182 9.655546 1.402996 7.705272 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056375 4.950156 10.877010 2.424381 8.658263 30 C 10.014953 5.216376 12.062681 2.800118 9.744611 31 C 11.244020 6.622179 13.321774 4.229539 10.822216 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568848 3.887184 34 H 2.649698 4.450337 5.155370 5.915377 4.131559 35 H 6.296461 4.862257 5.744742 4.853032 6.445233 36 H 5.965824 5.804168 4.341031 6.371068 6.410205 37 H 6.875438 4.703479 5.955919 5.380501 7.494787 38 H 3.677340 5.577224 5.089498 5.509243 3.140625 39 H 4.578566 7.200833 3.377344 7.303192 4.142001 40 H 4.608502 8.508620 2.163202 9.947129 5.903384 41 H 5.545264 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883922 4.799562 8.189707 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431137 44 H 3.131292 8.473992 5.779869 8.548409 1.081036 45 H 9.104953 2.747014 11.315090 2.163251 9.557824 46 H 7.242763 4.021109 8.730731 2.146168 6.928706 47 H 10.835020 5.085874 13.139145 3.409993 10.907965 48 H 9.348546 5.891260 11.011166 3.410030 8.717504 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819699 6.764296 6.054469 6.927081 34 H 6.965102 6.346838 8.177166 7.655775 8.485115 35 H 6.172718 4.650626 7.109569 5.830356 6.966613 36 H 7.656109 6.331382 8.708001 7.563925 8.671665 37 H 6.517088 5.586053 7.614782 6.830822 7.755660 38 H 6.852673 5.113902 7.689465 6.183304 7.402092 39 H 8.698086 6.868167 9.566560 7.931479 9.229651 40 H 11.132541 10.166389 12.354935 11.488464 12.522097 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227409 8.454236 10.345856 9.660422 10.545988 43 H 2.935384 4.308809 4.267098 5.311013 5.297210 44 H 9.726314 8.140517 10.438772 8.973542 10.097061 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238343 3.318475 0.000000 34 H 9.845513 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255808 4.713274 0.000000 36 H 9.946412 2.506726 4.733744 4.533273 1.776454 37 H 9.063136 2.488744 4.898482 4.857327 1.774752 38 H 8.563013 4.032642 2.547378 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629359 3.472626 40 H 13.870784 4.519248 6.127351 4.671392 6.490543 41 H 12.856729 5.778097 6.575076 6.176301 5.531637 42 H 11.823672 4.719347 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580340 5.216323 5.924737 44 H 11.079093 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848540 5.916303 7.000674 6.630314 46 H 4.602419 5.546954 4.307038 5.827677 3.809116 47 H 2.670549 8.961733 7.668995 9.029404 8.124981 48 H 2.672844 8.031254 6.531284 8.177494 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081170 4.634548 2.417975 0.000000 40 H 5.014510 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201183 7.013102 4.499982 5.239773 4.198409 43 H 6.851317 5.681489 6.554666 8.256402 9.349852 44 H 7.084248 8.241197 3.660987 4.503365 6.693392 45 H 7.965608 6.714164 7.399059 9.219556 11.192509 46 H 5.501265 4.985504 4.180596 5.836424 9.387931 47 H 9.694027 8.522924 8.729804 10.630686 13.272391 48 H 7.810879 7.253044 6.257799 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546612 0.000000 44 H 5.448615 4.162932 9.269425 0.000000 45 H 11.588276 9.300175 2.293898 10.228360 0.000000 46 H 8.327656 7.851278 4.769586 7.336094 4.296035 47 H 13.103421 11.190489 4.728492 11.396099 2.463271 48 H 10.347334 10.043447 6.330141 8.910706 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839179446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295570262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000000586 -0.000000473 2 9 0.000000074 -0.000000030 0.000000081 3 9 -0.000000298 0.000000864 0.000000485 4 8 -0.000000080 0.000000358 0.000000169 5 7 0.000000093 0.000000227 0.000000463 6 7 -0.000000326 -0.000000191 -0.000000357 7 7 0.000000113 0.000000125 0.000000855 8 7 0.000000124 0.000000239 0.000001145 9 7 -0.000000104 -0.000000420 -0.000000574 10 6 -0.000000095 0.000000097 0.000000127 11 6 -0.000000131 0.000000084 -0.000000157 12 6 0.000000181 -0.000000042 0.000000342 13 6 -0.000000194 0.000000322 0.000000120 14 6 -0.000000269 0.000000205 -0.000000419 15 6 0.000000082 -0.000000249 -0.000000354 16 6 0.000000117 0.000000266 0.000000193 17 6 -0.000000071 0.000000617 0.000000470 18 6 0.000000050 -0.000000483 -0.000000462 19 6 -0.000000003 0.000000400 0.000000431 20 6 -0.000000178 0.000000826 0.000000353 21 6 0.000000639 -0.000000263 0.000000908 22 6 0.000000106 -0.000000700 -0.000000270 23 6 -0.000000148 0.000000695 0.000000384 24 6 0.000000150 -0.000000429 -0.000000437 25 6 0.000000592 0.000000295 0.000000757 26 6 0.000000020 -0.000000700 -0.000000550 27 6 -0.000000168 -0.000000250 -0.000000399 28 6 -0.000000002 -0.000000733 -0.000000450 29 6 -0.000000150 -0.000000195 -0.000000510 30 6 -0.000000012 -0.000000403 -0.000000564 31 6 0.000000139 -0.000000432 -0.000000718 32 1 -0.000000026 -0.000000050 -0.000000266 33 1 0.000000162 -0.000000225 0.000000244 34 1 0.000000264 -0.000000227 0.000000191 35 1 -0.000000358 0.000000290 -0.000000362 36 1 -0.000000318 0.000000407 -0.000000311 37 1 -0.000000363 0.000000153 -0.000000625 38 1 0.000000015 0.000000263 0.000000324 39 1 -0.000000267 0.000000690 0.000000287 40 1 -0.000000028 0.000000324 0.000000349 41 1 -0.000000332 0.000001033 0.000000430 42 1 0.000000388 -0.000000059 0.000000699 43 1 0.000000210 -0.000000894 -0.000000521 44 1 0.000000243 0.000000528 0.000001070 45 1 0.000000129 -0.000000834 -0.000000711 46 1 -0.000000126 -0.000000044 -0.000000283 47 1 0.000000145 -0.000000849 -0.000000724 48 1 -0.000000144 -0.000000019 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000056 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 9.09D-13 DEPred=-1.22D-11 R=-7.45D-02 Trust test=-7.45D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.81720362D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 0.00000 0.00000 0.00000 0.00000 2.20930 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.841189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671848 2.621700 2 9 0 -3.554166 -0.958779 1.771962 3 9 0 -6.963783 -0.889608 -1.441937 4 8 0 -0.771346 0.245921 -1.229449 5 7 0 -2.101968 1.983025 0.745712 6 7 0 1.547138 -1.082995 0.259972 7 7 0 -1.827009 2.687797 -0.372865 8 7 0 -3.686366 3.488530 0.624305 9 7 0 8.584636 0.992319 -1.721476 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879069 -1.600217 0.290941 12 6 0 -1.349061 0.787607 1.042885 13 6 0 -2.971508 -0.419820 -0.464535 14 6 0 -0.803572 -2.548620 -0.906797 15 6 0 0.480109 -1.430936 0.907693 16 6 0 -3.931950 -0.771252 0.483793 17 6 0 -3.423573 -0.236783 -1.772293 18 6 0 2.643291 -0.980273 1.083769 19 6 0 -5.275577 -0.934683 0.187748 20 6 0 -4.761709 -0.391396 -2.121650 21 6 0 -3.218922 2.462672 1.314830 22 6 0 2.395877 -1.261438 2.404868 23 6 0 -5.668769 -0.737675 -1.129740 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579440 -0.398359 26 6 0 5.127234 -0.656709 1.224552 27 6 0 3.959584 -0.086159 -0.813473 28 6 0 6.326031 -0.253713 0.657990 29 6 0 5.153752 0.318065 -1.390315 30 6 0 6.345016 0.238211 -0.655522 31 6 0 7.579641 0.653810 -1.243932 32 1 0 -1.545339 -2.022946 1.050761 33 1 0 -0.293427 1.048730 1.149666 34 1 0 -1.717347 0.385028 1.985323 35 1 0 -0.124128 -2.144595 -1.658523 36 1 0 -1.791734 -2.677195 -1.356504 37 1 0 -0.434536 -3.527911 -0.590896 38 1 0 -0.965736 1.199990 -1.302734 39 1 0 -2.690566 0.027789 -2.526458 40 1 0 -5.988686 -1.203352 0.958379 41 1 0 -5.104448 -0.247445 -3.140513 42 1 0 -3.640786 2.041820 2.216541 43 1 0 3.077524 -1.238527 3.243616 44 1 0 -2.874533 4.321624 -1.181304 45 1 0 5.129651 -1.051858 2.235758 46 1 0 3.029811 -0.028457 -1.369688 47 1 0 7.251777 -0.321544 1.220418 48 1 0 5.173450 0.698014 -2.406855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437482 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059373 4.790866 7 N 5.881577 4.569560 6.350369 2.794802 1.350378 8 N 7.089614 4.594905 5.846273 4.737959 2.188973 9 N 9.349294 12.781291 15.664390 9.398596 11.012358 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394037 3.813388 12 C 3.595797 2.905841 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827449 14 C 3.952136 4.155612 6.402101 2.813291 4.995241 15 C 1.751118 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317149 17 C 6.224928 3.619403 3.615025 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468096 5.732498 4.168689 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978297 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085920 6.193118 3.992479 2.086161 26 C 4.709569 8.703885 12.383743 6.452140 7.710957 27 C 4.964235 7.993896 10.970890 4.760778 6.592040 28 C 6.083333 9.967765 13.469714 7.361034 8.720198 29 C 6.283837 9.351907 12.177676 5.927721 7.744687 30 C 6.763167 10.262517 13.379632 7.139472 8.738385 31 C 8.188653 11.647220 14.626433 8.360955 9.972916 32 H 2.800027 2.384946 6.071041 3.308501 4.055945 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394990 3.353957 2.058681 35 H 4.393229 4.993951 6.957211 2.513477 5.170053 36 H 4.824478 3.980756 5.472920 3.098700 5.121837 37 H 3.893429 4.681413 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326633 3.857006 40 H 6.952595 2.578492 2.609744 5.840173 5.030388 41 H 8.334068 5.200171 2.598973 4.761444 5.393758 42 H 5.761691 3.034593 5.746307 4.830506 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088214 6.629241 4.586618 3.127186 45 H 4.444326 8.696691 12.641317 6.965174 7.982923 46 H 4.883533 7.354197 10.030888 3.813626 5.903908 47 H 6.790837 10.838758 14.473873 8.407995 9.645151 48 H 7.106845 9.817268 12.278600 6.077111 8.032536 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634649 12.740143 0.000000 10 C 3.179292 2.946703 4.380062 10.275987 0.000000 11 C 2.480918 4.441429 5.821288 10.016625 1.556885 12 C 3.535543 2.417334 3.596275 10.313192 1.549554 13 C 4.624162 3.312939 4.119684 11.709761 1.531703 14 C 3.005869 5.362143 6.863087 10.066797 2.545157 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492511 4.138799 4.269168 12.831146 2.571201 17 C 5.436372 3.613943 4.437420 12.071054 2.543256 18 C 1.375044 5.963230 7.761822 6.860036 4.371307 19 C 6.824708 5.032818 4.720273 14.123171 3.861225 20 C 6.778790 4.599145 4.873443 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276199 3.504233 22 C 2.313607 6.414439 7.919992 7.772186 4.748264 23 C 7.356620 5.202483 4.986722 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466035 25 C 6.412107 1.323881 1.352939 11.754731 4.038003 26 C 3.732188 7.880290 9.758220 4.832391 6.767381 27 C 2.822386 6.432233 8.561901 4.835152 5.497390 28 C 4.866615 8.728528 10.688948 3.509380 7.856289 29 C 4.206434 7.441899 9.605115 3.512157 6.788271 30 C 5.059975 8.535945 10.622201 2.592457 7.869072 31 C 6.455178 9.663381 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928088 10.926734 2.142093 33 H 2.953555 2.712290 4.211966 9.330951 2.162198 34 H 3.973511 3.297852 3.919328 10.965401 2.202718 35 H 2.756946 5.282493 7.045065 9.256715 2.813203 36 H 4.037640 5.454533 6.747548 11.012157 2.760224 37 H 3.260157 6.373504 7.828254 10.151657 3.496611 38 H 3.737460 1.954486 4.043850 9.561803 1.929021 39 H 5.191933 3.529778 4.784940 11.344977 2.702396 40 H 7.569075 5.850881 5.236988 14.979463 4.725561 41 H 7.516984 5.197800 5.490202 13.818166 4.710258 42 H 6.364526 3.226778 2.151805 12.886830 3.901788 43 H 3.356844 7.249097 8.657717 7.743197 5.761916 44 H 7.130102 2.102444 2.147870 11.945234 4.873144 45 H 4.091344 8.317755 10.046594 5.636957 7.075438 46 H 2.442573 5.653352 7.839147 5.658783 4.695889 47 H 5.834824 9.696342 11.598060 3.486759 8.845917 48 H 4.840878 7.556638 9.770939 3.491783 7.107916 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068215 1.394733 3.857399 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216632 19 C 4.447793 4.372078 2.449344 4.878694 5.821728 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798992 2.525109 3.396485 5.990208 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476763 6.968532 5.316928 3.575894 25 C 5.569041 3.462954 4.003260 6.466715 6.132155 26 C 6.151221 6.637879 8.276398 6.580003 4.721821 27 C 5.188898 5.691330 6.947886 5.362842 4.108233 28 C 7.339023 7.754967 9.366530 7.651561 5.968501 29 C 6.549913 6.958987 8.211054 6.628830 5.493886 30 C 7.514187 7.898432 9.341686 7.676710 6.294984 31 C 8.887421 9.217871 10.634232 8.980394 7.705777 32 H 1.095418 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888080 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959784 2.864006 3.700781 6.235156 5.545710 43 H 4.950125 5.342573 7.142231 5.831396 3.498588 44 H 6.420093 4.445600 4.796296 7.180842 6.979218 45 H 6.339378 6.839611 8.562700 6.878886 4.850329 46 H 4.528516 5.065667 6.081800 4.610891 3.695184 47 H 8.283091 8.673877 10.361674 8.624011 6.869063 48 H 7.013769 7.379151 8.447633 6.965314 6.127487 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414278 4.106003 6.802412 4.128215 4.726022 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579970 4.102871 7.257717 5.179117 4.750256 26 C 9.090141 9.070486 2.508881 10.458045 10.443116 27 C 8.026740 7.446679 2.476205 9.327948 8.824140 28 C 10.272505 10.047952 3.777796 11.631085 11.431681 29 C 9.340710 8.603736 3.756219 10.622173 9.967676 30 C 10.389084 9.843684 4.267622 11.710036 11.220752 31 C 11.727428 11.051834 5.697014 13.031870 12.416593 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173432 4.657469 4.199275 5.170900 35 H 4.579858 3.813008 4.066254 5.604465 4.979494 36 H 3.405853 2.965028 5.338907 4.190253 3.825060 37 H 4.581052 4.600171 4.332203 5.546783 5.559260 38 H 3.984457 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154555 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316711 4.598915 7.064408 3.955770 5.098717 43 H 7.547694 8.272067 2.218151 8.899716 9.537153 44 H 5.461508 4.629232 7.980417 5.938693 5.163162 45 H 9.233673 9.480847 2.741201 10.605509 10.828768 46 H 7.242461 6.469285 2.659850 8.498606 7.836131 47 H 11.216978 11.087227 4.657332 12.584790 12.469890 48 H 9.665552 8.670947 4.626317 10.889436 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713798 8.820788 0.000000 24 C 7.807844 2.538197 9.735806 0.000000 25 C 2.086456 7.638329 5.231830 7.962363 0.000000 26 C 8.910500 3.036306 11.050020 1.402751 9.138017 27 C 7.909308 3.766189 9.655552 1.402996 7.705331 28 C 9.945667 4.417375 12.136944 2.424393 9.959393 29 C 9.056424 4.950164 10.877015 2.424381 8.658320 30 C 10.014960 5.216381 12.062681 2.800119 9.744619 31 C 11.244030 6.622185 13.321773 4.229540 10.822227 32 H 4.794932 4.236352 4.838304 5.688421 5.922338 33 H 3.253464 3.760953 6.105836 4.568849 3.887185 34 H 2.649697 4.450335 5.155368 5.915379 4.131559 35 H 6.296466 4.862257 5.744744 4.853031 6.445238 36 H 5.965829 5.804169 4.341033 6.371067 6.410208 37 H 6.875441 4.703482 5.955920 5.380502 7.494790 38 H 3.677343 5.577220 5.089498 5.509242 3.140628 39 H 4.578570 7.200833 3.377343 7.303192 4.142002 40 H 4.608512 8.508619 2.163202 9.947130 5.903389 41 H 5.545270 9.382660 2.145225 9.744564 5.239340 42 H 1.080819 6.883915 4.799574 8.189705 3.146438 43 H 7.554092 1.081048 9.791565 2.946812 8.431133 44 H 3.131293 8.473986 5.779872 8.548408 1.081036 45 H 9.104872 2.747006 11.315086 2.163252 9.557740 46 H 7.242859 4.021118 8.730742 2.146167 6.928818 47 H 10.834958 5.085872 13.139137 3.409993 10.907898 48 H 9.348628 5.891269 11.011173 3.410030 8.717601 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429422 32 H 6.813225 6.126229 8.077308 7.504465 8.383432 33 H 5.683107 4.819750 6.764268 6.054514 6.927090 34 H 6.965076 6.346875 8.177147 7.655810 8.485123 35 H 6.172742 4.650588 7.109586 5.830322 6.966606 36 H 7.656131 6.331351 8.708017 7.563895 8.671659 37 H 6.517127 5.586008 7.614811 6.830781 7.755654 38 H 6.852649 5.113935 7.689444 6.183332 7.402094 39 H 8.698081 6.868173 9.566555 7.931482 9.229649 40 H 11.132535 10.166398 12.354930 11.488472 12.522099 41 H 11.131425 9.359370 12.045103 10.421788 11.726093 42 H 9.227366 8.454283 10.345820 9.660468 10.545994 43 H 2.935378 4.308823 4.267097 5.311028 5.297220 44 H 9.726265 8.140578 10.438730 8.973602 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318472 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206767 3.061839 4.255810 4.713275 0.000000 36 H 9.946404 2.506726 4.733744 4.533271 1.776454 37 H 9.063127 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547380 3.469929 3.467152 39 H 10.368893 4.279434 4.505828 4.629357 3.472631 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856726 5.778100 6.575076 6.176299 5.531642 42 H 11.823681 4.719350 3.650926 2.549126 6.701424 43 H 6.632352 5.176368 4.580337 5.216322 5.924737 44 H 11.079104 6.855833 4.775706 5.182992 7.043043 45 H 4.584757 6.848555 5.916235 7.000624 6.630361 46 H 4.602419 5.546940 4.307132 5.827742 3.809041 47 H 2.670549 8.961741 7.668948 9.029370 8.125011 48 H 2.672845 8.031242 6.531354 8.177547 6.058445 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081174 4.634553 2.417974 0.000000 40 H 5.014508 6.217106 6.009885 4.953523 0.000000 41 H 4.478890 6.250607 4.754097 2.505922 4.300761 42 H 6.201190 7.013106 4.499986 5.239779 4.198423 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084252 8.241200 3.660990 4.503366 6.693396 45 H 7.965653 6.714237 7.399019 9.219551 11.192500 46 H 5.501207 4.985418 4.180665 5.836437 9.387947 47 H 9.694056 8.522972 8.729770 10.630678 13.272382 48 H 7.810830 7.252976 6.257848 7.893431 11.812420 41 42 43 44 45 41 H 0.000000 42 H 6.006752 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300096 2.293872 10.228274 0.000000 46 H 8.327661 7.851366 4.769604 7.336209 4.296035 47 H 13.103416 11.190428 4.728486 11.396028 2.463269 48 H 10.347335 10.043523 6.330160 8.910811 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8835019077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8291410526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3453 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000000535 -0.000000253 2 9 0.000000126 -0.000000048 0.000000269 3 9 -0.000000108 0.000000877 0.000000514 4 8 -0.000000115 0.000000250 0.000000103 5 7 0.000000484 -0.000000135 0.000000606 6 7 0.000000271 -0.000000226 -0.000000308 7 7 0.000000276 0.000000287 0.000000657 8 7 0.000000548 0.000000240 0.000000929 9 7 -0.000000063 -0.000000482 -0.000000652 10 6 0.000000014 0.000000249 0.000000093 11 6 -0.000000021 -0.000000119 -0.000000270 12 6 0.000000124 -0.000000127 0.000000202 13 6 0.000000072 0.000000345 0.000000350 14 6 -0.000000353 0.000000280 -0.000000369 15 6 -0.000000179 -0.000000209 -0.000000243 16 6 -0.000000119 0.000000227 0.000000273 17 6 -0.000000276 0.000000633 0.000000099 18 6 0.000000070 -0.000000382 -0.000000348 19 6 -0.000000130 0.000000423 0.000000220 20 6 -0.000000270 0.000000788 0.000000395 21 6 0.000000101 0.000000244 0.000000619 22 6 0.000000143 -0.000000661 -0.000000721 23 6 -0.000000162 0.000000699 0.000000479 24 6 -0.000000176 -0.000000485 -0.000000515 25 6 0.000000065 0.000000237 0.000001102 26 6 0.000000062 -0.000000684 -0.000000668 27 6 0.000000036 -0.000000160 -0.000000308 28 6 0.000000113 -0.000000672 -0.000000766 29 6 -0.000000142 -0.000000210 -0.000000365 30 6 -0.000000160 -0.000000531 -0.000000490 31 6 -0.000000035 -0.000000339 -0.000000512 32 1 -0.000000114 -0.000000122 -0.000000178 33 1 0.000000273 -0.000000189 0.000000227 34 1 0.000000209 -0.000000249 0.000000319 35 1 -0.000000305 0.000000338 -0.000000408 36 1 -0.000000389 0.000000388 -0.000000352 37 1 -0.000000335 0.000000117 -0.000000618 38 1 -0.000000015 0.000000348 0.000000346 39 1 -0.000000189 0.000000725 0.000000241 40 1 0.000000030 0.000000337 0.000000351 41 1 -0.000000283 0.000001029 0.000000470 42 1 0.000000389 -0.000000173 0.000000819 43 1 0.000000220 -0.000000897 -0.000000523 44 1 0.000000287 0.000000402 0.000001162 45 1 0.000000141 -0.000000953 -0.000000617 46 1 -0.000000106 0.000000017 -0.000000288 47 1 0.000000079 -0.000000904 -0.000000746 48 1 -0.000000146 0.000000014 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000059 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.91D-12 DEPred=-2.84D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.58697655D-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: 0.47188 0.52812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 -0.00000 0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 -0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 -0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 -0.00000 0.00000 -0.00000 2.62975 R31 2.04934 0.00000 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 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.511453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671839 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889616 -1.441932 4 8 0 -0.771347 0.245916 -1.229451 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372877 8 7 0 -3.686369 3.488529 0.624286 9 7 0 8.584635 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349060 0.787611 1.042880 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548624 -0.906788 15 6 0 0.480110 -1.430933 0.907697 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423573 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187753 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218924 2.462675 1.314816 22 6 0 2.395878 -1.261431 2.404871 23 6 0 -5.668769 -0.737680 -1.129737 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805266 3.579436 -0.398377 26 6 0 5.127241 -0.656753 1.224537 27 6 0 3.959577 -0.086115 -0.813456 28 6 0 6.326037 -0.253755 0.657976 29 6 0 5.153745 0.318111 -1.390297 30 6 0 6.345015 0.238214 -0.655519 31 6 0 7.579641 0.653816 -1.243928 32 1 0 -1.545339 -2.022942 1.050768 33 1 0 -0.293426 1.048735 1.149659 34 1 0 -1.717346 0.385036 1.985321 35 1 0 -0.124129 -2.144601 -1.658516 36 1 0 -1.791735 -2.677201 -1.356493 37 1 0 -0.434535 -3.527914 -0.590884 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690566 0.027777 -2.526459 40 1 0 -5.988685 -1.203347 0.958385 41 1 0 -5.104449 -0.247460 -3.140511 42 1 0 -3.640789 2.041826 2.216528 43 1 0 3.077526 -1.238514 3.243618 44 1 0 -2.874533 4.321618 -1.181325 45 1 0 5.129661 -1.051941 2.235728 46 1 0 3.029799 -0.028381 -1.369660 47 1 0 7.251789 -0.321621 1.220392 48 1 0 5.173438 0.698095 -2.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350378 8 N 7.089616 4.594902 5.846268 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468091 5.732493 4.168687 1.342215 22 C 1.714180 5.991260 10.126174 5.050911 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452147 7.710978 27 C 4.964233 7.993889 10.970888 4.760770 6.592015 28 C 6.083332 9.967769 13.469716 7.361040 8.720216 29 C 6.283835 9.351901 12.177675 5.927714 7.744664 30 C 6.763165 10.262516 13.379632 7.139472 8.738382 31 C 8.188651 11.647218 14.626433 8.360956 9.972912 32 H 2.800027 2.384947 6.071040 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271468 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513476 5.170052 36 H 4.824478 3.980757 5.472919 3.098701 5.121837 37 H 3.893429 4.681416 7.093375 3.842265 5.910776 38 H 5.155365 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034587 5.746301 4.830504 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591287 44 H 7.968119 6.088212 6.629240 4.586617 3.127186 45 H 4.444326 8.696701 12.641318 6.965184 7.982961 46 H 4.883531 7.354184 10.030884 3.813608 5.903860 47 H 6.790837 10.838766 14.473876 8.408004 9.645180 48 H 7.106843 9.817258 12.278598 6.077100 8.032497 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634644 12.740139 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066801 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371308 19 C 6.824708 5.032819 4.720268 14.123171 3.861225 20 C 6.778789 4.599147 4.873439 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414441 7.919996 7.772183 4.748264 23 C 7.356620 5.202485 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754726 4.038001 26 C 3.732184 7.880312 9.758247 4.832391 6.767387 27 C 2.822390 6.432205 8.561873 4.835151 5.497382 28 C 4.866613 8.728547 10.688971 3.509380 7.856294 29 C 4.206437 7.441873 9.605088 3.512157 6.788265 30 C 5.059975 8.535942 10.622199 2.592457 7.869071 31 C 6.455178 9.663377 11.766426 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953556 2.712289 4.211967 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282492 7.045061 9.256719 2.813202 36 H 4.037640 5.454534 6.747544 11.012161 2.760225 37 H 3.260156 6.373504 7.828252 10.151661 3.496611 38 H 3.737461 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850881 5.236983 14.979462 4.725561 41 H 7.516983 5.197802 5.490197 13.818168 4.710258 42 H 6.364527 3.226778 2.151805 12.886827 3.901786 43 H 3.356844 7.249097 8.657720 7.743191 5.761916 44 H 7.130103 2.102444 2.147869 11.945229 4.873143 45 H 4.091337 8.317794 10.046641 5.636958 7.075448 46 H 2.442581 5.653297 7.839094 5.658782 4.695874 47 H 5.834821 9.696373 11.598098 3.486759 8.845926 48 H 4.840883 7.556593 9.770892 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003259 6.466713 6.132155 26 C 6.151217 6.637895 8.276402 6.579990 4.721818 27 C 5.188902 5.691310 6.947881 5.362859 4.108235 28 C 7.339020 7.754980 9.366534 7.651552 5.968499 29 C 6.549916 6.958970 8.211049 6.628845 5.493888 30 C 7.514188 7.898430 9.341686 7.676712 6.294983 31 C 8.887422 9.217868 10.634232 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047594 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342573 7.142231 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339371 6.839639 8.562706 6.878861 4.850323 46 H 4.528523 5.065629 6.081790 4.610923 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869061 48 H 7.013775 7.379123 8.447626 6.965339 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802414 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750255 26 C 9.090145 9.070489 2.508881 10.458048 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272508 10.047955 3.777796 11.631088 11.431683 29 C 9.340706 8.603734 3.756219 10.622169 9.967675 30 C 10.389084 9.843685 4.267621 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579857 3.813005 4.066254 5.604464 4.979491 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064411 3.955762 5.098711 43 H 7.547695 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938692 5.163161 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242451 6.469278 2.659850 8.498598 7.836127 47 H 11.216985 11.087232 4.657331 12.584795 12.469894 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638331 5.231828 7.962364 0.000000 26 C 8.910524 3.036308 11.050022 1.402751 9.138042 27 C 7.909283 3.766185 9.655549 1.402996 7.705301 28 C 9.945688 4.417375 12.136947 2.424393 9.959415 29 C 9.056400 4.950160 10.877013 2.424381 8.658292 30 C 10.014958 5.216379 12.062681 2.800119 9.744616 31 C 11.244027 6.622182 13.321774 4.229540 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760956 6.105836 4.568849 3.887184 34 H 2.649697 4.450336 5.155369 5.915379 4.131559 35 H 6.296463 4.862257 5.744742 4.853031 6.445235 36 H 5.965826 5.804168 4.341032 6.371067 6.410206 37 H 6.875439 4.703481 5.955919 5.380501 7.494788 38 H 3.677341 5.577222 5.089499 5.509243 3.140626 39 H 4.578568 7.200833 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903387 41 H 5.545266 9.382660 2.145225 9.744564 5.239340 42 H 1.080819 6.883919 4.799567 8.189707 3.146438 43 H 7.554095 1.081048 9.791565 2.946810 8.431134 44 H 3.131292 8.473988 5.779871 8.548409 1.081036 45 H 9.104915 2.747010 11.315088 2.163252 9.557784 46 H 7.242811 4.021113 8.730736 2.146168 6.928761 47 H 10.834992 5.085873 13.139141 3.409993 10.907934 48 H 9.348587 5.891264 11.011170 3.410030 8.717552 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819725 6.764284 6.054492 6.927086 34 H 6.965090 6.346857 8.177158 7.655793 8.485120 35 H 6.172729 4.650607 7.109577 5.830339 6.966609 36 H 7.656119 6.331367 8.708008 7.563910 8.671662 37 H 6.517106 5.586030 7.614795 6.830801 7.755656 38 H 6.852662 5.113919 7.689456 6.183318 7.402094 39 H 8.698084 6.868170 9.566558 7.931481 9.229650 40 H 11.132539 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421788 11.726095 42 H 9.227390 8.454260 10.345840 9.660446 10.545993 43 H 2.935381 4.308815 4.267097 5.311020 5.297215 44 H 9.726291 8.140547 10.438753 8.973572 10.097066 45 H 1.085673 3.405795 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472628 40 H 13.870786 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823679 4.719348 3.650928 2.549126 6.701421 43 H 6.632346 5.176369 4.580338 5.216322 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916272 7.000651 6.630337 46 H 4.602419 5.546948 4.307085 5.827709 3.809080 47 H 2.670549 8.961737 7.668974 9.029389 8.124995 48 H 2.672845 8.031248 6.531319 8.177521 6.058474 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478887 6.250605 4.754098 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239775 4.198415 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084250 8.241198 3.660989 4.503365 6.693395 45 H 7.965629 6.714198 7.399040 9.219554 11.192505 46 H 5.501237 4.985462 4.180630 5.836430 9.387939 47 H 9.694041 8.522946 8.729788 10.630682 13.272387 48 H 7.810855 7.253010 6.257824 7.893428 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006747 0.000000 43 H 10.425162 7.546609 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300138 2.293886 10.228319 0.000000 46 H 8.327659 7.851322 4.769594 7.336150 4.296035 47 H 13.103419 11.190462 4.728489 11.396066 2.463270 48 H 10.347335 10.043486 6.330150 8.910758 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837020034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293411144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000135 -0.000000571 -0.000000343 2 9 0.000000105 -0.000000039 0.000000198 3 9 -0.000000184 0.000000872 0.000000507 4 8 -0.000000077 0.000000260 0.000000138 5 7 0.000000183 0.000000027 0.000000693 6 7 -0.000000139 -0.000000223 -0.000000360 7 7 0.000000288 0.000000250 0.000000590 8 7 0.000000435 0.000000091 0.000001088 9 7 -0.000000087 -0.000000446 -0.000000604 10 6 -0.000000026 0.000000136 0.000000096 11 6 -0.000000095 -0.000000014 -0.000000223 12 6 0.000000176 -0.000000143 0.000000263 13 6 -0.000000049 0.000000348 0.000000223 14 6 -0.000000296 0.000000249 -0.000000399 15 6 0.000000051 -0.000000185 -0.000000361 16 6 -0.000000021 0.000000239 0.000000224 17 6 -0.000000196 0.000000624 0.000000271 18 6 -0.000000040 -0.000000455 -0.000000437 19 6 -0.000000075 0.000000413 0.000000316 20 6 -0.000000223 0.000000805 0.000000400 21 6 0.000000271 0.000000096 0.000000763 22 6 0.000000122 -0.000000694 -0.000000383 23 6 -0.000000162 0.000000700 0.000000410 24 6 0.000000107 -0.000000450 -0.000000427 25 6 0.000000244 0.000000328 0.000000966 26 6 0.000000101 -0.000000680 -0.000000601 27 6 -0.000000096 -0.000000203 -0.000000407 28 6 0.000000013 -0.000000680 -0.000000659 29 6 -0.000000022 -0.000000196 -0.000000423 30 6 0.000000009 -0.000000438 -0.000000540 31 6 -0.000000096 -0.000000449 -0.000000564 32 1 -0.000000076 -0.000000086 -0.000000214 33 1 0.000000242 -0.000000191 0.000000237 34 1 0.000000229 -0.000000236 0.000000258 35 1 -0.000000339 0.000000310 -0.000000376 36 1 -0.000000354 0.000000401 -0.000000327 37 1 -0.000000353 0.000000141 -0.000000619 38 1 -0.000000009 0.000000346 0.000000330 39 1 -0.000000224 0.000000706 0.000000272 40 1 0.000000003 0.000000329 0.000000351 41 1 -0.000000306 0.000001031 0.000000453 42 1 0.000000427 -0.000000103 0.000000707 43 1 0.000000209 -0.000000896 -0.000000523 44 1 0.000000284 0.000000456 0.000001107 45 1 0.000000125 -0.000000874 -0.000000690 46 1 -0.000000139 -0.000000022 -0.000000290 47 1 0.000000087 -0.000000871 -0.000000741 48 1 -0.000000161 -0.000000013 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001107 RMS 0.000000414 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 0.000000020 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.91D-11 DEPred=-2.51D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.10240529D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 -0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 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-0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 -0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 -0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11968 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 -0.00000 0.00000 0.00000 0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05832 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 -0.00000 -0.00000 1.24069 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 -0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95723 -0.00000 0.00000 -0.00002 -0.00002 -2.95725 D90 0.18735 -0.00000 0.00000 -0.00002 -0.00002 0.18733 D91 0.20195 -0.00000 0.00000 -0.00002 -0.00002 0.20193 D92 -2.93666 -0.00000 0.00000 -0.00002 -0.00002 -2.93667 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02672 -0.00000 0.00000 -0.00000 -0.00000 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13701 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.537955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671839 2.621703 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963782 -0.889613 -1.441936 4 8 0 -0.771347 0.245920 -1.229450 5 7 0 -2.101970 1.983027 0.745708 6 7 0 1.547139 -1.082995 0.259973 7 7 0 -1.827011 2.687797 -0.372871 8 7 0 -3.686371 3.488528 0.624296 9 7 0 8.584637 0.992318 -1.721474 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600216 0.290944 12 6 0 -1.349061 0.787610 1.042883 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803571 -2.548621 -0.906793 15 6 0 0.480110 -1.430933 0.907695 16 6 0 -3.931950 -0.771251 0.483795 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643292 -0.980271 1.083769 19 6 0 -5.275576 -0.934682 0.187750 20 6 0 -4.761709 -0.391402 -2.121650 21 6 0 -3.218926 2.462672 1.314823 22 6 0 2.395878 -1.261431 2.404870 23 6 0 -5.668769 -0.737678 -1.129739 24 6 0 3.928009 -0.574166 0.501536 25 6 0 -2.805270 3.579437 -0.398367 26 6 0 5.127239 -0.656734 1.224544 27 6 0 3.959581 -0.086135 -0.813464 28 6 0 6.326035 -0.253739 0.657982 29 6 0 5.153750 0.318089 -1.390305 30 6 0 6.345017 0.238210 -0.655521 31 6 0 7.579642 0.653810 -1.243930 32 1 0 -1.545338 -2.022943 1.050765 33 1 0 -0.293428 1.048734 1.149662 34 1 0 -1.717346 0.385032 1.985323 35 1 0 -0.124128 -2.144597 -1.658520 36 1 0 -1.791734 -2.677198 -1.356498 37 1 0 -0.434534 -3.527911 -0.590890 38 1 0 -0.965737 1.199989 -1.302737 39 1 0 -2.690566 0.027782 -2.526459 40 1 0 -5.988686 -1.203350 0.958381 41 1 0 -5.104448 -0.247454 -3.140513 42 1 0 -3.640790 2.041821 2.216535 43 1 0 3.077525 -1.238515 3.243618 44 1 0 -2.874537 4.321620 -1.181314 45 1 0 5.129657 -1.051905 2.235741 46 1 0 3.029805 -0.028414 -1.369672 47 1 0 7.251785 -0.321589 1.220403 48 1 0 5.173445 0.698058 -2.406838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299273 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881576 4.569558 6.350369 2.794802 1.350379 8 N 7.089613 4.594901 5.846269 4.737958 2.188973 9 N 9.349292 12.781292 15.664392 9.398597 11.012360 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152744 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050910 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599003 11.068320 5.074721 6.554349 25 C 7.021850 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703889 12.383745 6.452145 7.710971 27 C 4.964234 7.993894 10.970890 4.760775 6.592029 28 C 6.083332 9.967769 13.469716 7.361038 8.720211 29 C 6.283836 9.351905 12.177676 5.927719 7.744678 30 C 6.763166 10.262518 13.379633 7.139474 8.738387 31 C 8.188651 11.647220 14.626434 8.360957 9.972918 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957209 2.513476 5.170053 36 H 4.824479 3.980757 5.472919 3.098701 5.121837 37 H 3.893431 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562237 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761689 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798775 11.086207 6.084874 6.591286 44 H 7.968117 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696697 12.641318 6.965180 7.982947 46 H 4.883532 7.354191 10.030886 3.813617 5.903884 47 H 6.790837 10.838764 14.473875 8.408001 9.645171 48 H 7.106844 9.817264 12.278600 6.077106 8.032519 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634651 12.740147 0.000000 10 C 3.179293 2.946703 4.380061 10.275988 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535545 2.417334 3.596275 10.313192 1.549554 13 C 4.624163 3.312939 4.119681 11.709762 1.531703 14 C 3.005868 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138798 4.269164 12.831147 2.571201 17 C 5.436372 3.613944 4.437418 12.071056 2.543256 18 C 1.375044 5.963232 7.761824 6.860035 4.371308 19 C 6.824709 5.032818 4.720268 14.123172 3.861225 20 C 6.778789 4.599146 4.873440 13.423851 3.838359 21 C 6.033227 2.199185 1.322011 12.276202 3.504232 22 C 2.313607 6.414439 7.919994 7.772184 4.748264 23 C 7.356620 5.202483 4.986718 14.370199 4.327774 24 C 2.446590 6.672724 8.631299 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754734 4.038002 26 C 3.732186 7.880305 9.758238 4.832391 6.767385 27 C 2.822389 6.432221 8.561889 4.835151 5.497387 28 C 4.866614 8.728542 10.688965 3.509380 7.856292 29 C 4.206436 7.441889 9.605104 3.512157 6.788269 30 C 5.059975 8.535948 10.622205 2.592457 7.869073 31 C 6.455178 9.663383 11.766433 1.163035 9.183523 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953557 2.712289 4.211967 9.330951 2.162198 34 H 3.973512 3.297852 3.919329 10.965401 2.202718 35 H 2.756945 5.282493 7.045063 9.256716 2.813203 36 H 4.037639 5.454533 6.747545 11.012158 2.760224 37 H 3.260155 6.373504 7.828252 10.151657 3.496611 38 H 3.737462 1.954487 4.043849 9.561805 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569076 5.850880 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490199 13.818168 4.710258 42 H 6.364528 3.226778 2.151805 12.886832 3.901787 43 H 3.356844 7.249095 8.657717 7.743193 5.761916 44 H 7.130105 2.102444 2.147869 11.945238 4.873144 45 H 4.091340 8.317780 10.046623 5.636957 7.075444 46 H 2.442578 5.653325 7.839121 5.658782 4.695882 47 H 5.834822 9.696363 11.598085 3.486759 8.845923 48 H 4.840881 7.556618 9.770918 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919870 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151218 6.637890 8.276401 6.579995 4.721819 27 C 5.188900 5.691321 6.947884 5.362851 4.108234 28 C 7.339021 7.754976 9.366533 7.651555 5.968499 29 C 6.549915 6.958980 8.211052 6.628837 5.493887 30 C 7.514187 7.898433 9.341687 7.676710 6.294983 31 C 8.887421 9.217872 10.634233 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608766 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608805 5.716213 3.426368 5.364924 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339374 6.839628 8.562704 6.878871 4.850325 46 H 4.528520 5.065648 6.081796 4.610908 3.695187 47 H 8.283088 8.673891 10.361679 8.624001 6.869062 48 H 7.013773 7.379138 8.447630 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802414 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579968 4.102870 7.257720 5.179114 4.750255 26 C 9.090144 9.070488 2.508881 10.458047 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272508 10.047954 3.777796 11.631088 11.431683 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389085 9.843686 4.267622 11.710037 11.220753 31 C 11.727429 11.051836 5.697013 13.031871 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405853 2.965027 5.338906 4.190253 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064410 3.955764 5.098713 43 H 7.547694 8.272066 2.218151 8.899716 9.537153 44 H 5.461505 4.629231 7.980420 5.938690 5.163160 45 H 9.233677 9.480848 2.741200 10.605512 10.828769 46 H 7.242457 6.469282 2.659850 8.498603 7.836129 47 H 11.216983 11.087230 4.657331 12.584794 12.469893 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807848 2.538196 9.735807 0.000000 25 C 2.086456 7.638330 5.231827 7.962367 0.000000 26 C 8.910516 3.036307 11.050021 1.402751 9.138035 27 C 7.909297 3.766187 9.655551 1.402996 7.705318 28 C 9.945683 4.417375 12.136946 2.424393 9.959410 29 C 9.056415 4.950161 10.877015 2.424381 8.658309 30 C 10.014963 5.216380 12.062682 2.800119 9.744623 31 C 11.244033 6.622183 13.321775 4.229540 10.822230 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568851 3.887185 34 H 2.649697 4.450334 5.155369 5.915380 4.131559 35 H 6.296464 4.862258 5.744743 4.853031 6.445236 36 H 5.965827 5.804169 4.341032 6.371066 6.410207 37 H 6.875439 4.703482 5.955919 5.380500 7.494789 38 H 3.677342 5.577221 5.089498 5.509244 3.140627 39 H 4.578569 7.200832 3.377343 7.303193 4.142002 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799569 8.189708 3.146438 43 H 7.554093 1.081048 9.791565 2.946811 8.431132 44 H 3.131292 8.473987 5.779869 8.548412 1.081036 45 H 9.104898 2.747008 11.315087 2.163252 9.557767 46 H 7.242835 4.021115 8.730740 2.146168 6.928790 47 H 10.834980 5.085873 13.139140 3.409993 10.907922 48 H 9.348610 5.891266 11.011173 3.410030 8.717579 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813223 6.126231 8.077307 7.504468 8.383432 33 H 5.683120 4.819738 6.764279 6.054504 6.927090 34 H 6.965085 6.346866 8.177154 7.655802 8.485123 35 H 6.172734 4.650598 7.109580 5.830331 6.966607 36 H 7.656124 6.331359 8.708011 7.563903 8.671660 37 H 6.517114 5.586019 7.614800 6.830790 7.755653 38 H 6.852658 5.113928 7.689453 6.183327 7.402096 39 H 8.698083 6.868172 9.566557 7.931482 9.229650 40 H 11.132538 10.166396 12.354932 11.488471 12.522100 41 H 11.131425 9.359369 12.045104 10.421789 11.726095 42 H 9.227382 8.454273 10.345834 9.660459 10.545997 43 H 2.935380 4.308818 4.267097 5.311023 5.297217 44 H 9.726283 8.140565 10.438748 8.973591 10.097073 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318473 0.000000 34 H 9.845523 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063127 2.488744 4.898481 4.857325 1.774752 38 H 8.563018 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870787 4.519248 6.127351 4.671392 6.490543 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823684 4.719348 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580336 5.216321 5.924738 44 H 11.079108 6.855832 4.775705 5.182992 7.043042 45 H 4.584757 6.848550 5.916257 7.000639 6.630347 46 H 4.602419 5.546945 4.307107 5.827725 3.809062 47 H 2.670549 8.961738 7.668965 9.029381 8.125001 48 H 2.672845 8.031246 6.531337 8.177535 6.058461 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250605 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499985 5.239777 4.198416 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084251 8.241199 3.660990 4.503366 6.693393 45 H 7.965639 6.714214 7.399032 9.219553 11.192503 46 H 5.501224 4.985441 4.180647 5.836434 9.387944 47 H 9.694047 8.522956 8.729782 10.630681 13.272385 48 H 7.810844 7.252993 6.257838 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448615 4.162932 9.269421 0.000000 45 H 11.588276 9.300121 2.293880 10.228302 0.000000 46 H 8.327660 7.851344 4.769598 7.336181 4.296035 47 H 13.103418 11.190450 4.728488 11.396054 2.463270 48 H 10.347336 10.043506 6.330154 8.910788 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836097062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292488258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3183 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3443 2641. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000000558 -0.000000359 2 9 0.000000111 -0.000000037 0.000000190 3 9 -0.000000197 0.000000870 0.000000499 4 8 -0.000000087 0.000000298 0.000000124 5 7 0.000000310 -0.000000002 0.000000596 6 7 -0.000000006 -0.000000212 -0.000000334 7 7 0.000000223 0.000000239 0.000000697 8 7 0.000000382 0.000000220 0.000001016 9 7 -0.000000049 -0.000000442 -0.000000633 10 6 -0.000000041 0.000000182 0.000000124 11 6 -0.000000067 -0.000000037 -0.000000226 12 6 0.000000162 -0.000000109 0.000000255 13 6 -0.000000039 0.000000332 0.000000267 14 6 -0.000000314 0.000000252 -0.000000386 15 6 -0.000000088 -0.000000222 -0.000000297 16 6 -0.000000018 0.000000241 0.000000226 17 6 -0.000000196 0.000000625 0.000000245 18 6 0.000000071 -0.000000441 -0.000000385 19 6 -0.000000089 0.000000416 0.000000292 20 6 -0.000000237 0.000000803 0.000000383 21 6 0.000000312 0.000000068 0.000000729 22 6 0.000000119 -0.000000675 -0.000000511 23 6 -0.000000143 0.000000698 0.000000450 24 6 -0.000000026 -0.000000455 -0.000000496 25 6 0.000000277 0.000000247 0.000000979 26 6 0.000000089 -0.000000697 -0.000000608 27 6 -0.000000022 -0.000000174 -0.000000378 28 6 0.000000077 -0.000000651 -0.000000772 29 6 -0.000000019 -0.000000200 -0.000000360 30 6 -0.000000010 -0.000000439 -0.000000570 31 6 -0.000000208 -0.000000468 -0.000000486 32 1 -0.000000077 -0.000000091 -0.000000210 33 1 0.000000216 -0.000000197 0.000000234 34 1 0.000000231 -0.000000236 0.000000262 35 1 -0.000000330 0.000000314 -0.000000388 36 1 -0.000000357 0.000000397 -0.000000332 37 1 -0.000000347 0.000000131 -0.000000624 38 1 -0.000000001 0.000000324 0.000000332 39 1 -0.000000223 0.000000706 0.000000267 40 1 0.000000010 0.000000332 0.000000356 41 1 -0.000000300 0.000001030 0.000000451 42 1 0.000000394 -0.000000133 0.000000772 43 1 0.000000217 -0.000000891 -0.000000522 44 1 0.000000271 0.000000460 0.000001113 45 1 0.000000131 -0.000000918 -0.000000655 46 1 -0.000000123 0.000000002 -0.000000281 47 1 0.000000074 -0.000000901 -0.000000735 48 1 -0.000000173 -0.000000002 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000415 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 0.000000030 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 5.55D-11 DEPred=-1.54D-12 R=-3.61D+01 Trust test=-3.61D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.65942452D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 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 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.102237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745739 -1.671830 2.621709 2 9 0 -3.554165 -0.958763 1.771970 3 9 0 -6.963783 -0.889621 -1.441929 4 8 0 -0.771347 0.245913 -1.229452 5 7 0 -2.101968 1.983030 0.745697 6 7 0 1.547138 -1.082995 0.259976 7 7 0 -1.827008 2.687795 -0.372885 8 7 0 -3.686372 3.488528 0.624272 9 7 0 8.584635 0.992328 -1.721468 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290950 12 6 0 -1.349059 0.787615 1.042878 13 6 0 -2.971508 -0.419823 -0.464532 14 6 0 -0.803573 -2.548626 -0.906782 15 6 0 0.480110 -1.430930 0.907701 16 6 0 -3.931949 -0.771247 0.483799 17 6 0 -3.423573 -0.236798 -1.772292 18 6 0 2.643293 -0.980271 1.083771 19 6 0 -5.275576 -0.934680 0.187756 20 6 0 -4.761709 -0.391414 -2.121647 21 6 0 -3.218926 2.462676 1.314806 22 6 0 2.395879 -1.261425 2.404873 23 6 0 -5.668769 -0.737684 -1.129734 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805268 3.579433 -0.398390 26 6 0 5.127246 -0.656787 1.224526 27 6 0 3.959573 -0.086082 -0.813444 28 6 0 6.326043 -0.253788 0.657965 29 6 0 5.153741 0.318146 -1.390283 30 6 0 6.345016 0.238216 -0.655517 31 6 0 7.579641 0.653819 -1.243924 32 1 0 -1.545338 -2.022939 1.050774 33 1 0 -0.293426 1.048740 1.149655 34 1 0 -1.717344 0.385043 1.985320 35 1 0 -0.124131 -2.144605 -1.658511 36 1 0 -1.791736 -2.677205 -1.356486 37 1 0 -0.434534 -3.527915 -0.590875 38 1 0 -0.965736 1.199982 -1.302744 39 1 0 -2.690566 0.027768 -2.526460 40 1 0 -5.988685 -1.203343 0.958389 41 1 0 -5.104449 -0.247472 -3.140511 42 1 0 -3.640792 2.041830 2.216519 43 1 0 3.077528 -1.238502 3.243620 44 1 0 -2.874536 4.321612 -1.181340 45 1 0 5.129670 -1.052005 2.235705 46 1 0 3.029791 -0.028323 -1.369638 47 1 0 7.251799 -0.321680 1.220371 48 1 0 5.173430 0.698157 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998686 3.437479 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881578 4.569558 6.350371 2.794802 1.350379 8 N 7.089616 4.594897 5.846264 4.737955 2.188973 9 N 9.349290 12.781289 15.664392 9.398596 11.012352 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595797 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875433 3.468087 5.732489 4.168685 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788782 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554349 25 C 7.021853 5.085915 6.193114 3.992476 2.086161 26 C 4.709569 8.703895 12.383746 6.452153 7.710996 27 C 4.964232 7.993884 10.970887 4.760765 6.591997 28 C 6.083331 9.967773 13.469718 7.361045 8.720231 29 C 6.283833 9.351896 12.177674 5.927710 7.744647 30 C 6.763164 10.262516 13.379633 7.139473 8.738382 31 C 8.188649 11.647217 14.626434 8.360956 9.972911 32 H 2.800027 2.384949 6.071039 3.308502 4.055946 33 H 3.263175 3.879402 7.413987 2.555991 2.075308 34 H 3.271467 2.285879 6.394992 3.353958 2.058681 35 H 4.393231 4.993953 6.957207 2.513475 5.170051 36 H 4.824478 3.980759 5.472918 3.098701 5.121837 37 H 3.893430 4.681418 7.093375 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418759 4.493945 4.503130 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761693 3.034581 5.746295 4.830502 2.129496 43 H 2.451894 6.798776 11.086207 6.084874 6.591287 44 H 7.968119 6.088209 6.629238 4.586616 3.127186 45 H 4.444326 8.696708 12.641319 6.965192 7.982991 46 H 4.883529 7.354175 10.030881 3.813595 5.903824 47 H 6.790836 10.838772 14.473878 8.408011 9.645204 48 H 7.106841 9.817251 12.278597 6.077092 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634641 12.740138 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016626 1.556886 12 C 3.535545 2.417334 3.596275 10.313186 1.549554 13 C 4.624162 3.312940 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066803 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269159 12.831145 2.571201 17 C 5.436372 3.613946 4.437413 12.071056 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824709 5.032819 4.720263 14.123171 3.861224 20 C 6.778789 4.599149 4.873435 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276194 3.504230 22 C 2.313608 6.414442 7.919998 7.772181 4.748265 23 C 7.356620 5.202486 4.986713 14.370199 4.327774 24 C 2.446590 6.672722 8.631300 5.392571 5.466035 25 C 6.412108 1.323881 1.352939 11.754725 4.038000 26 C 3.732182 7.880330 9.758268 4.832391 6.767392 27 C 2.822394 6.432185 8.561853 4.835151 5.497377 28 C 4.866611 8.728562 10.688990 3.509380 7.856298 29 C 4.206440 7.441854 9.605069 3.512156 6.788260 30 C 5.059976 8.535941 10.622200 2.592457 7.869071 31 C 6.455178 9.663375 11.766426 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712288 4.211968 9.330943 2.162198 34 H 3.973512 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747541 11.012164 2.760225 37 H 3.260154 6.373504 7.828250 10.151663 3.496611 38 H 3.737461 1.954486 4.043846 9.561801 1.929021 39 H 5.191932 3.529782 4.784935 11.344980 2.702396 40 H 7.569075 5.850881 5.236978 14.979462 4.725561 41 H 7.516982 5.197804 5.490194 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657721 7.743186 5.761916 44 H 7.130103 2.102444 2.147869 11.945228 4.873142 45 H 4.091332 8.317825 10.046678 5.636958 7.075455 46 H 2.442588 5.653256 7.839053 5.658782 4.695863 47 H 5.834818 9.696398 11.598129 3.486759 8.845932 48 H 4.840887 7.556560 9.770858 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366459 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480866 6.144154 4.781259 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919870 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132155 26 C 6.151214 6.637908 8.276406 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362871 4.108237 28 C 7.339019 7.754990 9.366537 7.651544 5.968497 29 C 6.549919 6.958957 8.211046 6.628857 5.493889 30 C 7.514188 7.898429 9.341686 7.676714 6.294983 31 C 8.887422 9.217866 10.634232 8.980400 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867493 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700772 6.235151 5.545710 43 H 4.950126 5.342573 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339365 6.839662 8.562711 6.878842 4.850318 46 H 4.528530 5.065601 6.081782 4.610948 3.695193 47 H 8.283084 8.673915 10.361686 8.623982 6.869058 48 H 7.013780 7.379102 8.447621 6.965358 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105997 6.802417 4.128206 4.726015 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579966 4.102868 7.257721 5.179113 4.750253 26 C 9.090148 9.070492 2.508880 10.458051 10.443119 27 C 8.026731 7.446673 2.476205 9.327941 8.824136 28 C 10.272511 10.047957 3.777795 11.631091 11.431685 29 C 9.340702 8.603732 3.756219 10.622167 9.967674 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697012 13.031870 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470816 3.570090 5.448029 5.721977 34 H 2.914798 4.173434 4.657470 4.199276 5.170902 35 H 4.579857 3.813003 4.066254 5.604464 4.979489 36 H 3.405854 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035185 4.196732 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598906 7.064413 3.955756 5.098707 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461504 4.629230 7.980421 5.938689 5.163160 45 H 9.233685 9.480853 2.741198 10.605518 10.828771 46 H 7.242443 6.469273 2.659850 8.498593 7.836123 47 H 11.216990 11.087236 4.657331 12.584800 12.469897 48 H 9.665539 8.670940 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825190 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638333 5.231826 7.962366 0.000000 26 C 8.910544 3.036309 11.050024 1.402751 9.138063 27 C 7.909264 3.766183 9.655547 1.402996 7.705280 28 C 9.945705 4.417375 12.136949 2.424392 9.959433 29 C 9.056383 4.950157 10.877012 2.424381 8.658272 30 C 10.014958 5.216377 12.062682 2.800118 9.744616 31 C 11.244026 6.622179 13.321775 4.229539 10.822222 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760957 6.105836 4.568850 3.887184 34 H 2.649698 4.450336 5.155370 5.915379 4.131559 35 H 6.296461 4.862258 5.744741 4.853032 6.445232 36 H 5.965824 5.804168 4.341031 6.371067 6.410205 37 H 6.875437 4.703480 5.955919 5.380500 7.494787 38 H 3.677340 5.577222 5.089499 5.509244 3.140625 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608502 8.508620 2.163202 9.947130 5.903384 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883921 4.799562 8.189710 3.146438 43 H 7.554097 1.081048 9.791565 2.946808 8.431134 44 H 3.131292 8.473990 5.779869 8.548411 1.081036 45 H 9.104949 2.747014 11.315090 2.163251 9.557820 46 H 7.242774 4.021109 8.730732 2.146168 6.928719 47 H 10.835019 5.085874 13.139144 3.409993 10.907963 48 H 9.348557 5.891260 11.011168 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813218 6.126236 8.077304 7.504472 8.383432 33 H 5.683143 4.819707 6.764296 6.054476 6.927085 34 H 6.965101 6.346844 8.177167 7.655781 8.485118 35 H 6.172719 4.650622 7.109570 5.830353 6.966612 36 H 7.656110 6.331379 8.708001 7.563922 8.671664 37 H 6.517090 5.586047 7.614782 6.830817 7.755657 38 H 6.852672 5.113907 7.689465 6.183308 7.402094 39 H 8.698086 6.868168 9.566560 7.931480 9.229651 40 H 11.132541 10.166390 12.354935 11.488466 12.522099 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227409 8.454243 10.345857 9.660431 10.545993 43 H 2.935384 4.308809 4.267098 5.311014 5.297210 44 H 9.726313 8.140525 10.438773 8.973551 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206775 3.061839 4.255809 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488744 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856729 5.778098 6.575076 6.176301 5.531637 42 H 11.823678 4.719346 3.650929 2.549127 6.701418 43 H 6.632341 5.176370 4.580338 5.216322 5.924738 44 H 11.079099 6.855831 4.775705 5.182992 7.043038 45 H 4.584758 6.848541 5.916300 7.000672 6.630318 46 H 4.602419 5.546953 4.307049 5.827685 3.809110 47 H 2.670548 8.961733 7.668994 9.029404 8.124983 48 H 2.672844 8.031253 6.531294 8.177502 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014509 6.217109 6.009884 4.953523 0.000000 41 H 4.478886 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239773 4.198409 43 H 6.851318 5.681491 6.554663 8.256401 9.349851 44 H 7.084248 8.241197 3.660988 4.503364 6.693392 45 H 7.965611 6.714168 7.399056 9.219556 11.192509 46 H 5.501260 4.985495 4.180603 5.836426 9.387933 47 H 9.694029 8.522926 8.729802 10.630686 13.272391 48 H 7.810874 7.253036 6.257806 7.893426 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006743 0.000000 43 H 10.425162 7.546611 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588276 9.300171 2.293897 10.228356 0.000000 46 H 8.327657 7.851288 4.769587 7.336107 4.296035 47 H 13.103421 11.190488 4.728492 11.396097 2.463271 48 H 10.347335 10.043458 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838930205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295321008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2196 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000091 -0.000000610 -0.000000400 2 9 0.000000078 -0.000000037 0.000000133 3 9 -0.000000205 0.000000874 0.000000508 4 8 -0.000000059 0.000000265 0.000000126 5 7 0.000000270 -0.000000012 0.000000612 6 7 -0.000000021 -0.000000148 -0.000000320 7 7 0.000000197 0.000000219 0.000000662 8 7 0.000000411 0.000000174 0.000000946 9 7 -0.000000032 -0.000000394 -0.000000607 10 6 0.000000010 0.000000100 0.000000113 11 6 -0.000000141 0.000000083 -0.000000197 12 6 0.000000199 -0.000000082 0.000000310 13 6 -0.000000084 0.000000340 0.000000176 14 6 -0.000000271 0.000000197 -0.000000407 15 6 -0.000000039 -0.000000263 -0.000000291 16 6 -0.000000037 0.000000226 0.000000277 17 6 -0.000000179 0.000000629 0.000000305 18 6 0.000000038 -0.000000464 -0.000000474 19 6 -0.000000010 0.000000415 0.000000367 20 6 -0.000000232 0.000000809 0.000000403 21 6 0.000000360 0.000000037 0.000000808 22 6 0.000000149 -0.000000659 -0.000000469 23 6 -0.000000168 0.000000696 0.000000368 24 6 -0.000000065 -0.000000451 -0.000000477 25 6 0.000000213 0.000000394 0.000001019 26 6 0.000000065 -0.000000696 -0.000000576 27 6 -0.000000098 -0.000000232 -0.000000389 28 6 0.000000069 -0.000000696 -0.000000561 29 6 -0.000000142 -0.000000206 -0.000000430 30 6 -0.000000018 -0.000000414 -0.000000538 31 6 -0.000000010 -0.000000485 -0.000000648 32 1 -0.000000052 -0.000000059 -0.000000242 33 1 0.000000211 -0.000000214 0.000000245 34 1 0.000000232 -0.000000248 0.000000239 35 1 -0.000000333 0.000000316 -0.000000384 36 1 -0.000000352 0.000000411 -0.000000320 37 1 -0.000000359 0.000000143 -0.000000608 38 1 -0.000000024 0.000000325 0.000000335 39 1 -0.000000216 0.000000700 0.000000277 40 1 -0.000000011 0.000000327 0.000000345 41 1 -0.000000312 0.000001031 0.000000447 42 1 0.000000398 -0.000000118 0.000000753 43 1 0.000000207 -0.000000902 -0.000000498 44 1 0.000000296 0.000000452 0.000001103 45 1 0.000000131 -0.000000861 -0.000000675 46 1 -0.000000109 -0.000000033 -0.000000270 47 1 0.000000106 -0.000000865 -0.000000735 48 1 -0.000000153 -0.000000015 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.55D-11 DEPred=-1.10D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.24531329D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 -0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.459971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671841 2.621703 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963783 -0.889613 -1.441933 4 8 0 -0.771347 0.245917 -1.229451 5 7 0 -2.101968 1.983027 0.745706 6 7 0 1.547138 -1.082995 0.259974 7 7 0 -1.827008 2.687796 -0.372873 8 7 0 -3.686369 3.488528 0.624291 9 7 0 8.584636 0.992323 -1.721472 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290944 12 6 0 -1.349060 0.787610 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803572 -2.548623 -0.906791 15 6 0 0.480110 -1.430934 0.907696 16 6 0 -3.931949 -0.771250 0.483796 17 6 0 -3.423573 -0.236789 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187752 20 6 0 -4.761710 -0.391403 -2.121648 21 6 0 -3.218924 2.462673 1.314819 22 6 0 2.395878 -1.261432 2.404870 23 6 0 -5.668769 -0.737678 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579437 -0.398372 26 6 0 5.127239 -0.656740 1.224542 27 6 0 3.959579 -0.086128 -0.813461 28 6 0 6.326035 -0.253744 0.657980 29 6 0 5.153748 0.318098 -1.390302 30 6 0 6.345016 0.238213 -0.655520 31 6 0 7.579641 0.653814 -1.243929 32 1 0 -1.545339 -2.022943 1.050766 33 1 0 -0.293426 1.048734 1.149661 34 1 0 -1.717345 0.385034 1.985322 35 1 0 -0.124129 -2.144599 -1.658519 36 1 0 -1.791735 -2.677199 -1.356497 37 1 0 -0.434535 -3.527913 -0.590888 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027780 -2.526459 40 1 0 -5.988685 -1.203348 0.958384 41 1 0 -5.104449 -0.247456 -3.140511 42 1 0 -3.640789 2.041823 2.216531 43 1 0 3.077525 -1.238516 3.243618 44 1 0 -2.874534 4.321619 -1.181319 45 1 0 5.129658 -1.051918 2.235736 46 1 0 3.029803 -0.028403 -1.369667 47 1 0 7.251786 -0.321599 1.220399 48 1 0 5.173442 0.698072 -2.406832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998685 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089615 4.594901 5.846267 4.737957 2.188973 9 N 9.349292 12.781290 15.664391 9.398596 11.012355 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604723 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875431 3.468091 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788779 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085917 6.193115 3.992477 2.086161 26 C 4.709569 8.703889 12.383745 6.452146 7.710972 27 C 4.964234 7.993891 10.970889 4.760773 6.592022 28 C 6.083332 9.967768 13.469716 7.361038 8.720211 29 C 6.283835 9.351902 12.177675 5.927717 7.744671 30 C 6.763166 10.262517 13.379632 7.139472 8.738383 31 C 8.188651 11.647218 14.626433 8.360956 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957210 2.513476 5.170052 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761691 3.034586 5.746300 4.830504 2.129496 43 H 2.451893 6.798774 11.086207 6.084874 6.591286 44 H 7.968118 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696698 12.641318 6.965182 7.982950 46 H 4.883532 7.354188 10.030885 3.813613 5.903873 47 H 6.790837 10.838764 14.473875 8.408002 9.645172 48 H 7.106843 9.817261 12.278599 6.077103 8.032508 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634645 12.740141 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535544 2.417334 3.596275 10.313189 1.549554 13 C 4.624162 3.312940 4.119680 11.709761 1.531703 14 C 3.005868 5.362143 6.863084 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269163 12.831146 2.571201 17 C 5.436372 3.613944 4.437416 12.071055 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371307 19 C 6.824709 5.032819 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873438 13.423851 3.838359 21 C 6.033226 2.199185 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919994 7.772184 4.748264 23 C 7.356620 5.202485 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631297 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754728 4.038002 26 C 3.732185 7.880306 9.758239 4.832391 6.767385 27 C 2.822389 6.432213 8.561881 4.835151 5.497384 28 C 4.866613 8.728542 10.688965 3.509380 7.856292 29 C 4.206436 7.441880 9.605096 3.512157 6.788267 30 C 5.059975 8.535943 10.622200 2.592457 7.869071 31 C 6.455178 9.663378 11.766428 1.163035 9.183521 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330947 2.162198 34 H 3.973511 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282493 7.045062 9.256718 2.813203 36 H 4.037640 5.454534 6.747544 11.012160 2.760224 37 H 3.260156 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043848 9.561802 1.929021 39 H 5.191933 3.529780 4.784937 11.344978 2.702396 40 H 7.569075 5.850881 5.236982 14.979462 4.725561 41 H 7.516983 5.197802 5.490197 13.818168 4.710258 42 H 6.364526 3.226778 2.151805 12.886828 3.901786 43 H 3.356844 7.249096 8.657718 7.743193 5.761916 44 H 7.130103 2.102444 2.147869 11.945231 4.873143 45 H 4.091339 8.317783 10.046628 5.636957 7.075445 46 H 2.442579 5.653313 7.839109 5.658782 4.695878 47 H 5.834822 9.696364 11.598088 3.486759 8.845923 48 H 4.840882 7.556606 9.770906 3.491783 7.107909 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476763 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132155 26 C 6.151218 6.637891 8.276401 6.579994 4.721819 27 C 5.188901 5.691315 6.947883 5.362854 4.108235 28 C 7.339021 7.754976 9.366533 7.651554 5.968499 29 C 6.549915 6.958974 8.211051 6.628841 5.493887 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700776 6.235153 5.545710 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979218 45 H 6.339373 6.839631 8.562704 6.878868 4.850324 46 H 4.528521 5.065639 6.081793 4.610914 3.695187 47 H 8.283088 8.673892 10.361679 8.623999 6.869061 48 H 7.013773 7.379131 8.447628 6.965332 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802414 4.128210 4.726018 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257719 5.179115 4.750254 26 C 9.090144 9.070489 2.508881 10.458047 10.443117 27 C 8.026736 7.446677 2.476205 9.327946 8.824139 28 C 10.272507 10.047954 3.777796 11.631087 11.431683 29 C 9.340707 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697013 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570087 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199276 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885441 4.845001 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598910 7.064410 3.955762 5.098711 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233678 9.480849 2.741200 10.605513 10.828769 46 H 7.242454 6.469281 2.659850 8.498601 7.836128 47 H 11.216983 11.087231 4.657331 12.584794 12.469893 48 H 9.665546 8.670944 4.626316 10.889432 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807846 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962364 0.000000 26 C 8.910518 3.036307 11.050022 1.402751 9.138036 27 C 7.909290 3.766186 9.655550 1.402996 7.705310 28 C 9.945683 4.417375 12.136946 2.424393 9.959409 29 C 9.056407 4.950161 10.877014 2.424381 8.658300 30 C 10.014959 5.216379 12.062681 2.800119 9.744618 31 C 11.244028 6.622183 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760954 6.105836 4.568849 3.887185 34 H 2.649698 4.450334 5.155369 5.915378 4.131559 35 H 6.296463 4.862257 5.744743 4.853031 6.445235 36 H 5.965826 5.804169 4.341032 6.371067 6.410206 37 H 6.875439 4.703482 5.955919 5.380501 7.494788 38 H 3.677341 5.577221 5.089498 5.509243 3.140626 39 H 4.578567 7.200833 3.377344 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545266 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883917 4.799567 8.189707 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104903 2.747009 11.315087 2.163252 9.557772 46 H 7.242825 4.021114 8.730738 2.146168 6.928777 47 H 10.834983 5.085873 13.139140 3.409993 10.907924 48 H 9.348599 5.891265 11.011171 3.410030 8.717566 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683121 4.819732 6.764279 6.054497 6.927087 34 H 6.965085 6.346862 8.177154 7.655797 8.485120 35 H 6.172732 4.650602 7.109580 5.830334 6.966608 36 H 7.656122 6.331362 8.708010 7.563906 8.671661 37 H 6.517112 5.586024 7.614800 6.830795 7.755655 38 H 6.852658 5.113923 7.689453 6.183322 7.402094 39 H 8.698083 6.868171 9.566557 7.931482 9.229650 40 H 11.132538 10.166395 12.354932 11.488469 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227384 8.454267 10.345835 9.660453 10.545994 43 H 2.935380 4.308817 4.267097 5.311022 5.297216 44 H 9.726284 8.140556 10.438747 8.973581 10.097067 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845520 2.588694 1.779431 0.000000 35 H 8.206770 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467151 39 H 10.368894 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531640 42 H 11.823680 4.719348 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580336 5.216321 5.924738 44 H 11.079101 6.855832 4.775705 5.182992 7.043041 45 H 4.584758 6.848550 5.916261 7.000643 6.630344 46 H 4.602419 5.546946 4.307097 5.827718 3.809069 47 H 2.670549 8.961738 7.668966 9.029383 8.124999 48 H 2.672845 8.031246 6.531329 8.177528 6.058466 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014509 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499984 5.239775 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084250 8.241199 3.660989 4.503365 6.693394 45 H 7.965636 6.714209 7.399034 9.219553 11.192503 46 H 5.501229 4.985449 4.180640 5.836433 9.387941 47 H 9.694045 8.522954 8.729783 10.630681 13.272385 48 H 7.810848 7.253000 6.257831 7.893429 11.812415 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425162 7.546607 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300126 2.293882 10.228307 0.000000 46 H 8.327660 7.851334 4.769597 7.336167 4.296035 47 H 13.103418 11.190453 4.728489 11.396055 2.463270 48 H 10.347335 10.043497 6.330152 8.910774 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837122479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293513620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2660 3. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000000531 -0.000000380 2 9 0.000000107 -0.000000039 0.000000187 3 9 -0.000000205 0.000000867 0.000000498 4 8 -0.000000126 0.000000349 0.000000124 5 7 0.000000347 0.000000173 0.000000311 6 7 0.000000084 -0.000000190 -0.000000409 7 7 0.000000062 0.000000184 0.000000917 8 7 0.000000178 0.000000394 0.000001044 9 7 -0.000000043 -0.000000451 -0.000000644 10 6 -0.000000032 0.000000208 0.000000133 11 6 -0.000000082 -0.000000037 -0.000000250 12 6 0.000000135 -0.000000003 0.000000314 13 6 -0.000000051 0.000000309 0.000000220 14 6 -0.000000329 0.000000240 -0.000000389 15 6 -0.000000177 -0.000000258 -0.000000197 16 6 0.000000013 0.000000245 0.000000221 17 6 -0.000000172 0.000000623 0.000000279 18 6 0.000000119 -0.000000437 -0.000000242 19 6 -0.000000088 0.000000412 0.000000301 20 6 -0.000000220 0.000000804 0.000000383 21 6 0.000000479 -0.000000215 0.000000880 22 6 0.000000115 -0.000000673 -0.000000572 23 6 -0.000000147 0.000000704 0.000000434 24 6 -0.000000033 -0.000000454 -0.000000511 25 6 0.000000581 0.000000117 0.000000815 26 6 -0.000000039 -0.000000716 -0.000000628 27 6 -0.000000032 -0.000000204 -0.000000282 28 6 0.000000055 -0.000000744 -0.000000565 29 6 -0.000000231 -0.000000192 -0.000000450 30 6 -0.000000104 -0.000000474 -0.000000553 31 6 0.000000063 -0.000000355 -0.000000592 32 1 -0.000000073 -0.000000093 -0.000000213 33 1 0.000000174 -0.000000222 0.000000235 34 1 0.000000241 -0.000000243 0.000000251 35 1 -0.000000320 0.000000324 -0.000000397 36 1 -0.000000355 0.000000399 -0.000000334 37 1 -0.000000344 0.000000126 -0.000000618 38 1 0.000000018 0.000000281 0.000000326 39 1 -0.000000237 0.000000700 0.000000275 40 1 -0.000000000 0.000000330 0.000000360 41 1 -0.000000303 0.000001030 0.000000451 42 1 0.000000350 -0.000000121 0.000000798 43 1 0.000000171 -0.000000899 -0.000000571 44 1 0.000000233 0.000000504 0.000001101 45 1 0.000000151 -0.000000909 -0.000000690 46 1 -0.000000104 0.000000012 -0.000000287 47 1 0.000000136 -0.000000897 -0.000000734 48 1 -0.000000137 0.000000021 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001101 RMS 0.000000420 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 0.000000048 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.41D-11 DEPred=-8.46D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.44584700D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 -0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04324 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 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-0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95724 0.00000 0.00000 0.00006 0.00006 -2.95718 D90 0.18734 0.00000 0.00000 0.00006 0.00006 0.18740 D91 0.20193 0.00000 0.00000 0.00007 0.00007 0.20200 D92 -2.93667 0.00000 0.00000 0.00007 0.00007 -2.93660 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.937768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671827 2.621712 2 9 0 -3.554165 -0.958759 1.771972 3 9 0 -6.963783 -0.889627 -1.441927 4 8 0 -0.771347 0.245910 -1.229453 5 7 0 -2.101968 1.983032 0.745691 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827006 2.687794 -0.372892 8 7 0 -3.686371 3.488529 0.624261 9 7 0 8.584635 0.992333 -1.721466 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290954 12 6 0 -1.349060 0.787617 1.042876 13 6 0 -2.971508 -0.419825 -0.464532 14 6 0 -0.803573 -2.548628 -0.906776 15 6 0 0.480110 -1.430928 0.907704 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423573 -0.236802 -1.772291 18 6 0 2.643293 -0.980270 1.083772 19 6 0 -5.275576 -0.934681 0.187758 20 6 0 -4.761710 -0.391420 -2.121646 21 6 0 -3.218926 2.462680 1.314798 22 6 0 2.395880 -1.261423 2.404874 23 6 0 -5.668769 -0.737688 -1.129732 24 6 0 3.928009 -0.574166 0.501538 25 6 0 -2.805266 3.579432 -0.398400 26 6 0 5.127250 -0.656811 1.224518 27 6 0 3.959568 -0.086058 -0.813434 28 6 0 6.326046 -0.253811 0.657957 29 6 0 5.153737 0.318171 -1.390273 30 6 0 6.345015 0.238218 -0.655515 31 6 0 7.579640 0.653822 -1.243922 32 1 0 -1.545338 -2.022937 1.050778 33 1 0 -0.293426 1.048742 1.149653 34 1 0 -1.717345 0.385048 1.985319 35 1 0 -0.124131 -2.144608 -1.658507 36 1 0 -1.791736 -2.677208 -1.356480 37 1 0 -0.434534 -3.527916 -0.590868 38 1 0 -0.965736 1.199979 -1.302747 39 1 0 -2.690567 0.027762 -2.526460 40 1 0 -5.988684 -1.203343 0.958392 41 1 0 -5.104449 -0.247481 -3.140510 42 1 0 -3.640793 2.041835 2.216512 43 1 0 3.077529 -1.238499 3.243620 44 1 0 -2.874533 4.321609 -1.181352 45 1 0 5.129676 -1.052049 2.235688 46 1 0 3.029784 -0.028282 -1.369622 47 1 0 7.251805 -0.321722 1.220356 48 1 0 5.173423 0.698201 -2.406783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998689 3.437480 6.055996 2.947769 0.000000 6 N 2.562567 5.322110 8.681569 3.059374 4.790868 7 N 5.881579 4.569559 6.350374 2.794801 1.350378 8 N 7.089619 4.594899 5.846264 4.737954 2.188973 9 N 9.349289 12.781288 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402097 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607568 18 C 2.538546 6.235588 9.933945 4.302824 5.604727 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875436 3.468088 5.732489 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788784 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021855 5.085916 6.193117 3.992474 2.086161 26 C 4.709569 8.703898 12.383747 6.452156 7.711007 27 C 4.964231 7.993880 10.970885 4.760760 6.591982 28 C 6.083331 9.967775 13.469719 7.361048 8.720240 29 C 6.283832 9.351892 12.177673 5.927706 7.744634 30 C 6.763163 10.262515 13.379633 7.139473 8.738379 31 C 8.188648 11.647216 14.626435 8.360956 9.972908 32 H 2.800027 2.384948 6.071038 3.308502 4.055947 33 H 3.263177 3.879402 7.413988 2.555991 2.075308 34 H 3.271470 2.285878 6.394992 3.353958 2.058681 35 H 4.393231 4.993952 6.957206 2.513474 5.170051 36 H 4.824478 3.980758 5.472916 3.098702 5.121837 37 H 3.893429 4.681418 7.093374 3.842264 5.910776 38 H 5.155366 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503130 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393760 42 H 5.761697 3.034581 5.746294 4.830501 2.129497 43 H 2.451894 6.798777 11.086208 6.084875 6.591290 44 H 7.968121 6.088211 6.629241 4.586614 3.127186 45 H 4.444326 8.696713 12.641320 6.965198 7.983012 46 H 4.883528 7.354168 10.030878 3.813584 5.903796 47 H 6.790837 10.838776 14.473880 8.408016 9.645220 48 H 7.106840 9.817245 12.278595 6.077085 8.032446 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599965 10.634637 12.740134 0.000000 10 C 3.179292 2.946703 4.380057 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269160 12.831145 2.571201 17 C 5.436371 3.613947 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824708 5.032821 4.720265 14.123171 3.861224 20 C 6.778788 4.599150 4.873435 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276191 3.504229 22 C 2.313608 6.414443 7.920001 7.772180 4.748266 23 C 7.356619 5.202488 4.986713 14.370200 4.327774 24 C 2.446590 6.672721 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754720 4.038000 26 C 3.732180 7.880341 9.758282 4.832391 6.767395 27 C 2.822396 6.432168 8.561836 4.835151 5.497372 28 C 4.866610 8.728571 10.689001 3.509381 7.856301 29 C 4.206441 7.441838 9.605052 3.512157 6.788257 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455179 9.663371 11.766422 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330941 2.162197 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282490 7.045057 9.256725 2.813201 36 H 4.037640 5.454534 6.747540 11.012167 2.760225 37 H 3.260154 6.373503 7.828249 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929022 39 H 5.191932 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850883 5.236979 14.979461 4.725561 41 H 7.516982 5.197805 5.490193 13.818170 4.710258 42 H 6.364528 3.226779 2.151805 12.886823 3.901783 43 H 3.356844 7.249097 8.657724 7.743184 5.761917 44 H 7.130102 2.102444 2.147869 11.945222 4.873142 45 H 4.091328 8.317845 10.046703 5.636959 7.075461 46 H 2.442592 5.653225 7.839023 5.658782 4.695854 47 H 5.834817 9.696414 11.598148 3.486760 8.845937 48 H 4.840890 7.556534 9.770830 3.491782 7.107892 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643928 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525109 3.396478 5.990203 5.385980 22 C 3.912638 4.480869 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196089 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466710 6.132154 26 C 6.151212 6.637917 8.276408 6.579973 4.721815 27 C 5.188907 5.691285 6.947874 5.362880 4.108238 28 C 7.339017 7.754997 9.366539 7.651539 5.968496 29 C 6.549921 6.958947 8.211043 6.628864 5.493890 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634232 8.980402 7.705778 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237675 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580768 4.896371 40 H 5.168283 5.049473 3.426655 5.672215 6.472995 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545711 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796294 7.180837 6.979217 45 H 6.339361 6.839678 8.562715 6.878828 4.850315 46 H 4.528533 5.065581 6.081776 4.610965 3.695195 47 H 8.283082 8.673927 10.361689 8.623974 6.869057 48 H 7.013783 7.379086 8.447616 6.965371 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414269 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257722 5.179115 4.750254 26 C 9.090150 9.070493 2.508880 10.458053 10.443120 27 C 8.026727 7.446671 2.476205 9.327939 8.824135 28 C 10.272513 10.047959 3.777795 11.631092 11.431687 29 C 9.340699 8.603730 3.756219 10.622165 9.967673 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803245 33 H 4.122446 4.470817 3.570091 5.448030 5.721977 34 H 2.914797 4.173434 4.657472 4.199276 5.170901 35 H 4.579856 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190252 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984458 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316698 4.598904 7.064415 3.955756 5.098705 43 H 7.547696 8.272067 2.218149 8.899717 9.537153 44 H 5.461506 4.629230 7.980421 5.938692 5.163161 45 H 9.233689 9.480855 2.741197 10.605520 10.828772 46 H 7.242437 6.469269 2.659850 8.498588 7.836120 47 H 11.216993 11.087238 4.657330 12.584802 12.469899 48 H 9.665534 8.670937 4.626316 10.889423 9.998771 21 22 23 24 25 21 C 0.000000 22 C 6.825194 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807849 2.538194 9.735806 0.000000 25 C 2.086456 7.638335 5.231828 7.962365 0.000000 26 C 8.910557 3.036310 11.050025 1.402751 9.138076 27 C 7.909249 3.766180 9.655545 1.402996 7.705262 28 C 9.945716 4.417375 12.136950 2.424392 9.959443 29 C 9.056369 4.950155 10.877010 2.424381 8.658254 30 C 10.014956 5.216376 12.062681 2.800118 9.744613 31 C 11.244023 6.622179 13.321775 4.229539 10.822217 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760960 6.105836 4.568851 3.887184 34 H 2.649698 4.450339 5.155369 5.915380 4.131559 35 H 6.296459 4.862257 5.744740 4.853032 6.445230 36 H 5.965823 5.804168 4.341029 6.371067 6.410204 37 H 6.875437 4.703478 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089500 5.509244 3.140623 39 H 4.578564 7.200833 3.377343 7.303193 4.141999 40 H 4.608503 8.508620 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239339 42 H 1.080819 6.883925 4.799561 8.189711 3.146438 43 H 7.554100 1.081048 9.791566 2.946807 8.431136 44 H 3.131292 8.473992 5.779871 8.548410 1.081036 45 H 9.104972 2.747016 11.315091 2.163251 9.557842 46 H 7.242747 4.021106 8.730729 2.146168 6.928686 47 H 10.835037 5.085875 13.139147 3.409993 10.907981 48 H 9.348533 5.891258 11.011165 3.410030 8.717487 26 27 28 29 30 26 C 0.000000 27 C 2.417124 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813216 6.126237 8.077302 7.504473 8.383432 33 H 5.683154 4.819694 6.764305 6.054464 6.927083 34 H 6.965111 6.346835 8.177174 7.655773 8.485117 35 H 6.172712 4.650632 7.109565 5.830362 6.966614 36 H 7.656103 6.331387 8.707996 7.563929 8.671666 37 H 6.517079 5.586059 7.614774 6.830828 7.755658 38 H 6.852679 5.113897 7.689470 6.183299 7.402093 39 H 8.698088 6.868167 9.566562 7.931479 9.229652 40 H 11.132543 10.166387 12.354937 11.488463 12.522098 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227422 8.454230 10.345867 9.660418 10.545992 43 H 2.935386 4.308806 4.267098 5.311010 5.297208 44 H 9.726325 8.140506 10.438783 8.973532 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876505 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206777 3.061839 4.255809 4.713275 0.000000 36 H 9.946413 2.506726 4.733745 4.533273 1.776454 37 H 9.063135 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279432 4.505828 4.629359 3.472625 40 H 13.870785 4.519247 6.127351 4.671392 6.490541 41 H 12.856730 5.778097 6.575076 6.176301 5.531635 42 H 11.823676 4.719347 3.650930 2.549127 6.701417 43 H 6.632339 5.176370 4.580340 5.216325 5.924738 44 H 11.079094 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848537 5.916320 7.000688 6.630304 46 H 4.602419 5.546957 4.307024 5.827667 3.809130 47 H 2.670549 8.961731 7.669008 9.029415 8.124974 48 H 2.672845 8.031256 6.531275 8.177488 6.058511 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250602 4.754099 2.505922 4.300761 42 H 6.201181 7.013102 4.499981 5.239771 4.198408 43 H 6.851317 5.681490 6.554664 8.256402 9.349852 44 H 7.084248 8.241196 3.660986 4.503364 6.693395 45 H 7.965599 6.714147 7.399068 9.219558 11.192511 46 H 5.501276 4.985519 4.180583 5.836422 9.387928 47 H 9.694021 8.522912 8.729811 10.630688 13.272394 48 H 7.810887 7.253054 6.257791 7.893424 11.812405 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546615 0.000000 44 H 5.448615 4.162932 9.269424 0.000000 45 H 11.588277 9.300195 2.293904 10.228379 0.000000 46 H 8.327655 7.851264 4.769582 7.336072 4.296034 47 H 13.103422 11.190506 4.728494 11.396116 2.463272 48 H 10.347334 10.043437 6.330137 8.910688 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838991452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295382179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3343 2938. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000042 -0.000000641 -0.000000378 2 9 0.000000070 -0.000000039 0.000000129 3 9 -0.000000197 0.000000878 0.000000515 4 8 -0.000000044 0.000000213 0.000000153 5 7 0.000000160 -0.000000100 0.000000832 6 7 -0.000000218 -0.000000180 -0.000000275 7 7 0.000000323 0.000000228 0.000000507 8 7 0.000000561 -0.000000028 0.000000999 9 7 -0.000000111 -0.000000412 -0.000000559 10 6 0.000000028 0.000000030 0.000000070 11 6 -0.000000166 0.000000123 -0.000000166 12 6 0.000000233 -0.000000159 0.000000297 13 6 -0.000000111 0.000000372 0.000000154 14 6 -0.000000241 0.000000194 -0.000000427 15 6 0.000000173 -0.000000214 -0.000000413 16 6 -0.000000042 0.000000236 0.000000265 17 6 -0.000000174 0.000000625 0.000000339 18 6 -0.000000112 -0.000000469 -0.000000667 19 6 0.000000028 0.000000413 0.000000413 20 6 -0.000000215 0.000000812 0.000000407 21 6 0.000000257 0.000000217 0.000000732 22 6 0.000000152 -0.000000686 -0.000000307 23 6 -0.000000202 0.000000691 0.000000329 24 6 0.000000070 -0.000000444 -0.000000421 25 6 -0.000000006 0.000000569 0.000001083 26 6 0.000000140 -0.000000671 -0.000000580 27 6 -0.000000149 -0.000000229 -0.000000466 28 6 0.000000041 -0.000000679 -0.000000587 29 6 -0.000000034 -0.000000197 -0.000000421 30 6 0.000000008 -0.000000412 -0.000000511 31 6 -0.000000001 -0.000000498 -0.000000672 32 1 -0.000000047 -0.000000051 -0.000000250 33 1 0.000000253 -0.000000199 0.000000249 34 1 0.000000226 -0.000000244 0.000000231 35 1 -0.000000351 0.000000303 -0.000000361 36 1 -0.000000341 0.000000413 -0.000000313 37 1 -0.000000368 0.000000157 -0.000000607 38 1 -0.000000039 0.000000350 0.000000341 39 1 -0.000000211 0.000000703 0.000000277 40 1 -0.000000019 0.000000327 0.000000336 41 1 -0.000000321 0.000001032 0.000000443 42 1 0.000000456 -0.000000089 0.000000664 43 1 0.000000249 -0.000000901 -0.000000438 44 1 0.000000324 0.000000424 0.000001108 45 1 0.000000120 -0.000000846 -0.000000674 46 1 -0.000000130 -0.000000047 -0.000000267 47 1 0.000000094 -0.000000850 -0.000000751 48 1 -0.000000155 -0.000000025 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001108 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000054 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 5.28D-11 DEPred=-1.94D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.40125208D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.603591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671846 2.621702 2 9 0 -3.554165 -0.958773 1.771965 3 9 0 -6.963783 -0.889610 -1.441933 4 8 0 -0.771346 0.245917 -1.229451 5 7 0 -2.101967 1.983026 0.745707 6 7 0 1.547138 -1.082996 0.259973 7 7 0 -1.827008 2.687796 -0.372872 8 7 0 -3.686367 3.488529 0.624295 9 7 0 8.584635 0.992324 -1.721472 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600218 0.290943 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464534 14 6 0 -0.803573 -2.548623 -0.906794 15 6 0 0.480110 -1.430935 0.907695 16 6 0 -3.931950 -0.771250 0.483796 17 6 0 -3.423573 -0.236788 -1.772293 18 6 0 2.643291 -0.980273 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218922 2.462672 1.314822 22 6 0 2.395877 -1.261436 2.404869 23 6 0 -5.668770 -0.737676 -1.129737 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805265 3.579437 -0.398368 26 6 0 5.127237 -0.656729 1.224546 27 6 0 3.959580 -0.086138 -0.813465 28 6 0 6.326033 -0.253732 0.657984 29 6 0 5.153748 0.318088 -1.390306 30 6 0 6.345015 0.238214 -0.655520 31 6 0 7.579640 0.653815 -1.243929 32 1 0 -1.545339 -2.022945 1.050764 33 1 0 -0.293425 1.048732 1.149661 34 1 0 -1.717345 0.385031 1.985322 35 1 0 -0.124129 -2.144599 -1.658520 36 1 0 -1.791735 -2.677199 -1.356499 37 1 0 -0.434536 -3.527914 -0.590890 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690567 0.027782 -2.526459 40 1 0 -5.988686 -1.203347 0.958383 41 1 0 -5.104449 -0.247452 -3.140511 42 1 0 -3.640787 2.041822 2.216534 43 1 0 3.077524 -1.238522 3.243617 44 1 0 -2.874533 4.321620 -1.181315 45 1 0 5.129655 -1.051897 2.235744 46 1 0 3.029805 -0.028421 -1.369674 47 1 0 7.251782 -0.321579 1.220406 48 1 0 5.173444 0.698054 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790865 7 N 5.881579 4.569559 6.350369 2.794803 1.350379 8 N 7.089615 4.594901 5.846268 4.737958 2.188973 9 N 9.349293 12.781290 15.664391 9.398596 11.012353 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595798 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732494 4.168687 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554345 25 C 7.021853 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452144 7.710965 27 C 4.964234 7.993892 10.970889 4.760774 6.592026 28 C 6.083332 9.967766 13.469715 7.361037 8.720205 29 C 6.283836 9.351903 12.177675 5.927717 7.744674 30 C 6.763166 10.262516 13.379632 7.139472 8.738382 31 C 8.188652 11.647218 14.626433 8.360955 9.972912 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393229 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472921 3.098700 5.121837 37 H 3.893428 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761691 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968120 6.088212 6.629239 4.586618 3.127187 45 H 4.444326 8.696695 12.641317 6.965179 7.982940 46 H 4.883532 7.354190 10.030886 3.813617 5.903883 47 H 6.790837 10.838761 14.473874 8.407999 9.645163 48 H 7.106844 9.817263 12.278600 6.077105 8.032515 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634644 12.740139 0.000000 10 C 3.179291 2.946703 4.380061 10.275986 0.000000 11 C 2.480918 4.441430 5.821287 10.016625 1.556886 12 C 3.535542 2.417335 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119681 11.709761 1.531703 14 C 3.005869 5.362143 6.863085 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831145 2.571201 17 C 5.436372 3.613944 4.437417 12.071055 2.543256 18 C 1.375043 5.963230 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599147 4.873440 13.423850 3.838359 21 C 6.033224 2.199185 1.322011 12.276195 3.504232 22 C 2.313607 6.414440 7.919994 7.772185 4.748264 23 C 7.356620 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672720 8.631295 5.392573 5.466034 25 C 6.412106 1.323882 1.352939 11.754726 4.038002 26 C 3.732186 7.880299 9.758231 4.832391 6.767383 27 C 2.822388 6.432218 8.561886 4.835152 5.497385 28 C 4.866614 8.728535 10.688957 3.509380 7.856290 29 C 4.206435 7.441885 9.605100 3.512157 6.788267 30 C 5.059975 8.535942 10.622198 2.592457 7.869071 31 C 6.455178 9.663377 11.766426 1.163035 9.183521 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953553 2.712289 4.211967 9.330946 2.162198 34 H 3.973509 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282494 7.045063 9.256717 2.813203 36 H 4.037640 5.454534 6.747545 11.012160 2.760224 37 H 3.260157 6.373504 7.828253 10.151661 3.496611 38 H 3.737460 1.954487 4.043849 9.561802 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850880 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490198 13.818167 4.710258 42 H 6.364525 3.226778 2.151805 12.886826 3.901786 43 H 3.356844 7.249097 8.657718 7.743194 5.761916 44 H 7.130102 2.102444 2.147869 11.945229 4.873144 45 H 4.091341 8.317773 10.046615 5.636957 7.075442 46 H 2.442577 5.653325 7.839120 5.658783 4.695881 47 H 5.834823 9.696355 11.598076 3.486759 8.845921 48 H 4.840881 7.556614 9.770914 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476761 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276400 6.579998 4.721820 27 C 5.188900 5.691318 6.947883 5.362851 4.108234 28 C 7.339022 7.754971 9.366531 7.651557 5.968500 29 C 6.549914 6.958976 8.211051 6.628838 5.493886 30 C 7.514187 7.898429 9.341686 7.676712 6.294983 31 C 8.887421 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342573 7.142230 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839623 8.562703 6.878875 4.850326 46 H 4.528519 5.065647 6.081795 4.610906 3.695186 47 H 8.283089 8.673885 10.361677 8.624004 6.869062 48 H 7.013772 7.379135 8.447629 6.965327 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802412 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179115 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026737 7.446677 2.476205 9.327946 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340708 8.603735 3.756219 10.622171 9.967675 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448030 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579859 3.813008 4.066254 5.604466 4.979494 36 H 3.405855 2.965027 5.338907 4.190255 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064408 3.955764 5.098713 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629231 7.980418 5.938691 5.163161 45 H 9.233676 9.480848 2.741201 10.605511 10.828769 46 H 7.242456 6.469282 2.659850 8.498602 7.836129 47 H 11.216981 11.087229 4.657331 12.584792 12.469892 48 H 9.665548 8.670945 4.626317 10.889433 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825186 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962362 0.000000 26 C 8.910510 3.036307 11.050021 1.402751 9.138028 27 C 7.909294 3.766187 9.655550 1.402996 7.705315 28 C 9.945675 4.417375 12.136945 2.424393 9.959402 29 C 9.056410 4.950162 10.877014 2.424381 8.658305 30 C 10.014957 5.216380 12.062681 2.800119 9.744616 31 C 11.244026 6.622184 13.321774 4.229540 10.822223 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568847 3.887185 34 H 2.649697 4.450334 5.155369 5.915377 4.131559 35 H 6.296464 4.862257 5.744745 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703481 5.955920 5.380503 7.494789 38 H 3.677342 5.577221 5.089498 5.509242 3.140627 39 H 4.578569 7.200833 3.377344 7.303192 4.142002 40 H 4.608507 8.508619 2.163202 9.947129 5.903386 41 H 5.545267 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883916 4.799569 8.189704 3.146438 43 H 7.554094 1.081048 9.791565 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548407 1.081036 45 H 9.104891 2.747008 11.315086 2.163252 9.557760 46 H 7.242834 4.021115 8.730739 2.146167 6.928789 47 H 10.834972 5.085872 13.139139 3.409993 10.907913 48 H 9.348607 5.891266 11.011172 3.410030 8.717576 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813223 6.126231 8.077307 7.504467 8.383432 33 H 5.683114 4.819735 6.764273 6.054500 6.927085 34 H 6.965080 6.346864 8.177149 7.655799 8.485119 35 H 6.172736 4.650598 7.109582 5.830330 6.966608 36 H 7.656126 6.331359 8.708013 7.563903 8.671661 37 H 6.517118 5.586020 7.614805 6.830792 7.755657 38 H 6.852655 5.113926 7.689449 6.183325 7.402093 39 H 8.698083 6.868171 9.566556 7.931482 9.229650 40 H 11.132536 10.166395 12.354931 11.488470 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227375 8.454270 10.345827 9.660456 10.545991 43 H 2.935380 4.308820 4.267097 5.311024 5.297218 44 H 9.726276 8.140562 10.438740 8.973586 10.097066 45 H 1.085673 3.405795 2.134880 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488743 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490545 41 H 12.856727 5.778099 6.575076 6.176300 5.531642 42 H 11.823678 4.719349 3.650928 2.549126 6.701422 43 H 6.632349 5.176368 4.580337 5.216321 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043043 45 H 4.584758 6.848552 5.916251 7.000634 6.630350 46 H 4.602419 5.546944 4.307106 5.827724 3.809060 47 H 2.670549 8.961739 7.668958 9.029376 8.125004 48 H 2.672845 8.031245 6.531334 8.177532 6.058460 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239777 4.198416 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084251 8.241199 3.660990 4.503366 6.693394 45 H 7.965642 6.714220 7.399029 9.219553 11.192502 46 H 5.501222 4.985440 4.180647 5.836434 9.387943 47 H 9.694049 8.522962 8.729778 10.630680 13.272384 48 H 7.810842 7.252994 6.257835 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546606 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300114 2.293878 10.228294 0.000000 46 H 8.327660 7.851343 4.769599 7.336180 4.296035 47 H 13.103418 11.190442 4.728488 11.396044 2.463270 48 H 10.347335 10.043503 6.330155 8.910784 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836696723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293087961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1601 752. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000525 -0.000000383 2 9 0.000000120 -0.000000040 0.000000197 3 9 -0.000000182 0.000000867 0.000000497 4 8 -0.000000105 0.000000338 0.000000102 5 7 0.000000377 0.000000050 0.000000442 6 7 0.000000104 -0.000000218 -0.000000355 7 7 0.000000173 0.000000239 0.000000774 8 7 0.000000331 0.000000334 0.000000987 9 7 -0.000000017 -0.000000462 -0.000000672 10 6 -0.000000028 0.000000224 0.000000135 11 6 -0.000000028 -0.000000092 -0.000000224 12 6 0.000000156 -0.000000068 0.000000280 13 6 -0.000000017 0.000000312 0.000000301 14 6 -0.000000353 0.000000261 -0.000000360 15 6 -0.000000221 -0.000000228 -0.000000219 16 6 -0.000000026 0.000000231 0.000000241 17 6 -0.000000206 0.000000624 0.000000204 18 6 0.000000163 -0.000000422 -0.000000246 19 6 -0.000000114 0.000000418 0.000000251 20 6 -0.000000251 0.000000800 0.000000376 21 6 0.000000327 -0.000000023 0.000000796 22 6 0.000000127 -0.000000661 -0.000000620 23 6 -0.000000135 0.000000705 0.000000487 24 6 -0.000000081 -0.000000456 -0.000000527 25 6 0.000000383 0.000000134 0.000000943 26 6 0.000000011 -0.000000709 -0.000000637 27 6 0.000000019 -0.000000174 -0.000000289 28 6 0.000000085 -0.000000698 -0.000000692 29 6 -0.000000162 -0.000000200 -0.000000404 30 6 -0.000000099 -0.000000488 -0.000000566 31 6 -0.000000100 -0.000000372 -0.000000485 32 1 -0.000000089 -0.000000095 -0.000000210 33 1 0.000000180 -0.000000200 0.000000227 34 1 0.000000229 -0.000000234 0.000000270 35 1 -0.000000312 0.000000329 -0.000000413 36 1 -0.000000367 0.000000391 -0.000000348 37 1 -0.000000341 0.000000121 -0.000000628 38 1 0.000000011 0.000000314 0.000000326 39 1 -0.000000226 0.000000709 0.000000258 40 1 0.000000016 0.000000333 0.000000357 41 1 -0.000000292 0.000001031 0.000000455 42 1 0.000000361 -0.000000158 0.000000823 43 1 0.000000189 -0.000000897 -0.000000566 44 1 0.000000258 0.000000466 0.000001119 45 1 0.000000143 -0.000000927 -0.000000656 46 1 -0.000000107 0.000000008 -0.000000295 47 1 0.000000100 -0.000000899 -0.000000729 48 1 -0.000000149 0.000000003 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001119 RMS 0.000000418 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 0.000000046 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -5.32D-11 DEPred=-2.60D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.38365998D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.068734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621711 2 9 0 -3.554164 -0.958760 1.771972 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983032 0.745693 6 7 0 1.547138 -1.082995 0.259978 7 7 0 -1.827006 2.687794 -0.372890 8 7 0 -3.686371 3.488529 0.624264 9 7 0 8.584634 0.992333 -1.721466 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548628 -0.906778 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423574 -0.236801 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187758 20 6 0 -4.761710 -0.391417 -2.121646 21 6 0 -3.218926 2.462679 1.314800 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928009 -0.574166 0.501538 25 6 0 -2.805266 3.579433 -0.398397 26 6 0 5.127248 -0.656802 1.224521 27 6 0 3.959570 -0.086067 -0.813437 28 6 0 6.326045 -0.253802 0.657961 29 6 0 5.153738 0.318162 -1.390276 30 6 0 6.345015 0.238218 -0.655515 31 6 0 7.579640 0.653822 -1.243923 32 1 0 -1.545339 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149653 34 1 0 -1.717344 0.385046 1.985319 35 1 0 -0.124131 -2.144608 -1.658509 36 1 0 -1.791736 -2.677207 -1.356482 37 1 0 -0.434535 -3.527916 -0.590871 38 1 0 -0.965736 1.199980 -1.302746 39 1 0 -2.690567 0.027764 -2.526460 40 1 0 -5.988684 -1.203343 0.958392 41 1 0 -5.104450 -0.247477 -3.140510 42 1 0 -3.640792 2.041833 2.216514 43 1 0 3.077529 -1.238502 3.243620 44 1 0 -2.874533 4.321610 -1.181349 45 1 0 5.129674 -1.052033 2.235694 46 1 0 3.029786 -0.028297 -1.369628 47 1 0 7.251802 -0.321706 1.220362 48 1 0 5.173425 0.698185 -2.406789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059374 4.790867 7 N 5.881580 4.569559 6.350373 2.794801 1.350379 8 N 7.089619 4.594899 5.846264 4.737954 2.188973 9 N 9.349289 12.781287 15.664392 9.398596 11.012348 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575355 21 C 5.875436 3.468088 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021855 5.085916 6.193116 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711002 27 C 4.964231 7.993881 10.970886 4.760761 6.591986 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351893 12.177673 5.927707 7.744637 30 C 6.763163 10.262514 13.379633 7.139473 8.738379 31 C 8.188649 11.647216 14.626434 8.360956 9.972908 32 H 2.800027 2.384948 6.071038 3.308502 4.055946 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503130 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830502 2.129497 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968121 6.088211 6.629240 4.586614 3.127186 45 H 4.444326 8.696711 12.641320 6.965196 7.983004 46 H 4.883528 7.354170 10.030879 3.813588 5.903805 47 H 6.790837 10.838774 14.473879 8.408015 9.645213 48 H 7.106840 9.817246 12.278596 6.077087 8.032453 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634637 12.740134 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720264 14.123171 3.861224 20 C 6.778789 4.599150 4.873434 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276191 3.504229 22 C 2.313607 6.414443 7.920001 7.772180 4.748266 23 C 7.356619 5.202487 4.986713 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754720 4.038000 26 C 3.732181 7.880336 9.758276 4.832391 6.767394 27 C 2.822395 6.432173 8.561841 4.835151 5.497373 28 C 4.866611 8.728567 10.688996 3.509381 7.856300 29 C 4.206440 7.441842 9.605057 3.512157 6.788257 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455178 9.663371 11.766422 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953556 2.712287 4.211968 9.330941 2.162197 34 H 3.973512 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282491 7.045057 9.256725 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760225 37 H 3.260155 6.373504 7.828249 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929022 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516982 5.197805 5.490193 13.818170 4.710258 42 H 6.364527 3.226779 2.151805 12.886823 3.901783 43 H 3.356844 7.249097 8.657724 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945222 4.873142 45 H 4.091329 8.317837 10.046693 5.636959 7.075458 46 H 2.442590 5.653235 7.839033 5.658782 4.695857 47 H 5.834817 9.696407 11.598140 3.486760 8.845935 48 H 4.840889 7.556542 9.770838 3.491782 7.107894 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637913 8.276407 6.579976 4.721815 27 C 5.188906 5.691288 6.947875 5.362877 4.108238 28 C 7.339018 7.754994 9.366538 7.651541 5.968497 29 C 6.549920 6.958950 8.211044 6.628862 5.493890 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217864 10.634232 8.980402 7.705777 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339362 6.839671 8.562713 6.878833 4.850316 46 H 4.528532 5.065587 6.081778 4.610959 3.695194 47 H 8.283082 8.673922 10.361688 8.623977 6.869057 48 H 7.013782 7.379091 8.447618 6.965367 6.127495 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750254 26 C 9.090149 9.070493 2.508880 10.458052 10.443120 27 C 8.026728 7.446672 2.476205 9.327939 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803245 33 H 4.122447 4.470817 3.570090 5.448030 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825056 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064414 3.955756 5.098705 43 H 7.547695 8.272068 2.218149 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242439 6.469271 2.659850 8.498589 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665535 8.670938 4.626316 10.889424 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538194 9.735806 0.000000 25 C 2.086456 7.638335 5.231827 7.962365 0.000000 26 C 8.910552 3.036309 11.050024 1.402751 9.138070 27 C 7.909254 3.766181 9.655546 1.402996 7.705268 28 C 9.945711 4.417375 12.136950 2.424392 9.959439 29 C 9.056373 4.950155 10.877010 2.424381 8.658259 30 C 10.014955 5.216376 12.062681 2.800118 9.744613 31 C 11.244023 6.622179 13.321775 4.229539 10.822218 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140624 39 H 4.578564 7.200834 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799561 8.189710 3.146438 43 H 7.554100 1.081048 9.791565 2.946807 8.431136 44 H 3.131292 8.473991 5.779870 8.548409 1.081036 45 H 9.104963 2.747015 11.315091 2.163251 9.557834 46 H 7.242756 4.021107 8.730730 2.146168 6.928697 47 H 10.835030 5.085875 13.139146 3.409993 10.907974 48 H 9.348541 5.891259 11.011166 3.410030 8.717496 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683149 4.819697 6.764301 6.054467 6.927083 34 H 6.965107 6.346837 8.177170 7.655775 8.485117 35 H 6.172715 4.650629 7.109567 5.830359 6.966613 36 H 7.656106 6.331384 8.707998 7.563927 8.671665 37 H 6.517083 5.586056 7.614778 6.830824 7.755659 38 H 6.852676 5.113900 7.689468 6.183302 7.402093 39 H 8.698087 6.868167 9.566562 7.931479 9.229652 40 H 11.132542 10.166388 12.354936 11.488463 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227417 8.454234 10.345863 9.660421 10.545991 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726320 8.140512 10.438778 8.973538 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063135 2.488744 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469929 3.467150 39 H 10.368896 4.279432 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778097 6.575076 6.176301 5.531637 42 H 11.823675 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580340 5.216324 5.924738 44 H 11.079094 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848538 5.916312 7.000681 6.630309 46 H 4.602419 5.546955 4.307032 5.827673 3.809123 47 H 2.670549 8.961732 7.669002 9.029410 8.124977 48 H 2.672845 8.031255 6.531281 8.177492 6.058506 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851318 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503364 6.693394 45 H 7.965603 6.714156 7.399064 9.219558 11.192510 46 H 5.501270 4.985511 4.180590 5.836424 9.387929 47 H 9.694024 8.522918 8.729807 10.630687 13.272392 48 H 7.810883 7.253048 6.257796 7.893425 11.812406 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300186 2.293901 10.228370 0.000000 46 H 8.327656 7.851272 4.769584 7.336084 4.296034 47 H 13.103422 11.190499 4.728493 11.396108 2.463272 48 H 10.347334 10.043443 6.330139 8.910698 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839066052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295456811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2576. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1601 752. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000618 -0.000000361 2 9 0.000000076 -0.000000037 0.000000149 3 9 -0.000000223 0.000000875 0.000000508 4 8 -0.000000066 0.000000237 0.000000162 5 7 0.000000101 0.000000028 0.000000754 6 7 -0.000000232 -0.000000177 -0.000000350 7 7 0.000000278 0.000000199 0.000000585 8 7 0.000000438 0.000000027 0.000001080 9 7 -0.000000125 -0.000000418 -0.000000552 10 6 -0.000000015 0.000000061 0.000000075 11 6 -0.000000173 0.000000094 -0.000000204 12 6 0.000000205 -0.000000122 0.000000295 13 6 -0.000000114 0.000000359 0.000000127 14 6 -0.000000247 0.000000206 -0.000000429 15 6 0.000000178 -0.000000218 -0.000000396 16 6 0.000000012 0.000000249 0.000000222 17 6 -0.000000151 0.000000624 0.000000375 18 6 -0.000000130 -0.000000482 -0.000000590 19 6 -0.000000008 0.000000409 0.000000404 20 6 -0.000000194 0.000000815 0.000000405 21 6 0.000000353 0.000000074 0.000000778 22 6 0.000000129 -0.000000704 -0.000000264 23 6 -0.000000181 0.000000693 0.000000334 24 6 0.000000127 -0.000000444 -0.000000400 25 6 0.000000185 0.000000471 0.000000984 26 6 0.000000135 -0.000000678 -0.000000556 27 6 -0.000000171 -0.000000234 -0.000000472 28 6 0.000000012 -0.000000680 -0.000000589 29 6 -0.000000001 -0.000000191 -0.000000442 30 6 0.000000044 -0.000000400 -0.000000521 31 6 -0.000000003 -0.000000497 -0.000000674 32 1 -0.000000046 -0.000000060 -0.000000237 33 1 0.000000247 -0.000000206 0.000000251 34 1 0.000000234 -0.000000244 0.000000230 35 1 -0.000000355 0.000000299 -0.000000357 36 1 -0.000000335 0.000000414 -0.000000308 37 1 -0.000000364 0.000000154 -0.000000610 38 1 -0.000000025 0.000000335 0.000000332 39 1 -0.000000229 0.000000697 0.000000289 40 1 -0.000000022 0.000000325 0.000000348 41 1 -0.000000320 0.000001031 0.000000444 42 1 0.000000445 -0.000000077 0.000000663 43 1 0.000000222 -0.000000900 -0.000000477 44 1 0.000000300 0.000000469 0.000001081 45 1 0.000000118 -0.000000842 -0.000000702 46 1 -0.000000143 -0.000000041 -0.000000274 47 1 0.000000094 -0.000000856 -0.000000744 48 1 -0.000000164 -0.000000018 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001081 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.77D-11 DEPred=-2.07D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.64032316D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 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-1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 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-0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 0.00000 -0.00007 -0.00007 -2.95726 D90 0.18739 -0.00000 0.00000 -0.00007 -0.00007 0.18733 D91 0.20199 -0.00000 0.00000 -0.00007 -0.00007 0.20192 D92 -2.93661 -0.00000 0.00000 -0.00007 -0.00007 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.219584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671845 2.621701 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963783 -0.889610 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101967 1.983026 0.745708 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827008 2.687796 -0.372871 8 7 0 -3.686367 3.488529 0.624297 9 7 0 8.584635 0.992323 -1.721473 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906794 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934680 0.187751 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218922 2.462672 1.314824 22 6 0 2.395877 -1.261436 2.404869 23 6 0 -5.668770 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805266 3.579438 -0.398367 26 6 0 5.127237 -0.656727 1.224546 27 6 0 3.959581 -0.086141 -0.813466 28 6 0 6.326033 -0.253730 0.657984 29 6 0 5.153749 0.318085 -1.390307 30 6 0 6.345015 0.238213 -0.655520 31 6 0 7.579641 0.653813 -1.243929 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149661 34 1 0 -1.717345 0.385031 1.985322 35 1 0 -0.124128 -2.144599 -1.658521 36 1 0 -1.791735 -2.677198 -1.356500 37 1 0 -0.434536 -3.527913 -0.590891 38 1 0 -0.965736 1.199987 -1.302738 39 1 0 -2.690566 0.027782 -2.526459 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104449 -0.247452 -3.140512 42 1 0 -3.640786 2.041822 2.216536 43 1 0 3.077524 -1.238522 3.243617 44 1 0 -2.874534 4.321621 -1.181313 45 1 0 5.129655 -1.051892 2.235746 46 1 0 3.029806 -0.028426 -1.369676 47 1 0 7.251782 -0.321575 1.220408 48 1 0 5.173445 0.698049 -2.406842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881578 4.569558 6.350369 2.794803 1.350379 8 N 7.089615 4.594901 5.846269 4.737958 2.188973 9 N 9.349293 12.781290 15.664391 9.398596 11.012355 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021853 5.085917 6.193116 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993893 10.970890 4.760775 6.592029 28 C 6.083332 9.967766 13.469715 7.361036 8.720204 29 C 6.283836 9.351904 12.177676 5.927718 7.744676 30 C 6.763166 10.262517 13.379632 7.139472 8.738383 31 C 8.188652 11.647219 14.626433 8.360955 9.972913 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472921 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761690 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968119 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965179 7.982938 46 H 4.883532 7.354192 10.030886 3.813618 5.903887 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817264 12.278600 6.077106 8.032519 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634646 12.740140 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313188 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005869 5.362143 6.863085 10.066799 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437418 12.071055 2.543256 18 C 1.375043 5.963230 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720269 14.123171 3.861225 20 C 6.778790 4.599146 4.873441 13.423850 3.838359 21 C 6.033224 2.199185 1.322011 12.276196 3.504232 22 C 2.313607 6.414440 7.919993 7.772185 4.748264 23 C 7.356620 5.202484 4.986718 14.370198 4.327774 24 C 2.446590 6.672720 8.631295 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754728 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822388 6.432221 8.561889 4.835152 5.497386 28 C 4.866614 8.728535 10.688956 3.509380 7.856290 29 C 4.206435 7.441887 9.605103 3.512157 6.788268 30 C 5.059975 8.535943 10.622199 2.592457 7.869071 31 C 6.455178 9.663378 11.766427 1.163035 9.183521 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330947 2.162198 34 H 3.973509 3.297852 3.919329 10.965397 2.202718 35 H 2.756946 5.282494 7.045064 9.256717 2.813203 36 H 4.037640 5.454533 6.747546 11.012159 2.760224 37 H 3.260157 6.373504 7.828253 10.151660 3.496611 38 H 3.737461 1.954487 4.043849 9.561802 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850880 5.236983 14.979462 4.725561 41 H 7.516983 5.197801 5.490199 13.818167 4.710258 42 H 6.364525 3.226778 2.151805 12.886827 3.901787 43 H 3.356844 7.249097 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945231 4.873144 45 H 4.091341 8.317771 10.046613 5.636957 7.075442 46 H 2.442576 5.653329 7.839124 5.658783 4.695882 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556618 9.770918 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132155 26 C 6.151219 6.637885 8.276399 6.579998 4.721820 27 C 5.188899 5.691320 6.947884 5.362849 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958978 8.211052 6.628836 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217868 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454621 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831396 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839621 8.562702 6.878876 4.850326 46 H 4.528519 5.065650 6.081796 4.610904 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379138 8.447630 6.965325 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802412 4.128211 4.726020 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179115 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026737 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340708 8.603735 3.756219 10.622171 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405855 2.965027 5.338907 4.190255 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598912 7.064407 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629232 7.980418 5.938691 5.163161 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469282 2.659850 8.498603 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670945 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962363 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909296 3.766188 9.655551 1.402996 7.705318 28 C 9.945675 4.417375 12.136945 2.424393 9.959401 29 C 9.056413 4.950162 10.877014 2.424381 8.658308 30 C 10.014958 5.216380 12.062681 2.800119 9.744617 31 C 11.244027 6.622184 13.321774 4.229540 10.822225 32 H 4.794931 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760954 6.105836 4.568847 3.887185 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965828 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677342 5.577221 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903386 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799570 8.189704 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548408 1.081036 45 H 9.104889 2.747008 11.315086 2.163252 9.557758 46 H 7.242838 4.021116 8.730740 2.146168 6.928794 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348610 5.891267 11.011172 3.410030 8.717580 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683113 4.819737 6.764273 6.054502 6.927086 34 H 6.965080 6.346866 8.177149 7.655801 8.485120 35 H 6.172736 4.650596 7.109583 5.830329 6.966608 36 H 7.656126 6.331358 8.708013 7.563901 8.671660 37 H 6.517119 5.586018 7.614805 6.830790 7.755656 38 H 6.852654 5.113928 7.689449 6.183326 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132536 10.166396 12.354931 11.488470 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227374 8.454272 10.345827 9.660458 10.545992 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140565 10.438739 8.973589 10.097067 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238350 3.318473 0.000000 34 H 9.845519 2.588693 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946406 2.506726 4.733744 4.533272 1.776454 37 H 9.063130 2.488743 4.898481 4.857325 1.774752 38 H 8.563015 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490545 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823678 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580337 5.216320 5.924737 44 H 11.079102 6.855832 4.775705 5.182992 7.043043 45 H 4.584758 6.848552 5.916249 7.000633 6.630351 46 H 4.602419 5.546943 4.307110 5.827727 3.809058 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531337 8.177534 6.058458 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239778 4.198417 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084251 8.241200 3.660990 4.503366 6.693393 45 H 7.965644 6.714222 7.399028 9.219552 11.192502 46 H 5.501220 4.985437 4.180650 5.836434 9.387944 47 H 9.694050 8.522963 8.729778 10.630680 13.272383 48 H 7.810841 7.252991 6.257838 7.893430 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293878 10.228292 0.000000 46 H 8.327661 7.851346 4.769600 7.336185 4.296035 47 H 13.103418 11.190440 4.728488 11.396043 2.463270 48 H 10.347335 10.043506 6.330156 8.910789 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836432061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292823320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2291 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000536 -0.000000391 2 9 0.000000114 -0.000000038 0.000000173 3 9 -0.000000194 0.000000866 0.000000492 4 8 -0.000000098 0.000000341 0.000000103 5 7 0.000000408 -0.000000003 0.000000462 6 7 0.000000097 -0.000000230 -0.000000308 7 7 0.000000166 0.000000239 0.000000794 8 7 0.000000338 0.000000345 0.000000960 9 7 -0.000000014 -0.000000458 -0.000000672 10 6 -0.000000036 0.000000225 0.000000145 11 6 -0.000000017 -0.000000086 -0.000000204 12 6 0.000000155 -0.000000075 0.000000272 13 6 -0.000000032 0.000000313 0.000000317 14 6 -0.000000349 0.000000260 -0.000000360 15 6 -0.000000222 -0.000000225 -0.000000237 16 6 -0.000000025 0.000000234 0.000000251 17 6 -0.000000197 0.000000624 0.000000211 18 6 0.000000185 -0.000000409 -0.000000290 19 6 -0.000000094 0.000000418 0.000000266 20 6 -0.000000255 0.000000801 0.000000361 21 6 0.000000340 -0.000000001 0.000000760 22 6 0.000000132 -0.000000653 -0.000000646 23 6 -0.000000136 0.000000702 0.000000498 24 6 -0.000000112 -0.000000459 -0.000000540 25 6 0.000000338 0.000000165 0.000000953 26 6 0.000000013 -0.000000705 -0.000000644 27 6 0.000000025 -0.000000172 -0.000000290 28 6 0.000000094 -0.000000695 -0.000000697 29 6 -0.000000179 -0.000000207 -0.000000390 30 6 -0.000000113 -0.000000492 -0.000000559 31 6 -0.000000083 -0.000000371 -0.000000494 32 1 -0.000000086 -0.000000093 -0.000000217 33 1 0.000000181 -0.000000201 0.000000226 34 1 0.000000233 -0.000000232 0.000000263 35 1 -0.000000313 0.000000326 -0.000000411 36 1 -0.000000367 0.000000390 -0.000000348 37 1 -0.000000342 0.000000124 -0.000000630 38 1 0.000000010 0.000000308 0.000000332 39 1 -0.000000222 0.000000711 0.000000252 40 1 0.000000018 0.000000334 0.000000352 41 1 -0.000000296 0.000001032 0.000000450 42 1 0.000000361 -0.000000156 0.000000822 43 1 0.000000212 -0.000000894 -0.000000542 44 1 0.000000258 0.000000454 0.000001133 45 1 0.000000143 -0.000000933 -0.000000639 46 1 -0.000000098 0.000000008 -0.000000289 47 1 0.000000102 -0.000000899 -0.000000728 48 1 -0.000000149 0.000000003 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000046 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -3.37D-11 DEPred=-2.22D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.39999243D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 -0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.092593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621711 2 9 0 -3.554164 -0.958761 1.771972 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745693 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372890 8 7 0 -3.686371 3.488529 0.624265 9 7 0 8.584635 0.992332 -1.721466 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423574 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187758 20 6 0 -4.761710 -0.391417 -2.121646 21 6 0 -3.218926 2.462678 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805266 3.579433 -0.398396 26 6 0 5.127248 -0.656800 1.224522 27 6 0 3.959570 -0.086069 -0.813438 28 6 0 6.326044 -0.253800 0.657961 29 6 0 5.153738 0.318160 -1.390277 30 6 0 6.345015 0.238218 -0.655516 31 6 0 7.579640 0.653822 -1.243923 32 1 0 -1.545339 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149653 34 1 0 -1.717344 0.385046 1.985319 35 1 0 -0.124131 -2.144607 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434535 -3.527916 -0.590871 38 1 0 -0.965736 1.199980 -1.302746 39 1 0 -2.690567 0.027765 -2.526460 40 1 0 -5.988684 -1.203343 0.958392 41 1 0 -5.104450 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216514 43 1 0 3.077529 -1.238502 3.243620 44 1 0 -2.874533 4.321610 -1.181347 45 1 0 5.129673 -1.052029 2.235696 46 1 0 3.029787 -0.028301 -1.369629 47 1 0 7.251802 -0.321702 1.220363 48 1 0 5.173426 0.698181 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059374 4.790867 7 N 5.881579 4.569559 6.350373 2.794801 1.350379 8 N 7.089618 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012349 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933945 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468088 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021855 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711001 27 C 4.964231 7.993881 10.970886 4.760762 6.591988 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351893 12.177673 5.927708 7.744639 30 C 6.763163 10.262515 13.379633 7.139473 8.738379 31 C 8.188649 11.647216 14.626434 8.360956 9.972908 32 H 2.800027 2.384948 6.071038 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968121 6.088211 6.629240 4.586614 3.127186 45 H 4.444326 8.696710 12.641320 6.965195 7.983002 46 H 4.883529 7.354171 10.030879 3.813589 5.903808 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817247 12.278596 6.077088 8.032455 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740134 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535544 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276191 3.504229 22 C 2.313607 6.414443 7.920000 7.772180 4.748266 23 C 7.356620 5.202487 4.986713 14.370199 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754720 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822395 6.432174 8.561843 4.835151 5.497374 28 C 4.866611 8.728566 10.688995 3.509381 7.856299 29 C 4.206440 7.441844 9.605058 3.512157 6.788258 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455179 9.663371 11.766422 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330941 2.162197 34 H 3.973512 3.297852 3.919329 10.965392 2.202718 35 H 2.756946 5.282491 7.045057 9.256725 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760225 37 H 3.260155 6.373504 7.828249 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929022 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886823 3.901783 43 H 3.356844 7.249097 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091330 8.317835 10.046691 5.636959 7.075458 46 H 2.442590 5.653238 7.839036 5.658782 4.695858 47 H 5.834818 9.696406 11.598138 3.486760 8.845934 48 H 4.840889 7.556544 9.770841 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385979 22 C 3.912637 4.480868 6.144155 4.781258 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691289 6.947875 5.362876 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958951 8.211045 6.628861 5.493890 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217864 10.634232 8.980402 7.705778 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339362 6.839670 8.562713 6.878835 4.850317 46 H 4.528532 5.065589 6.081779 4.610957 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379093 8.447618 6.965366 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026728 7.446672 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340700 8.603731 3.756219 10.622165 9.967673 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727426 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064414 3.955756 5.098705 43 H 7.547695 8.272067 2.218149 8.899717 9.537153 44 H 5.461505 4.629230 7.980421 5.938691 5.163160 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242440 6.469271 2.659850 8.498590 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665536 8.670939 4.626316 10.889424 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538194 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962365 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909255 3.766181 9.655546 1.402996 7.705269 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056374 4.950156 10.877011 2.424381 8.658261 30 C 10.014956 5.216376 12.062681 2.800118 9.744613 31 C 11.244023 6.622179 13.321775 4.229539 10.822218 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140624 39 H 4.578564 7.200834 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189710 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431136 44 H 3.131292 8.473991 5.779870 8.548409 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557831 46 H 7.242759 4.021108 8.730731 2.146168 6.928700 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348543 5.891259 11.011166 3.410030 8.717499 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683148 4.819699 6.764300 6.054469 6.927083 34 H 6.965106 6.346838 8.177170 7.655776 8.485117 35 H 6.172715 4.650628 7.109567 5.830358 6.966613 36 H 7.656106 6.331383 8.707999 7.563926 8.671665 37 H 6.517084 5.586055 7.614778 6.830823 7.755659 38 H 6.852675 5.113901 7.689467 6.183303 7.402093 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132542 10.166388 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227416 8.454235 10.345862 9.660423 10.545992 43 H 2.935385 4.308807 4.267098 5.311011 5.297209 44 H 9.726319 8.140514 10.438777 8.973539 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238345 3.318474 0.000000 34 H 9.845515 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063135 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778097 6.575076 6.176301 5.531637 42 H 11.823676 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079094 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848539 5.916310 7.000680 6.630311 46 H 4.602419 5.546955 4.307034 5.827675 3.809121 47 H 2.670549 8.961732 7.669001 9.029409 8.124978 48 H 2.672845 8.031255 6.531283 8.177493 6.058505 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250603 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499982 5.239771 4.198408 43 H 6.851318 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501269 4.985509 4.180592 5.836424 9.387930 47 H 9.694025 8.522919 8.729807 10.630687 13.272392 48 H 7.810882 7.253046 6.257797 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300184 2.293901 10.228367 0.000000 46 H 8.327656 7.851274 4.769584 7.336087 4.296034 47 H 13.103422 11.190497 4.728493 11.396106 2.463272 48 H 10.347335 10.043445 6.330139 8.910701 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839096970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295487732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2443 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000129 -0.000000609 -0.000000356 2 9 0.000000080 -0.000000038 0.000000171 3 9 -0.000000210 0.000000876 0.000000513 4 8 -0.000000072 0.000000236 0.000000160 5 7 0.000000086 0.000000079 0.000000722 6 7 -0.000000220 -0.000000166 -0.000000379 7 7 0.000000272 0.000000203 0.000000576 8 7 0.000000416 0.000000026 0.000001103 9 7 -0.000000120 -0.000000416 -0.000000554 10 6 -0.000000007 0.000000063 0.000000070 11 6 -0.000000180 0.000000092 -0.000000218 12 6 0.000000203 -0.000000115 0.000000300 13 6 -0.000000099 0.000000360 0.000000112 14 6 -0.000000251 0.000000208 -0.000000431 15 6 0.000000172 -0.000000223 -0.000000383 16 6 0.000000008 0.000000245 0.000000219 17 6 -0.000000162 0.000000624 0.000000366 18 6 -0.000000136 -0.000000492 -0.000000552 19 6 -0.000000025 0.000000409 0.000000393 20 6 -0.000000192 0.000000813 0.000000418 21 6 0.000000349 0.000000043 0.000000814 22 6 0.000000126 -0.000000708 -0.000000257 23 6 -0.000000180 0.000000696 0.000000322 24 6 0.000000141 -0.000000442 -0.000000392 25 6 0.000000245 0.000000440 0.000000965 26 6 0.000000131 -0.000000682 -0.000000553 27 6 -0.000000173 -0.000000234 -0.000000471 28 6 0.000000003 -0.000000685 -0.000000580 29 6 0.000000003 -0.000000188 -0.000000446 30 6 0.000000054 -0.000000394 -0.000000529 31 6 -0.000000016 -0.000000503 -0.000000669 32 1 -0.000000048 -0.000000063 -0.000000234 33 1 0.000000244 -0.000000207 0.000000251 34 1 0.000000233 -0.000000246 0.000000237 35 1 -0.000000353 0.000000302 -0.000000358 36 1 -0.000000336 0.000000414 -0.000000308 37 1 -0.000000363 0.000000152 -0.000000607 38 1 -0.000000023 0.000000336 0.000000329 39 1 -0.000000231 0.000000696 0.000000293 40 1 -0.000000023 0.000000324 0.000000351 41 1 -0.000000318 0.000001031 0.000000450 42 1 0.000000440 -0.000000075 0.000000668 43 1 0.000000206 -0.000000901 -0.000000496 44 1 0.000000297 0.000000475 0.000001076 45 1 0.000000119 -0.000000838 -0.000000714 46 1 -0.000000147 -0.000000041 -0.000000276 47 1 0.000000095 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000018 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000417 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 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.82D-11 DEPred=-2.09D-11 R=-8.69D-01 Trust test=-8.69D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.50222792D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.139397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671845 2.621702 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963783 -0.889610 -1.441934 4 8 0 -0.771347 0.245918 -1.229451 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827009 2.687797 -0.372870 8 7 0 -3.686368 3.488528 0.624298 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906794 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391400 -2.121649 21 6 0 -3.218923 2.462672 1.314824 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398366 26 6 0 5.127237 -0.656726 1.224547 27 6 0 3.959581 -0.086142 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318083 -1.390307 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385031 1.985322 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677198 -1.356500 37 1 0 -0.434536 -3.527913 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104449 -0.247451 -3.140512 42 1 0 -3.640787 2.041821 2.216536 43 1 0 3.077524 -1.238522 3.243617 44 1 0 -2.874534 4.321621 -1.181312 45 1 0 5.129655 -1.051891 2.235746 46 1 0 3.029806 -0.028427 -1.369677 47 1 0 7.251782 -0.321574 1.220408 48 1 0 5.173445 0.698046 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790866 7 N 5.881578 4.569558 6.350369 2.794803 1.350379 8 N 7.089614 4.594901 5.846269 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012356 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875431 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021852 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993893 10.970890 4.760775 6.592030 28 C 6.083332 9.967766 13.469715 7.361036 8.720204 29 C 6.283836 9.351905 12.177676 5.927718 7.744678 30 C 6.763166 10.262517 13.379632 7.139472 8.738383 31 C 8.188652 11.647219 14.626433 8.360956 9.972914 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761690 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968119 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965179 7.982937 46 H 4.883532 7.354192 10.030886 3.813619 5.903889 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817264 12.278600 6.077106 8.032521 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313189 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005869 5.362143 6.863085 10.066799 2.545157 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492511 4.138798 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437418 12.071055 2.543256 18 C 1.375043 5.963231 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720269 14.123171 3.861225 20 C 6.778790 4.599146 4.873441 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276197 3.504232 22 C 2.313607 6.414440 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986718 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754729 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822388 6.432222 8.561890 4.835152 5.497386 28 C 4.866614 8.728535 10.688957 3.509380 7.856290 29 C 4.206435 7.441889 9.605104 3.512157 6.788268 30 C 5.059975 8.535944 10.622200 2.592457 7.869071 31 C 6.455178 9.663379 11.766428 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953554 2.712289 4.211967 9.330947 2.162198 34 H 3.973510 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045064 9.256716 2.813203 36 H 4.037640 5.454533 6.747546 11.012159 2.760224 37 H 3.260157 6.373504 7.828253 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850879 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490199 13.818167 4.710258 42 H 6.364525 3.226779 2.151805 12.886828 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945233 4.873144 45 H 4.091341 8.317771 10.046612 5.636957 7.075442 46 H 2.442576 5.653331 7.839126 5.658783 4.695883 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556620 9.770920 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276399 6.579998 4.721820 27 C 5.188899 5.691321 6.947884 5.362849 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958979 8.211052 6.628836 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728034 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839621 8.562702 6.878877 4.850326 46 H 4.528519 5.065651 6.081796 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379139 8.447630 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802412 4.128211 4.726020 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179114 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405855 2.965027 5.338907 4.190255 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598912 7.064408 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461506 4.629232 7.980418 5.938690 5.163161 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670945 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909298 3.766188 9.655551 1.402996 7.705319 28 C 9.945675 4.417375 12.136945 2.424393 9.959402 29 C 9.056414 4.950162 10.877014 2.424381 8.658309 30 C 10.014958 5.216380 12.062681 2.800119 9.744618 31 C 11.244028 6.622184 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965828 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578570 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799570 8.189705 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242840 4.021116 8.730740 2.146168 6.928796 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348612 5.891267 11.011172 3.410030 8.717582 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683113 4.819739 6.764273 6.054503 6.927087 34 H 6.965080 6.346866 8.177149 7.655802 8.485120 35 H 6.172737 4.650596 7.109583 5.830329 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586017 7.614805 6.830789 7.755655 38 H 6.852654 5.113929 7.689449 6.183327 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227374 8.454273 10.345827 9.660459 10.545993 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140566 10.438740 8.973591 10.097068 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823679 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079103 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916249 7.000633 6.630352 46 H 4.602419 5.546943 4.307112 5.827728 3.809057 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531339 8.177535 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013105 4.499985 5.239778 4.198417 43 H 6.851317 5.681490 6.554664 8.256402 9.349850 44 H 7.084251 8.241200 3.660990 4.503367 6.693393 45 H 7.965644 6.714222 7.399028 9.219552 11.192502 46 H 5.501219 4.985436 4.180651 5.836434 9.387944 47 H 9.694050 8.522963 8.729778 10.630680 13.272384 48 H 7.810840 7.252990 6.257839 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293878 10.228292 0.000000 46 H 8.327661 7.851348 4.769600 7.336187 4.296035 47 H 13.103418 11.190440 4.728488 11.396043 2.463270 48 H 10.347335 10.043508 6.330156 8.910791 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836345676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292736932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3032 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000094 -0.000000544 -0.000000394 2 9 0.000000111 -0.000000037 0.000000157 3 9 -0.000000203 0.000000865 0.000000489 4 8 -0.000000094 0.000000343 0.000000104 5 7 0.000000425 -0.000000033 0.000000472 6 7 0.000000094 -0.000000236 -0.000000294 7 7 0.000000158 0.000000233 0.000000819 8 7 0.000000343 0.000000358 0.000000945 9 7 -0.000000018 -0.000000459 -0.000000670 10 6 -0.000000043 0.000000223 0.000000152 11 6 -0.000000016 -0.000000080 -0.000000198 12 6 0.000000154 -0.000000073 0.000000271 13 6 -0.000000045 0.000000311 0.000000324 14 6 -0.000000345 0.000000256 -0.000000361 15 6 -0.000000221 -0.000000223 -0.000000241 16 6 -0.000000021 0.000000236 0.000000253 17 6 -0.000000188 0.000000624 0.000000221 18 6 0.000000191 -0.000000404 -0.000000309 19 6 -0.000000079 0.000000418 0.000000275 20 6 -0.000000255 0.000000803 0.000000353 21 6 0.000000356 0.000000006 0.000000736 22 6 0.000000130 -0.000000650 -0.000000652 23 6 -0.000000137 0.000000699 0.000000506 24 6 -0.000000122 -0.000000462 -0.000000546 25 6 0.000000307 0.000000182 0.000000954 26 6 0.000000013 -0.000000703 -0.000000647 27 6 0.000000025 -0.000000171 -0.000000290 28 6 0.000000099 -0.000000694 -0.000000698 29 6 -0.000000185 -0.000000209 -0.000000387 30 6 -0.000000118 -0.000000494 -0.000000554 31 6 -0.000000071 -0.000000368 -0.000000501 32 1 -0.000000083 -0.000000091 -0.000000219 33 1 0.000000182 -0.000000201 0.000000227 34 1 0.000000235 -0.000000231 0.000000257 35 1 -0.000000314 0.000000325 -0.000000411 36 1 -0.000000366 0.000000390 -0.000000347 37 1 -0.000000343 0.000000125 -0.000000631 38 1 0.000000009 0.000000305 0.000000335 39 1 -0.000000221 0.000000712 0.000000249 40 1 0.000000018 0.000000335 0.000000350 41 1 -0.000000298 0.000001032 0.000000445 42 1 0.000000363 -0.000000156 0.000000820 43 1 0.000000221 -0.000000893 -0.000000531 44 1 0.000000258 0.000000451 0.000001136 45 1 0.000000143 -0.000000935 -0.000000631 46 1 -0.000000095 0.000000008 -0.000000287 47 1 0.000000102 -0.000000899 -0.000000728 48 1 -0.000000148 0.000000004 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001136 RMS 0.000000418 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 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.82D-11 DEPred=-2.14D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.43121356D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99198 0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 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3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 -0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 -0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95726 0.00000 0.00000 0.00007 0.00007 -2.95719 D90 0.18733 0.00000 0.00000 0.00007 0.00007 0.18739 D91 0.20192 0.00000 0.00000 0.00007 0.00007 0.20199 D92 -2.93668 0.00000 0.00000 0.00007 0.00007 -2.93661 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.104855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621711 2 9 0 -3.554164 -0.958761 1.771971 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745693 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372889 8 7 0 -3.686371 3.488529 0.624265 9 7 0 8.584635 0.992332 -1.721466 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423574 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187758 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218926 2.462678 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398396 26 6 0 5.127248 -0.656799 1.224522 27 6 0 3.959570 -0.086070 -0.813439 28 6 0 6.326044 -0.253800 0.657961 29 6 0 5.153738 0.318159 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579640 0.653821 -1.243923 32 1 0 -1.545339 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149653 34 1 0 -1.717345 0.385045 1.985319 35 1 0 -0.124131 -2.144607 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434535 -3.527916 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027765 -2.526460 40 1 0 -5.988684 -1.203343 0.958392 41 1 0 -5.104450 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216514 43 1 0 3.077529 -1.238501 3.243620 44 1 0 -2.874533 4.321610 -1.181347 45 1 0 5.129673 -1.052028 2.235696 46 1 0 3.029787 -0.028302 -1.369630 47 1 0 7.251802 -0.321701 1.220364 48 1 0 5.173426 0.698180 -2.406791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681569 3.059374 4.790867 7 N 5.881579 4.569559 6.350373 2.794801 1.350379 8 N 7.089618 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012349 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554348 25 C 7.021854 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.711001 27 C 4.964231 7.993882 10.970886 4.760762 6.591988 28 C 6.083331 9.967774 13.469718 7.361046 8.720235 29 C 6.283833 9.351894 12.177673 5.927708 7.744639 30 C 6.763163 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647216 14.626435 8.360956 9.972908 32 H 2.800027 2.384948 6.071038 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968120 6.088211 6.629240 4.586614 3.127186 45 H 4.444326 8.696710 12.641320 6.965195 7.983001 46 H 4.883529 7.354171 10.030880 3.813589 5.903809 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817247 12.278596 6.077088 8.032456 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313184 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863080 10.066805 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720264 14.123171 3.861224 20 C 6.778789 4.599149 4.873434 13.423853 3.838359 21 C 6.033226 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370200 4.327774 24 C 2.446590 6.672721 8.631299 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822395 6.432175 8.561844 4.835151 5.497374 28 C 4.866611 8.728566 10.688995 3.509381 7.856299 29 C 4.206440 7.441845 9.605059 3.512157 6.788258 30 C 5.059976 8.535938 10.622197 2.592457 7.869071 31 C 6.455179 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330942 2.162198 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760225 37 H 3.260155 6.373504 7.828249 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561800 1.929022 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569074 5.850882 5.236979 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249097 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091330 8.317835 10.046691 5.636959 7.075458 46 H 2.442590 5.653239 7.839037 5.658782 4.695858 47 H 5.834818 9.696405 11.598138 3.486760 8.845934 48 H 4.840889 7.556545 9.770842 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637912 8.276407 6.579977 4.721816 27 C 5.188906 5.691290 6.947876 5.362876 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958951 8.211045 6.628861 5.493890 30 C 7.514188 7.898427 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634232 8.980402 7.705778 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339362 6.839669 8.562713 6.878835 4.850317 46 H 4.528532 5.065590 6.081779 4.610957 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379093 8.447618 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802417 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064414 3.955756 5.098705 43 H 7.547695 8.272067 2.218149 8.899717 9.537153 44 H 5.461505 4.629229 7.980421 5.938691 5.163160 45 H 9.233686 9.480854 2.741198 10.605519 10.828772 46 H 7.242440 6.469271 2.659850 8.498590 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665536 8.670939 4.626316 10.889424 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807848 2.538194 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962365 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909256 3.766181 9.655546 1.402996 7.705270 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056375 4.950156 10.877011 2.424381 8.658262 30 C 10.014956 5.216376 12.062682 2.800118 9.744613 31 C 11.244024 6.622179 13.321775 4.229539 10.822218 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140624 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189710 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557831 46 H 7.242760 4.021108 8.730731 2.146168 6.928701 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348544 5.891259 11.011167 3.410030 8.717500 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683148 4.819699 6.764300 6.054469 6.927083 34 H 6.965106 6.346839 8.177170 7.655776 8.485117 35 H 6.172716 4.650627 7.109567 5.830358 6.966613 36 H 7.656107 6.331383 8.707999 7.563926 8.671665 37 H 6.517084 5.586054 7.614778 6.830823 7.755658 38 H 6.852675 5.113901 7.689467 6.183303 7.402093 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132542 10.166388 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227416 8.454236 10.345862 9.660423 10.545992 43 H 2.935385 4.308807 4.267098 5.311012 5.297209 44 H 9.726318 8.140514 10.438777 8.973540 10.097062 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823676 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079095 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848539 5.916309 7.000680 6.630311 46 H 4.602419 5.546955 4.307036 5.827675 3.809120 47 H 2.670549 8.961732 7.669001 9.029409 8.124979 48 H 2.672845 8.031255 6.531283 8.177494 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499981 5.239771 4.198408 43 H 6.851318 5.681490 6.554664 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501269 4.985508 4.180593 5.836425 9.387930 47 H 9.694025 8.522919 8.729806 10.630687 13.272392 48 H 7.810881 7.253046 6.257798 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300183 2.293900 10.228367 0.000000 46 H 8.327656 7.851275 4.769584 7.336088 4.296034 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347335 10.043446 6.330140 8.910702 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839055608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295446371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 881. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 881. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000000603 -0.000000356 2 9 0.000000082 -0.000000040 0.000000183 3 9 -0.000000201 0.000000876 0.000000516 4 8 -0.000000074 0.000000234 0.000000160 5 7 0.000000077 0.000000104 0.000000707 6 7 -0.000000216 -0.000000160 -0.000000388 7 7 0.000000272 0.000000206 0.000000559 8 7 0.000000406 0.000000016 0.000001110 9 7 -0.000000114 -0.000000413 -0.000000557 10 6 0.000000002 0.000000062 0.000000066 11 6 -0.000000182 0.000000093 -0.000000221 12 6 0.000000204 -0.000000116 0.000000303 13 6 -0.000000089 0.000000362 0.000000104 14 6 -0.000000252 0.000000210 -0.000000432 15 6 0.000000167 -0.000000229 -0.000000379 16 6 0.000000002 0.000000243 0.000000220 17 6 -0.000000170 0.000000624 0.000000357 18 6 -0.000000136 -0.000000495 -0.000000537 19 6 -0.000000034 0.000000409 0.000000388 20 6 -0.000000192 0.000000812 0.000000426 21 6 0.000000338 0.000000035 0.000000837 22 6 0.000000128 -0.000000710 -0.000000257 23 6 -0.000000180 0.000000699 0.000000313 24 6 0.000000144 -0.000000440 -0.000000391 25 6 0.000000276 0.000000429 0.000000964 26 6 0.000000129 -0.000000684 -0.000000552 27 6 -0.000000171 -0.000000235 -0.000000471 28 6 0.000000001 -0.000000686 -0.000000578 29 6 0.000000004 -0.000000188 -0.000000446 30 6 0.000000058 -0.000000392 -0.000000534 31 6 -0.000000029 -0.000000508 -0.000000664 32 1 -0.000000050 -0.000000064 -0.000000233 33 1 0.000000243 -0.000000207 0.000000250 34 1 0.000000231 -0.000000246 0.000000241 35 1 -0.000000353 0.000000303 -0.000000358 36 1 -0.000000337 0.000000414 -0.000000308 37 1 -0.000000363 0.000000151 -0.000000605 38 1 -0.000000023 0.000000337 0.000000327 39 1 -0.000000231 0.000000695 0.000000295 40 1 -0.000000024 0.000000324 0.000000352 41 1 -0.000000316 0.000001030 0.000000454 42 1 0.000000438 -0.000000074 0.000000670 43 1 0.000000199 -0.000000902 -0.000000502 44 1 0.000000297 0.000000476 0.000001075 45 1 0.000000119 -0.000000836 -0.000000719 46 1 -0.000000148 -0.000000041 -0.000000276 47 1 0.000000095 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000018 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001110 RMS 0.000000417 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 0.000000046 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -8.19D-12 DEPred=-2.10D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.49111672D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.128518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621702 2 9 0 -3.554166 -0.958774 1.771965 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827009 2.687797 -0.372870 8 7 0 -3.686368 3.488528 0.624298 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391400 -2.121649 21 6 0 -3.218923 2.462672 1.314824 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398366 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086142 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385031 1.985322 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677197 -1.356500 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203348 0.958382 41 1 0 -5.104449 -0.247451 -3.140512 42 1 0 -3.640787 2.041821 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181312 45 1 0 5.129655 -1.051890 2.235746 46 1 0 3.029806 -0.028428 -1.369677 47 1 0 7.251782 -0.321573 1.220408 48 1 0 5.173446 0.698045 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790866 7 N 5.881577 4.569558 6.350369 2.794803 1.350379 8 N 7.089614 4.594901 5.846269 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012356 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155615 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875430 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021852 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993894 10.970890 4.760776 6.592030 28 C 6.083332 9.967767 13.469715 7.361036 8.720205 29 C 6.283836 9.351905 12.177676 5.927719 7.744678 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155365 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761690 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088211 6.629239 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965178 7.982937 46 H 4.883532 7.354192 10.030887 3.813619 5.903890 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634647 12.740143 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138798 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437418 12.071055 2.543256 18 C 1.375043 5.963231 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873441 13.423850 3.838359 21 C 6.033225 2.199185 1.322011 12.276198 3.504232 22 C 2.313607 6.414440 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986718 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323882 1.352939 11.754730 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822387 6.432223 8.561891 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856290 29 C 4.206435 7.441890 9.605105 3.512157 6.788268 30 C 5.059975 8.535945 10.622201 2.592457 7.869072 31 C 6.455178 9.663380 11.766429 1.163035 9.183522 32 H 3.327501 4.929214 5.928087 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045064 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828253 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850879 5.236982 14.979462 4.725561 41 H 7.516983 5.197801 5.490199 13.818167 4.710258 42 H 6.364525 3.226779 2.151805 12.886828 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075442 46 H 2.442576 5.653332 7.839127 5.658783 4.695883 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556621 9.770922 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276400 6.579998 4.721820 27 C 5.188899 5.691321 6.947884 5.362848 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628836 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959783 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839621 8.562702 6.878877 4.850326 46 H 4.528519 5.065651 6.081796 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802412 4.128211 4.726020 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179114 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190255 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598912 7.064408 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163161 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713795 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909298 3.766188 9.655551 1.402996 7.705320 28 C 9.945675 4.417375 12.136945 2.424393 9.959402 29 C 9.056415 4.950162 10.877014 2.424381 8.658310 30 C 10.014959 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321774 4.229540 10.822226 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578570 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799570 8.189705 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242841 4.021116 8.730740 2.146168 6.928797 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348613 5.891267 11.011172 3.410030 8.717584 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077307 7.504467 8.383432 33 H 5.683113 4.819739 6.764273 6.054504 6.927087 34 H 6.965080 6.346867 8.177149 7.655802 8.485121 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586017 7.614805 6.830789 7.755655 38 H 6.852654 5.113929 7.689449 6.183327 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229649 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227374 8.454274 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140567 10.438740 8.973592 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823680 4.719349 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000633 6.630352 46 H 4.602419 5.546943 4.307112 5.827728 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177536 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239778 4.198417 43 H 6.851317 5.681491 6.554664 8.256402 9.349850 44 H 7.084251 8.241199 3.660990 4.503367 6.693393 45 H 7.965644 6.714223 7.399028 9.219552 11.192502 46 H 5.501219 4.985435 4.180652 5.836434 9.387944 47 H 9.694050 8.522963 8.729778 10.630679 13.272384 48 H 7.810840 7.252989 6.257839 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293877 10.228292 0.000000 46 H 8.327661 7.851349 4.769600 7.336188 4.296035 47 H 13.103417 11.190441 4.728488 11.396043 2.463270 48 H 10.347335 10.043509 6.330156 8.910792 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836348447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292739696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3115 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000090 -0.000000552 -0.000000394 2 9 0.000000109 -0.000000035 0.000000148 3 9 -0.000000209 0.000000865 0.000000488 4 8 -0.000000092 0.000000345 0.000000104 5 7 0.000000435 -0.000000052 0.000000479 6 7 0.000000094 -0.000000240 -0.000000291 7 7 0.000000155 0.000000233 0.000000839 8 7 0.000000351 0.000000371 0.000000941 9 7 -0.000000021 -0.000000460 -0.000000668 10 6 -0.000000048 0.000000222 0.000000155 11 6 -0.000000017 -0.000000078 -0.000000197 12 6 0.000000152 -0.000000070 0.000000271 13 6 -0.000000053 0.000000309 0.000000328 14 6 -0.000000344 0.000000253 -0.000000361 15 6 -0.000000219 -0.000000218 -0.000000239 16 6 -0.000000018 0.000000237 0.000000252 17 6 -0.000000182 0.000000624 0.000000228 18 6 0.000000191 -0.000000403 -0.000000318 19 6 -0.000000071 0.000000418 0.000000279 20 6 -0.000000256 0.000000803 0.000000348 21 6 0.000000365 0.000000007 0.000000719 22 6 0.000000127 -0.000000646 -0.000000652 23 6 -0.000000138 0.000000697 0.000000511 24 6 -0.000000125 -0.000000463 -0.000000548 25 6 0.000000283 0.000000188 0.000000949 26 6 0.000000014 -0.000000702 -0.000000648 27 6 0.000000024 -0.000000171 -0.000000290 28 6 0.000000101 -0.000000695 -0.000000696 29 6 -0.000000189 -0.000000209 -0.000000388 30 6 -0.000000120 -0.000000495 -0.000000552 31 6 -0.000000061 -0.000000365 -0.000000506 32 1 -0.000000082 -0.000000090 -0.000000220 33 1 0.000000183 -0.000000202 0.000000227 34 1 0.000000237 -0.000000232 0.000000253 35 1 -0.000000314 0.000000325 -0.000000410 36 1 -0.000000365 0.000000390 -0.000000347 37 1 -0.000000343 0.000000125 -0.000000632 38 1 0.000000009 0.000000304 0.000000336 39 1 -0.000000221 0.000000712 0.000000248 40 1 0.000000018 0.000000335 0.000000349 41 1 -0.000000300 0.000001033 0.000000442 42 1 0.000000364 -0.000000156 0.000000818 43 1 0.000000224 -0.000000893 -0.000000527 44 1 0.000000258 0.000000451 0.000001137 45 1 0.000000143 -0.000000936 -0.000000628 46 1 -0.000000094 0.000000008 -0.000000286 47 1 0.000000102 -0.000000899 -0.000000728 48 1 -0.000000148 0.000000005 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001137 RMS 0.000000418 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 0.000000046 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.73D-11 DEPred=-2.13D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.46400539D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.115909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621710 2 9 0 -3.554164 -0.958761 1.771971 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101967 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372889 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423574 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187758 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218926 2.462678 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656799 1.224522 27 6 0 3.959570 -0.086070 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153739 0.318159 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545339 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717345 0.385045 1.985319 35 1 0 -0.124131 -2.144607 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434535 -3.527916 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027765 -2.526460 40 1 0 -5.988684 -1.203343 0.958391 41 1 0 -5.104450 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216514 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874533 4.321610 -1.181347 45 1 0 5.129673 -1.052027 2.235697 46 1 0 3.029787 -0.028303 -1.369630 47 1 0 7.251802 -0.321701 1.220364 48 1 0 5.173426 0.698179 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790868 7 N 5.881579 4.569559 6.350373 2.794801 1.350379 8 N 7.089618 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398596 11.012349 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021854 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.711001 27 C 4.964231 7.993882 10.970886 4.760762 6.591989 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351894 12.177673 5.927708 7.744640 30 C 6.763163 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626435 8.360956 9.972909 32 H 2.800027 2.384948 6.071038 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155365 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968120 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696710 12.641320 6.965195 7.983001 46 H 4.883529 7.354171 10.030880 3.813589 5.903809 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817248 12.278596 6.077088 8.032457 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740135 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437411 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720264 14.123171 3.861224 20 C 6.778789 4.599150 4.873434 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370200 4.327774 24 C 2.446590 6.672721 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822395 6.432175 8.561844 4.835151 5.497374 28 C 4.866611 8.728566 10.688995 3.509381 7.856299 29 C 4.206440 7.441845 9.605060 3.512157 6.788258 30 C 5.059976 8.535939 10.622197 2.592457 7.869071 31 C 6.455179 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928085 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330942 2.162198 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747540 11.012166 2.760225 37 H 3.260155 6.373504 7.828250 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929022 39 H 5.191933 3.529782 4.784932 11.344981 2.702396 40 H 7.569074 5.850883 5.236979 14.979461 4.725561 41 H 7.516982 5.197804 5.490192 13.818171 4.710258 42 H 6.364528 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945223 4.873142 45 H 4.091330 8.317835 10.046690 5.636959 7.075458 46 H 2.442590 5.653240 7.839037 5.658782 4.695858 47 H 5.834818 9.696405 11.598138 3.486760 8.845934 48 H 4.840889 7.556546 9.770843 3.491782 7.107895 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637912 8.276407 6.579977 4.721816 27 C 5.188906 5.691290 6.947876 5.362876 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958952 8.211045 6.628861 5.493890 30 C 7.514188 7.898428 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634233 8.980402 7.705778 32 H 1.095419 2.817410 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339362 6.839669 8.562713 6.878835 4.850317 46 H 4.528532 5.065591 6.081779 4.610956 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379094 8.447619 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570090 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064414 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980421 5.938691 5.163160 45 H 9.233686 9.480854 2.741198 10.605519 10.828772 46 H 7.242440 6.469271 2.659850 8.498590 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665536 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962365 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909256 3.766181 9.655546 1.402996 7.705270 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056375 4.950156 10.877011 2.424381 8.658262 30 C 10.014956 5.216376 12.062682 2.800118 9.744613 31 C 11.244024 6.622179 13.321775 4.229539 10.822219 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089500 5.509244 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189710 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557831 46 H 7.242760 4.021108 8.730731 2.146168 6.928702 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348545 5.891259 11.011167 3.410030 8.717501 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683148 4.819700 6.764300 6.054470 6.927084 34 H 6.965106 6.346839 8.177170 7.655777 8.485117 35 H 6.172716 4.650627 7.109567 5.830357 6.966613 36 H 7.656107 6.331383 8.707999 7.563926 8.671665 37 H 6.517084 5.586054 7.614778 6.830822 7.755658 38 H 6.852675 5.113902 7.689467 6.183303 7.402093 39 H 8.698087 6.868168 9.566562 7.931480 9.229652 40 H 11.132542 10.166388 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227416 8.454236 10.345862 9.660424 10.545992 43 H 2.935385 4.308807 4.267098 5.311012 5.297209 44 H 9.726318 8.140515 10.438777 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531637 42 H 11.823677 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079095 6.855831 4.775705 5.182992 7.043037 45 H 4.584759 6.848539 5.916309 7.000680 6.630311 46 H 4.602419 5.546955 4.307036 5.827676 3.809120 47 H 2.670549 8.961732 7.669001 9.029409 8.124979 48 H 2.672845 8.031255 6.531284 8.177495 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499981 5.239771 4.198408 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693395 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501268 4.985507 4.180593 5.836425 9.387930 47 H 9.694025 8.522919 8.729806 10.630687 13.272392 48 H 7.810881 7.253045 6.257798 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588277 9.300183 2.293900 10.228367 0.000000 46 H 8.327656 7.851276 4.769584 7.336089 4.296034 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347335 10.043447 6.330140 8.910703 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838977428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295368195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 591. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000594 -0.000000357 2 9 0.000000083 -0.000000041 0.000000188 3 9 -0.000000197 0.000000877 0.000000518 4 8 -0.000000076 0.000000233 0.000000159 5 7 0.000000070 0.000000119 0.000000699 6 7 -0.000000216 -0.000000153 -0.000000389 7 7 0.000000270 0.000000203 0.000000541 8 7 0.000000397 0.000000002 0.000001109 9 7 -0.000000110 -0.000000412 -0.000000559 10 6 0.000000008 0.000000061 0.000000063 11 6 -0.000000183 0.000000094 -0.000000221 12 6 0.000000206 -0.000000118 0.000000305 13 6 -0.000000083 0.000000363 0.000000100 14 6 -0.000000252 0.000000211 -0.000000432 15 6 0.000000165 -0.000000237 -0.000000378 16 6 -0.000000001 0.000000243 0.000000222 17 6 -0.000000175 0.000000624 0.000000352 18 6 -0.000000134 -0.000000495 -0.000000530 19 6 -0.000000039 0.000000409 0.000000386 20 6 -0.000000192 0.000000812 0.000000429 21 6 0.000000333 0.000000035 0.000000854 22 6 0.000000132 -0.000000715 -0.000000259 23 6 -0.000000180 0.000000700 0.000000307 24 6 0.000000144 -0.000000438 -0.000000391 25 6 0.000000300 0.000000430 0.000000972 26 6 0.000000127 -0.000000685 -0.000000551 27 6 -0.000000170 -0.000000235 -0.000000470 28 6 0.000000001 -0.000000685 -0.000000579 29 6 0.000000007 -0.000000188 -0.000000445 30 6 0.000000060 -0.000000390 -0.000000537 31 6 -0.000000039 -0.000000512 -0.000000659 32 1 -0.000000051 -0.000000064 -0.000000232 33 1 0.000000242 -0.000000207 0.000000250 34 1 0.000000230 -0.000000246 0.000000243 35 1 -0.000000353 0.000000303 -0.000000358 36 1 -0.000000338 0.000000415 -0.000000308 37 1 -0.000000363 0.000000151 -0.000000604 38 1 -0.000000022 0.000000337 0.000000326 39 1 -0.000000231 0.000000695 0.000000297 40 1 -0.000000024 0.000000323 0.000000353 41 1 -0.000000315 0.000001030 0.000000457 42 1 0.000000436 -0.000000074 0.000000672 43 1 0.000000197 -0.000000903 -0.000000505 44 1 0.000000297 0.000000476 0.000001074 45 1 0.000000120 -0.000000835 -0.000000721 46 1 -0.000000149 -0.000000042 -0.000000276 47 1 0.000000095 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000019 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001109 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.55D-13 DEPred=-2.12D-11 R= 2.15D-02 Trust test= 2.15D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.50639539D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 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-1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 0.00000 -0.00007 -0.00007 -2.95726 D90 0.18739 -0.00000 0.00000 -0.00007 -0.00007 0.18733 D91 0.20199 -0.00000 0.00000 -0.00007 -0.00007 0.20192 D92 -2.93661 -0.00000 0.00000 -0.00007 -0.00007 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.131398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621702 2 9 0 -3.554166 -0.958774 1.771964 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827009 2.687797 -0.372870 8 7 0 -3.686368 3.488528 0.624298 9 7 0 8.584636 0.992321 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391400 -2.121649 21 6 0 -3.218923 2.462671 1.314825 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086143 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985323 35 1 0 -0.124128 -2.144597 -1.658521 36 1 0 -1.791734 -2.677197 -1.356500 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203348 0.958381 41 1 0 -5.104448 -0.247451 -3.140512 42 1 0 -3.640787 2.041821 2.216537 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129655 -1.051889 2.235747 46 1 0 3.029807 -0.028429 -1.369677 47 1 0 7.251782 -0.321573 1.220408 48 1 0 5.173446 0.698045 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998685 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790866 7 N 5.881577 4.569558 6.350368 2.794803 1.350379 8 N 7.089614 4.594901 5.846268 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875430 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021851 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993894 10.970890 4.760776 6.592031 28 C 6.083332 9.967767 13.469715 7.361036 8.720205 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055946 33 H 3.263173 3.879403 7.413987 2.555992 2.075309 34 H 3.271466 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761689 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965178 7.982937 46 H 4.883532 7.354193 10.030887 3.813620 5.903890 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634648 12.740143 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891482 6.452981 8.858219 2.527075 16 C 5.492512 4.138798 4.269164 12.831146 2.571201 17 C 5.436372 3.613944 4.437418 12.071055 2.543256 18 C 1.375044 5.963231 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873440 13.423850 3.838359 21 C 6.033225 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986718 14.370198 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412108 1.323882 1.352939 11.754731 4.038002 26 C 3.732186 7.880299 9.758230 4.832391 6.767383 27 C 2.822387 6.432223 8.561891 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856291 29 C 4.206435 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535945 10.622201 2.592457 7.869072 31 C 6.455178 9.663380 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919329 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828253 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850879 5.236982 14.979463 4.725561 41 H 7.516983 5.197801 5.490199 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075442 46 H 2.442576 5.653332 7.839128 5.658783 4.695883 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556622 9.770922 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878695 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276400 6.579998 4.721820 27 C 5.188899 5.691322 6.947884 5.362848 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839621 8.562702 6.878877 4.850326 46 H 4.528519 5.065652 6.081797 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965323 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802412 4.128211 4.726020 22 C 6.631154 7.236338 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179114 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832462 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448030 5.721976 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316706 4.598912 7.064408 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909299 3.766188 9.655551 1.402996 7.705321 28 C 9.945676 4.417375 12.136945 2.424393 9.959402 29 C 9.056415 4.950162 10.877014 2.424381 8.658311 30 C 10.014959 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915378 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578570 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799570 8.189705 3.146438 43 H 7.554093 1.081048 9.791564 2.946811 8.431133 44 H 3.131292 8.473987 5.779869 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242841 4.021116 8.730740 2.146168 6.928797 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348614 5.891267 11.011172 3.410030 8.717584 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077307 7.504467 8.383432 33 H 5.683113 4.819740 6.764273 6.054505 6.927088 34 H 6.965080 6.346867 8.177150 7.655802 8.485121 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586016 7.614805 6.830788 7.755655 38 H 6.852654 5.113929 7.689449 6.183328 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229649 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227374 8.454274 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726276 8.140567 10.438740 8.973593 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823680 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000633 6.630352 46 H 4.602419 5.546943 4.307113 5.827729 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177536 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239778 4.198417 43 H 6.851317 5.681491 6.554664 8.256401 9.349850 44 H 7.084251 8.241199 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399028 9.219552 11.192502 46 H 5.501219 4.985435 4.180652 5.836434 9.387944 47 H 9.694050 8.522963 8.729778 10.630679 13.272384 48 H 7.810839 7.252989 6.257840 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293877 10.228292 0.000000 46 H 8.327661 7.851349 4.769600 7.336189 4.296035 47 H 13.103417 11.190441 4.728488 11.396043 2.463270 48 H 10.347335 10.043510 6.330156 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836402895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292794136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2803 2610. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000091 -0.000000563 -0.000000395 2 9 0.000000107 -0.000000035 0.000000144 3 9 -0.000000211 0.000000865 0.000000487 4 8 -0.000000092 0.000000345 0.000000104 5 7 0.000000441 -0.000000064 0.000000483 6 7 0.000000097 -0.000000247 -0.000000291 7 7 0.000000158 0.000000238 0.000000858 8 7 0.000000362 0.000000387 0.000000944 9 7 -0.000000023 -0.000000460 -0.000000667 10 6 -0.000000051 0.000000222 0.000000158 11 6 -0.000000017 -0.000000077 -0.000000197 12 6 0.000000150 -0.000000067 0.000000271 13 6 -0.000000057 0.000000308 0.000000329 14 6 -0.000000343 0.000000251 -0.000000361 15 6 -0.000000217 -0.000000207 -0.000000237 16 6 -0.000000017 0.000000237 0.000000251 17 6 -0.000000178 0.000000624 0.000000232 18 6 0.000000190 -0.000000405 -0.000000323 19 6 -0.000000066 0.000000418 0.000000282 20 6 -0.000000256 0.000000803 0.000000346 21 6 0.000000369 0.000000004 0.000000705 22 6 0.000000124 -0.000000638 -0.000000650 23 6 -0.000000139 0.000000697 0.000000515 24 6 -0.000000125 -0.000000465 -0.000000548 25 6 0.000000260 0.000000183 0.000000938 26 6 0.000000015 -0.000000701 -0.000000648 27 6 0.000000022 -0.000000172 -0.000000291 28 6 0.000000101 -0.000000696 -0.000000694 29 6 -0.000000192 -0.000000209 -0.000000389 30 6 -0.000000120 -0.000000496 -0.000000550 31 6 -0.000000054 -0.000000362 -0.000000510 32 1 -0.000000081 -0.000000090 -0.000000220 33 1 0.000000183 -0.000000202 0.000000227 34 1 0.000000237 -0.000000232 0.000000252 35 1 -0.000000314 0.000000325 -0.000000411 36 1 -0.000000364 0.000000390 -0.000000346 37 1 -0.000000343 0.000000125 -0.000000632 38 1 0.000000008 0.000000303 0.000000337 39 1 -0.000000221 0.000000712 0.000000247 40 1 0.000000019 0.000000335 0.000000348 41 1 -0.000000301 0.000001033 0.000000440 42 1 0.000000365 -0.000000156 0.000000817 43 1 0.000000225 -0.000000892 -0.000000525 44 1 0.000000258 0.000000452 0.000001138 45 1 0.000000143 -0.000000936 -0.000000627 46 1 -0.000000094 0.000000008 -0.000000286 47 1 0.000000103 -0.000000899 -0.000000728 48 1 -0.000000148 0.000000005 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000046 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 4.09D-11 DEPred=-2.13D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.49423425D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.124703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621710 2 9 0 -3.554164 -0.958762 1.771971 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101968 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827006 2.687795 -0.372889 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042876 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483801 17 6 0 -3.423574 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218926 2.462678 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129732 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656799 1.224522 27 6 0 3.959570 -0.086070 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153739 0.318158 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717345 0.385045 1.985320 35 1 0 -0.124131 -2.144607 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434535 -3.527916 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027765 -2.526459 40 1 0 -5.988684 -1.203343 0.958391 41 1 0 -5.104450 -0.247476 -3.140510 42 1 0 -3.640793 2.041832 2.216514 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874533 4.321611 -1.181347 45 1 0 5.129673 -1.052027 2.235697 46 1 0 3.029787 -0.028303 -1.369630 47 1 0 7.251802 -0.321700 1.220364 48 1 0 5.173426 0.698179 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790868 7 N 5.881579 4.569559 6.350373 2.794801 1.350379 8 N 7.089618 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664393 9.398597 11.012349 10 C 3.820456 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875435 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021854 5.085917 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.711001 27 C 4.964231 7.993882 10.970886 4.760762 6.591989 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351894 12.177673 5.927708 7.744640 30 C 6.763163 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626435 8.360956 9.972909 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271469 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513475 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121836 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155365 4.562237 6.353140 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968120 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696710 12.641320 6.965195 7.983001 46 H 4.883529 7.354171 10.030880 3.813590 5.903810 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817248 12.278596 6.077088 8.032457 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634638 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963232 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720264 14.123171 3.861224 20 C 6.778789 4.599150 4.873434 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276192 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370200 4.327774 24 C 2.446590 6.672721 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754721 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822395 6.432176 8.561844 4.835151 5.497374 28 C 4.866611 8.728566 10.688995 3.509381 7.856299 29 C 4.206440 7.441845 9.605060 3.512157 6.788258 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455179 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330942 2.162198 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260154 6.373504 7.828250 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929022 39 H 5.191933 3.529782 4.784932 11.344981 2.702396 40 H 7.569074 5.850883 5.236979 14.979461 4.725561 41 H 7.516983 5.197804 5.490192 13.818171 4.710258 42 H 6.364528 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091330 8.317835 10.046690 5.636959 7.075458 46 H 2.442590 5.653240 7.839038 5.658782 4.695858 47 H 5.834818 9.696405 11.598138 3.486760 8.845934 48 H 4.840889 7.556546 9.770843 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691290 6.947876 5.362876 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958952 8.211045 6.628861 5.493890 30 C 7.514188 7.898428 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634233 8.980401 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545710 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339363 6.839669 8.562713 6.878835 4.850317 46 H 4.528532 5.065591 6.081779 4.610956 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379094 8.447619 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753924 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570091 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559258 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064414 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980421 5.938691 5.163160 45 H 9.233686 9.480854 2.741198 10.605519 10.828772 46 H 7.242441 6.469272 2.659850 8.498590 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665536 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962365 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909257 3.766181 9.655546 1.402996 7.705271 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056375 4.950156 10.877011 2.424381 8.658263 30 C 10.014957 5.216376 12.062682 2.800118 9.744614 31 C 11.244024 6.622179 13.321775 4.229539 10.822219 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568850 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380500 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189710 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557831 46 H 7.242761 4.021108 8.730731 2.146168 6.928702 47 H 10.835028 5.085874 13.139146 3.409993 10.907972 48 H 9.348545 5.891259 11.011167 3.410030 8.717501 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683148 4.819700 6.764300 6.054470 6.927084 34 H 6.965106 6.346839 8.177170 7.655777 8.485118 35 H 6.172716 4.650627 7.109567 5.830357 6.966613 36 H 7.656107 6.331383 8.707999 7.563926 8.671665 37 H 6.517084 5.586054 7.614778 6.830822 7.755658 38 H 6.852675 5.113902 7.689467 6.183304 7.402093 39 H 8.698087 6.868168 9.566562 7.931480 9.229652 40 H 11.132542 10.166389 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227416 8.454236 10.345862 9.660424 10.545992 43 H 2.935385 4.308807 4.267098 5.311012 5.297209 44 H 9.726318 8.140515 10.438777 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870785 4.519247 6.127351 4.671392 6.490542 41 H 12.856731 5.778098 6.575076 6.176300 5.531637 42 H 11.823677 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000680 6.630311 46 H 4.602419 5.546955 4.307037 5.827676 3.809120 47 H 2.670549 8.961732 7.669001 9.029409 8.124979 48 H 2.672845 8.031255 6.531284 8.177495 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250604 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499981 5.239771 4.198408 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693395 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501268 4.985507 4.180593 5.836425 9.387930 47 H 9.694025 8.522919 8.729806 10.630687 13.272392 48 H 7.810881 7.253045 6.257798 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300183 2.293900 10.228367 0.000000 46 H 8.327656 7.851276 4.769584 7.336089 4.296034 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347335 10.043447 6.330140 8.910703 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838866748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295257521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3238 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2833 1657. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000579 -0.000000357 2 9 0.000000085 -0.000000042 0.000000190 3 9 -0.000000195 0.000000877 0.000000519 4 8 -0.000000074 0.000000233 0.000000160 5 7 0.000000066 0.000000129 0.000000695 6 7 -0.000000218 -0.000000143 -0.000000389 7 7 0.000000264 0.000000194 0.000000521 8 7 0.000000383 -0.000000016 0.000001102 9 7 -0.000000107 -0.000000411 -0.000000560 10 6 0.000000011 0.000000061 0.000000061 11 6 -0.000000183 0.000000095 -0.000000221 12 6 0.000000209 -0.000000122 0.000000306 13 6 -0.000000081 0.000000364 0.000000100 14 6 -0.000000253 0.000000212 -0.000000433 15 6 0.000000164 -0.000000252 -0.000000380 16 6 -0.000000002 0.000000243 0.000000225 17 6 -0.000000179 0.000000624 0.000000348 18 6 -0.000000133 -0.000000491 -0.000000526 19 6 -0.000000041 0.000000408 0.000000385 20 6 -0.000000192 0.000000812 0.000000431 21 6 0.000000332 0.000000039 0.000000870 22 6 0.000000136 -0.000000725 -0.000000261 23 6 -0.000000181 0.000000700 0.000000303 24 6 0.000000144 -0.000000436 -0.000000391 25 6 0.000000325 0.000000440 0.000000987 26 6 0.000000126 -0.000000685 -0.000000551 27 6 -0.000000168 -0.000000235 -0.000000469 28 6 0.000000002 -0.000000683 -0.000000582 29 6 0.000000009 -0.000000188 -0.000000443 30 6 0.000000060 -0.000000389 -0.000000539 31 6 -0.000000047 -0.000000515 -0.000000654 32 1 -0.000000052 -0.000000064 -0.000000232 33 1 0.000000241 -0.000000207 0.000000250 34 1 0.000000229 -0.000000246 0.000000244 35 1 -0.000000353 0.000000303 -0.000000358 36 1 -0.000000338 0.000000414 -0.000000309 37 1 -0.000000363 0.000000151 -0.000000604 38 1 -0.000000022 0.000000338 0.000000326 39 1 -0.000000231 0.000000694 0.000000298 40 1 -0.000000024 0.000000323 0.000000354 41 1 -0.000000315 0.000001029 0.000000458 42 1 0.000000436 -0.000000074 0.000000673 43 1 0.000000197 -0.000000904 -0.000000507 44 1 0.000000297 0.000000475 0.000001073 45 1 0.000000120 -0.000000835 -0.000000722 46 1 -0.000000149 -0.000000042 -0.000000276 47 1 0.000000095 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000019 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000417 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 0.000000047 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -6.82D-12 DEPred=-2.12D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.53255228D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.136304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671844 2.621702 2 9 0 -3.554166 -0.958774 1.771964 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827010 2.687797 -0.372870 8 7 0 -3.686369 3.488528 0.624298 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236787 -1.772293 18 6 0 2.643292 -0.980273 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391399 -2.121649 21 6 0 -3.218923 2.462671 1.314825 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086143 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653812 -1.243930 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985323 35 1 0 -0.124128 -2.144597 -1.658521 36 1 0 -1.791734 -2.677197 -1.356501 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203348 0.958381 41 1 0 -5.104448 -0.247451 -3.140512 42 1 0 -3.640788 2.041820 2.216537 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129655 -1.051889 2.235747 46 1 0 3.029807 -0.028429 -1.369677 47 1 0 7.251782 -0.321573 1.220409 48 1 0 5.173446 0.698044 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562567 5.322110 8.681570 3.059373 4.790866 7 N 5.881577 4.569558 6.350368 2.794803 1.350379 8 N 7.089613 4.594900 5.846268 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595796 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875430 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021851 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993894 10.970890 4.760776 6.592031 28 C 6.083332 9.967767 13.469715 7.361036 8.720205 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824478 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761443 5.393759 42 H 5.761689 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968118 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965178 7.982937 46 H 4.883532 7.354193 10.030887 3.813620 5.903890 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634648 12.740143 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492512 4.138798 4.269164 12.831146 2.571201 17 C 5.436372 3.613943 4.437418 12.071055 2.543256 18 C 1.375044 5.963231 7.761822 6.860036 4.371307 19 C 6.824709 5.032818 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873440 13.423850 3.838359 21 C 6.033225 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986718 14.370198 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466034 25 C 6.412108 1.323881 1.352939 11.754731 4.038002 26 C 3.732186 7.880299 9.758230 4.832391 6.767383 27 C 2.822387 6.432224 8.561892 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856291 29 C 4.206435 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663381 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919328 10.965398 2.202718 35 H 2.756946 5.282494 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850879 5.236982 14.979463 4.725561 41 H 7.516983 5.197800 5.490199 13.818167 4.710258 42 H 6.364526 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075442 46 H 2.442576 5.653333 7.839128 5.658783 4.695884 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556622 9.770923 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366457 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276399 6.579998 4.721820 27 C 5.188899 5.691322 6.947884 5.362848 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339376 6.839621 8.562702 6.878877 4.850326 46 H 4.528519 5.065652 6.081797 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965323 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106002 6.802412 4.128210 4.726020 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179114 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657468 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559259 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064408 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605511 10.828768 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231827 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909299 3.766188 9.655551 1.402996 7.705321 28 C 9.945676 4.417375 12.136945 2.424393 9.959402 29 C 9.056416 4.950162 10.877014 2.424381 8.658311 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915378 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799569 8.189706 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473987 5.779869 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242842 4.021116 8.730740 2.146168 6.928798 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348614 5.891267 11.011173 3.410030 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077307 7.504467 8.383432 33 H 5.683113 4.819740 6.764273 6.054505 6.927088 34 H 6.965080 6.346867 8.177150 7.655803 8.485121 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586016 7.614805 6.830788 7.755655 38 H 6.852654 5.113929 7.689449 6.183328 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229649 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227374 8.454275 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726276 8.140568 10.438740 8.973593 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000632 6.630352 46 H 4.602419 5.546943 4.307113 5.827729 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177537 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239778 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349850 44 H 7.084251 8.241199 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399027 9.219552 11.192502 46 H 5.501218 4.985434 4.180652 5.836434 9.387944 47 H 9.694050 8.522963 8.729777 10.630679 13.272384 48 H 7.810839 7.252988 6.257840 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293877 10.228291 0.000000 46 H 8.327661 7.851349 4.769600 7.336189 4.296035 47 H 13.103417 11.190441 4.728487 11.396043 2.463270 48 H 10.347335 10.043510 6.330156 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836510757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8292901988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000095 -0.000000583 -0.000000396 2 9 0.000000106 -0.000000034 0.000000144 3 9 -0.000000213 0.000000865 0.000000486 4 8 -0.000000096 0.000000344 0.000000103 5 7 0.000000444 -0.000000075 0.000000485 6 7 0.000000099 -0.000000258 -0.000000293 7 7 0.000000166 0.000000251 0.000000881 8 7 0.000000380 0.000000409 0.000000955 9 7 -0.000000025 -0.000000461 -0.000000666 10 6 -0.000000053 0.000000221 0.000000159 11 6 -0.000000018 -0.000000078 -0.000000198 12 6 0.000000148 -0.000000062 0.000000271 13 6 -0.000000057 0.000000308 0.000000327 14 6 -0.000000342 0.000000250 -0.000000359 15 6 -0.000000218 -0.000000189 -0.000000234 16 6 -0.000000017 0.000000236 0.000000248 17 6 -0.000000175 0.000000624 0.000000236 18 6 0.000000188 -0.000000410 -0.000000327 19 6 -0.000000064 0.000000419 0.000000283 20 6 -0.000000256 0.000000804 0.000000345 21 6 0.000000368 -0.000000002 0.000000690 22 6 0.000000120 -0.000000624 -0.000000647 23 6 -0.000000139 0.000000697 0.000000517 24 6 -0.000000125 -0.000000467 -0.000000548 25 6 0.000000231 0.000000168 0.000000918 26 6 0.000000016 -0.000000700 -0.000000647 27 6 0.000000020 -0.000000172 -0.000000292 28 6 0.000000100 -0.000000698 -0.000000690 29 6 -0.000000195 -0.000000208 -0.000000391 30 6 -0.000000121 -0.000000496 -0.000000548 31 6 -0.000000047 -0.000000360 -0.000000513 32 1 -0.000000080 -0.000000091 -0.000000221 33 1 0.000000183 -0.000000202 0.000000228 34 1 0.000000238 -0.000000232 0.000000251 35 1 -0.000000314 0.000000325 -0.000000411 36 1 -0.000000364 0.000000390 -0.000000346 37 1 -0.000000343 0.000000125 -0.000000633 38 1 0.000000008 0.000000302 0.000000336 39 1 -0.000000220 0.000000713 0.000000246 40 1 0.000000019 0.000000335 0.000000348 41 1 -0.000000301 0.000001033 0.000000438 42 1 0.000000365 -0.000000157 0.000000816 43 1 0.000000225 -0.000000890 -0.000000524 44 1 0.000000258 0.000000453 0.000001139 45 1 0.000000143 -0.000000936 -0.000000627 46 1 -0.000000094 0.000000008 -0.000000286 47 1 0.000000103 -0.000000899 -0.000000729 48 1 -0.000000148 0.000000006 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001139 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000047 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -5.91D-12 DEPred=-2.14D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.54029530D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00528 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 0.00000 0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01759 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 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-0.00000 -0.00000 3.13973 D30 -0.91270 0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 -0.00000 0.00000 -0.00000 -0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99198 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 0.00000 0.00000 -0.00000 -0.00000 -0.83595 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 -0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.132746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671829 2.621710 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963783 -0.889624 -1.441927 4 8 0 -0.771347 0.245911 -1.229453 5 7 0 -2.101968 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372889 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218926 2.462678 1.314801 22 6 0 2.395880 -1.261425 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574166 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656799 1.224522 27 6 0 3.959571 -0.086071 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153739 0.318158 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717345 0.385045 1.985320 35 1 0 -0.124131 -2.144606 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434535 -3.527915 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027765 -2.526459 40 1 0 -5.988684 -1.203344 0.958391 41 1 0 -5.104449 -0.247476 -3.140510 42 1 0 -3.640793 2.041832 2.216514 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874534 4.321611 -1.181347 45 1 0 5.129673 -1.052026 2.235697 46 1 0 3.029788 -0.028303 -1.369630 47 1 0 7.251802 -0.321700 1.220364 48 1 0 5.173427 0.698178 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299274 0.000000 5 N 4.998688 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881579 4.569560 6.350373 2.794801 1.350379 8 N 7.089618 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664393 9.398597 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595799 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221348 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536341 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875436 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074721 6.554349 25 C 7.021855 5.085917 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452154 7.711001 27 C 4.964231 7.993882 10.970886 4.760763 6.591989 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351894 12.177674 5.927708 7.744640 30 C 6.763163 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626435 8.360956 9.972909 32 H 2.800027 2.384948 6.071039 3.308502 4.055946 33 H 3.263176 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513474 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155365 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968121 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696710 12.641320 6.965195 7.983001 46 H 4.883529 7.354172 10.030880 3.813590 5.903810 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817248 12.278596 6.077088 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179292 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821285 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138801 4.269160 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761827 6.860034 4.371308 19 C 6.824708 5.032821 4.720265 14.123171 3.861224 20 C 6.778789 4.599150 4.873434 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754722 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767393 27 C 2.822395 6.432176 8.561845 4.835151 5.497375 28 C 4.866611 8.728566 10.688995 3.509381 7.856300 29 C 4.206440 7.441845 9.605060 3.512157 6.788258 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455179 9.663372 11.766423 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953557 2.712287 4.211968 9.330942 2.162198 34 H 3.973512 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260154 6.373504 7.828250 10.151665 3.496611 38 H 3.737461 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529782 4.784933 11.344981 2.702396 40 H 7.569075 5.850883 5.236979 14.979461 4.725561 41 H 7.516983 5.197804 5.490192 13.818171 4.710258 42 H 6.364528 3.226778 2.151805 12.886824 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130102 2.102444 2.147869 11.945224 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075458 46 H 2.442590 5.653241 7.839038 5.658782 4.695858 47 H 5.834818 9.696405 11.598138 3.486760 8.845934 48 H 4.840889 7.556547 9.770844 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144154 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691291 6.947876 5.362875 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958952 8.211045 6.628860 5.493890 30 C 7.514188 7.898428 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634233 8.980401 7.705778 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741322 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672215 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339363 6.839669 8.562713 6.878835 4.850317 46 H 4.528532 5.065591 6.081780 4.610956 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379094 8.447619 6.965365 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414269 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257721 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389083 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570091 5.448029 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965026 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845002 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064414 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461506 4.629229 7.980421 5.938691 5.163160 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242441 6.469272 2.659850 8.498591 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910550 3.036309 11.050024 1.402751 9.138069 27 C 7.909257 3.766181 9.655546 1.402996 7.705271 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056376 4.950156 10.877011 2.424381 8.658263 30 C 10.014957 5.216376 12.062682 2.800118 9.744614 31 C 11.244024 6.622179 13.321775 4.229539 10.822219 32 H 4.794930 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915379 4.131559 35 H 6.296460 4.862257 5.744741 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508619 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104961 2.747015 11.315091 2.163251 9.557830 46 H 7.242761 4.021108 8.730731 2.146168 6.928703 47 H 10.835028 5.085874 13.139146 3.409993 10.907972 48 H 9.348545 5.891259 11.011167 3.410030 8.717502 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504473 8.383432 33 H 5.683148 4.819700 6.764300 6.054470 6.927084 34 H 6.965106 6.346839 8.177170 7.655777 8.485118 35 H 6.172716 4.650627 7.109568 5.830357 6.966613 36 H 7.656107 6.331383 8.707999 7.563925 8.671665 37 H 6.517084 5.586053 7.614778 6.830822 7.755658 38 H 6.852675 5.113902 7.689467 6.183304 7.402093 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132542 10.166389 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421789 11.726096 42 H 9.227416 8.454237 10.345862 9.660424 10.545993 43 H 2.935385 4.308807 4.267098 5.311012 5.297209 44 H 9.726318 8.140515 10.438777 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238346 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563014 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176300 5.531637 42 H 11.823677 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079095 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000680 6.630311 46 H 4.602419 5.546955 4.307037 5.827676 3.809119 47 H 2.670549 8.961732 7.669001 9.029409 8.124979 48 H 2.672845 8.031255 6.531285 8.177495 6.058504 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009885 4.953523 0.000000 41 H 4.478886 6.250603 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499981 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349851 44 H 7.084248 8.241196 3.660986 4.503363 6.693395 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501268 4.985507 4.180594 5.836425 9.387931 47 H 9.694025 8.522919 8.729806 10.630687 13.272392 48 H 7.810881 7.253045 6.257799 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300183 2.293900 10.228366 0.000000 46 H 8.327656 7.851277 4.769584 7.336090 4.296034 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347335 10.043447 6.330140 8.910704 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838702348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295093132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2808 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3666 241. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000553 -0.000000355 2 9 0.000000087 -0.000000042 0.000000188 3 9 -0.000000194 0.000000877 0.000000519 4 8 -0.000000068 0.000000235 0.000000160 5 7 0.000000065 0.000000139 0.000000693 6 7 -0.000000220 -0.000000127 -0.000000387 7 7 0.000000251 0.000000176 0.000000494 8 7 0.000000360 -0.000000043 0.000001086 9 7 -0.000000106 -0.000000411 -0.000000561 10 6 0.000000012 0.000000061 0.000000060 11 6 -0.000000183 0.000000096 -0.000000220 12 6 0.000000211 -0.000000126 0.000000307 13 6 -0.000000082 0.000000364 0.000000103 14 6 -0.000000254 0.000000211 -0.000000435 15 6 0.000000164 -0.000000277 -0.000000382 16 6 -0.000000003 0.000000243 0.000000229 17 6 -0.000000182 0.000000624 0.000000344 18 6 -0.000000132 -0.000000485 -0.000000522 19 6 -0.000000043 0.000000408 0.000000384 20 6 -0.000000192 0.000000811 0.000000432 21 6 0.000000336 0.000000048 0.000000887 22 6 0.000000141 -0.000000744 -0.000000265 23 6 -0.000000181 0.000000700 0.000000301 24 6 0.000000143 -0.000000433 -0.000000392 25 6 0.000000359 0.000000463 0.000001013 26 6 0.000000125 -0.000000686 -0.000000552 27 6 -0.000000166 -0.000000235 -0.000000468 28 6 0.000000003 -0.000000681 -0.000000586 29 6 0.000000013 -0.000000190 -0.000000441 30 6 0.000000061 -0.000000388 -0.000000541 31 6 -0.000000054 -0.000000517 -0.000000650 32 1 -0.000000053 -0.000000063 -0.000000231 33 1 0.000000241 -0.000000208 0.000000250 34 1 0.000000228 -0.000000247 0.000000245 35 1 -0.000000353 0.000000303 -0.000000358 36 1 -0.000000339 0.000000414 -0.000000309 37 1 -0.000000363 0.000000151 -0.000000603 38 1 -0.000000021 0.000000339 0.000000327 39 1 -0.000000232 0.000000694 0.000000298 40 1 -0.000000024 0.000000323 0.000000354 41 1 -0.000000315 0.000001029 0.000000459 42 1 0.000000436 -0.000000073 0.000000674 43 1 0.000000197 -0.000000906 -0.000000508 44 1 0.000000296 0.000000474 0.000001071 45 1 0.000000119 -0.000000836 -0.000000722 46 1 -0.000000149 -0.000000042 -0.000000276 47 1 0.000000095 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000020 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001086 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000047 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 9.55D-12 DEPred=-2.13D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.60464242D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.145137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671843 2.621702 2 9 0 -3.554166 -0.958774 1.771964 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827010 2.687797 -0.372870 8 7 0 -3.686369 3.488527 0.624298 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761709 -0.391399 -2.121649 21 6 0 -3.218923 2.462671 1.314825 22 6 0 2.395877 -1.261435 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086143 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653811 -1.243930 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985323 35 1 0 -0.124128 -2.144597 -1.658521 36 1 0 -1.791734 -2.677197 -1.356501 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027783 -2.526459 40 1 0 -5.988686 -1.203348 0.958381 41 1 0 -5.104448 -0.247451 -3.140512 42 1 0 -3.640788 2.041820 2.216537 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129654 -1.051889 2.235747 46 1 0 3.029807 -0.028429 -1.369677 47 1 0 7.251782 -0.321572 1.220409 48 1 0 5.173446 0.698044 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299273 0.000000 5 N 4.998684 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881577 4.569558 6.350368 2.794803 1.350379 8 N 7.089613 4.594900 5.846268 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824662 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138259 4.575354 21 C 5.875429 3.468091 5.732494 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021851 5.085917 6.193115 3.992478 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993894 10.970890 4.760776 6.592031 28 C 6.083332 9.967767 13.469715 7.361036 8.720205 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384948 6.071040 3.308501 4.055945 33 H 3.263172 3.879403 7.413987 2.555992 2.075309 34 H 3.271465 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824479 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326632 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761689 3.034587 5.746303 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084875 6.591286 44 H 7.968117 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696695 12.641317 6.965178 7.982937 46 H 4.883532 7.354193 10.030887 3.813620 5.903890 47 H 6.790837 10.838761 14.473874 8.407999 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032523 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179292 2.946703 4.380061 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417335 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119681 11.709761 1.531703 14 C 3.005868 5.362143 6.863085 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138798 4.269163 12.831146 2.571201 17 C 5.436372 3.613943 4.437417 12.071055 2.543256 18 C 1.375044 5.963231 7.761822 6.860036 4.371307 19 C 6.824709 5.032817 4.720268 14.123171 3.861225 20 C 6.778790 4.599146 4.873440 13.423850 3.838359 21 C 6.033225 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986717 14.370198 4.327774 24 C 2.446590 6.672721 8.631297 5.392573 5.466034 25 C 6.412107 1.323881 1.352939 11.754731 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822387 6.432224 8.561892 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856290 29 C 4.206435 7.441891 9.605106 3.512157 6.788269 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663381 11.766430 1.163035 9.183522 32 H 3.327501 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919328 10.965398 2.202718 35 H 2.756946 5.282494 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784939 11.344978 2.702396 40 H 7.569075 5.850879 5.236981 14.979463 4.725561 41 H 7.516983 5.197800 5.490198 13.818167 4.710258 42 H 6.364525 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945235 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075441 46 H 2.442576 5.653333 7.839128 5.658783 4.695884 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556623 9.770923 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396483 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466714 6.132155 26 C 6.151219 6.637885 8.276399 6.579998 4.721820 27 C 5.188899 5.691322 6.947884 5.362848 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980395 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700778 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839621 8.562702 6.878877 4.850326 46 H 4.528519 5.065652 6.081797 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965323 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414274 4.106001 6.802412 4.128210 4.726020 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102871 7.257718 5.179114 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824139 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710037 11.220753 31 C 11.727428 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332202 5.546784 5.559260 38 H 3.984457 2.885440 4.845001 5.035185 4.196730 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154555 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064408 3.955764 5.098714 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605511 10.828768 46 H 7.242458 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231827 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909299 3.766188 9.655551 1.402996 7.705321 28 C 9.945676 4.417375 12.136945 2.424393 9.959402 29 C 9.056416 4.950162 10.877014 2.424381 8.658311 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244030 6.622184 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915378 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377343 7.303192 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545268 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799569 8.189706 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779869 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242842 4.021116 8.730740 2.146168 6.928798 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348614 5.891267 11.011173 3.410030 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126230 8.077307 7.504467 8.383432 33 H 5.683113 4.819740 6.764273 6.054505 6.927088 34 H 6.965080 6.346867 8.177149 7.655803 8.485121 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586016 7.614805 6.830788 7.755655 38 H 6.852654 5.113929 7.689449 6.183328 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132537 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359369 12.045104 10.421789 11.726094 42 H 9.227374 8.454275 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140568 10.438740 8.973593 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845521 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368893 4.279433 4.505827 4.629358 3.472630 40 H 13.870787 4.519248 6.127352 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000632 6.630352 46 H 4.602419 5.546943 4.307113 5.827729 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177537 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964559 4.810607 0.000000 39 H 3.081172 4.634551 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478888 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239778 4.198416 43 H 6.851317 5.681491 6.554664 8.256401 9.349850 44 H 7.084251 8.241199 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399027 9.219552 11.192502 46 H 5.501218 4.985434 4.180652 5.836434 9.387944 47 H 9.694050 8.522963 8.729777 10.630679 13.272384 48 H 7.810839 7.252988 6.257840 7.893430 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269422 0.000000 45 H 11.588276 9.300111 2.293877 10.228291 0.000000 46 H 8.327661 7.851349 4.769600 7.336189 4.296035 47 H 13.103417 11.190441 4.728487 11.396043 2.463270 48 H 10.347335 10.043510 6.330156 8.910794 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8836699771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293090986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000103 -0.000000618 -0.000000399 2 9 0.000000103 -0.000000034 0.000000148 3 9 -0.000000213 0.000000865 0.000000486 4 8 -0.000000105 0.000000341 0.000000103 5 7 0.000000445 -0.000000085 0.000000487 6 7 0.000000103 -0.000000279 -0.000000296 7 7 0.000000182 0.000000275 0.000000913 8 7 0.000000409 0.000000444 0.000000976 9 7 -0.000000026 -0.000000461 -0.000000665 10 6 -0.000000052 0.000000220 0.000000160 11 6 -0.000000019 -0.000000079 -0.000000199 12 6 0.000000146 -0.000000057 0.000000270 13 6 -0.000000054 0.000000308 0.000000321 14 6 -0.000000340 0.000000251 -0.000000357 15 6 -0.000000220 -0.000000157 -0.000000230 16 6 -0.000000017 0.000000236 0.000000243 17 6 -0.000000171 0.000000624 0.000000241 18 6 0.000000188 -0.000000419 -0.000000331 19 6 -0.000000063 0.000000419 0.000000284 20 6 -0.000000255 0.000000804 0.000000345 21 6 0.000000362 -0.000000015 0.000000670 22 6 0.000000113 -0.000000599 -0.000000642 23 6 -0.000000139 0.000000697 0.000000518 24 6 -0.000000124 -0.000000471 -0.000000547 25 6 0.000000189 0.000000137 0.000000884 26 6 0.000000017 -0.000000699 -0.000000647 27 6 0.000000018 -0.000000173 -0.000000293 28 6 0.000000099 -0.000000701 -0.000000686 29 6 -0.000000199 -0.000000206 -0.000000392 30 6 -0.000000121 -0.000000497 -0.000000546 31 6 -0.000000040 -0.000000358 -0.000000517 32 1 -0.000000077 -0.000000092 -0.000000222 33 1 0.000000183 -0.000000202 0.000000228 34 1 0.000000238 -0.000000231 0.000000251 35 1 -0.000000314 0.000000325 -0.000000411 36 1 -0.000000364 0.000000391 -0.000000345 37 1 -0.000000343 0.000000125 -0.000000633 38 1 0.000000006 0.000000300 0.000000335 39 1 -0.000000219 0.000000714 0.000000246 40 1 0.000000019 0.000000335 0.000000348 41 1 -0.000000302 0.000001033 0.000000438 42 1 0.000000365 -0.000000157 0.000000816 43 1 0.000000224 -0.000000888 -0.000000523 44 1 0.000000259 0.000000454 0.000001141 45 1 0.000000144 -0.000000935 -0.000000627 46 1 -0.000000094 0.000000008 -0.000000286 47 1 0.000000103 -0.000000899 -0.000000729 48 1 -0.000000148 0.000000006 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000419 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 0.000000047 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -1.36D-11 DEPred=-2.15D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.67867482D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 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0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.149663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671830 2.621710 2 9 0 -3.554165 -0.958762 1.771971 3 9 0 -6.963783 -0.889624 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983031 0.745694 6 7 0 1.547138 -1.082995 0.259977 7 7 0 -1.827007 2.687795 -0.372889 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349059 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218927 2.462678 1.314801 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656798 1.224522 27 6 0 3.959571 -0.086071 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153739 0.318158 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717345 0.385045 1.985320 35 1 0 -0.124131 -2.144606 -1.658509 36 1 0 -1.791736 -2.677207 -1.356483 37 1 0 -0.434534 -3.527915 -0.590872 38 1 0 -0.965736 1.199980 -1.302745 39 1 0 -2.690567 0.027765 -2.526459 40 1 0 -5.988684 -1.203344 0.958391 41 1 0 -5.104449 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216515 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874534 4.321611 -1.181347 45 1 0 5.129673 -1.052026 2.235697 46 1 0 3.029788 -0.028304 -1.369631 47 1 0 7.251802 -0.321700 1.220364 48 1 0 5.173427 0.698178 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440687 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881579 4.569560 6.350373 2.794801 1.350379 8 N 7.089619 4.594899 5.846264 4.737954 2.188973 9 N 9.349290 12.781288 15.664392 9.398597 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952137 4.155614 6.402098 2.813290 4.995240 15 C 1.751119 4.152743 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235588 9.933946 4.302824 5.604726 19 C 6.536342 2.339567 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875436 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991260 10.126174 5.050912 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599002 11.068319 5.074722 6.554349 25 C 7.021855 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711001 27 C 4.964231 7.993882 10.970886 4.760763 6.591990 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351894 12.177674 5.927708 7.744641 30 C 6.763163 10.262515 13.379633 7.139473 8.738380 31 C 8.188649 11.647217 14.626435 8.360957 9.972909 32 H 2.800027 2.384948 6.071039 3.308502 4.055947 33 H 3.263177 3.879402 7.413987 2.555991 2.075308 34 H 3.271470 2.285879 6.394991 3.353958 2.058681 35 H 4.393231 4.993952 6.957207 2.513474 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893429 4.681418 7.093374 3.842265 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609745 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761444 5.393759 42 H 5.761696 3.034582 5.746294 4.830501 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968121 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696710 12.641320 6.965195 7.983001 46 H 4.883529 7.354172 10.030880 3.813590 5.903811 47 H 6.790837 10.838774 14.473879 8.408014 9.645211 48 H 7.106840 9.817248 12.278596 6.077089 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179293 2.946703 4.380058 10.275986 0.000000 11 C 2.480918 4.441430 5.821286 10.016627 1.556886 12 C 3.535545 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119676 11.709761 1.531702 14 C 3.005868 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527075 16 C 5.492511 4.138801 4.269161 12.831145 2.571201 17 C 5.436372 3.613946 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824708 5.032821 4.720265 14.123171 3.861224 20 C 6.778789 4.599150 4.873434 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986713 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754722 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767394 27 C 2.822395 6.432176 8.561845 4.835151 5.497375 28 C 4.866611 8.728566 10.688995 3.509381 7.856300 29 C 4.206440 7.441846 9.605061 3.512157 6.788259 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455179 9.663372 11.766424 1.163035 9.183521 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330943 2.162198 34 H 3.973513 3.297852 3.919329 10.965393 2.202718 35 H 2.756946 5.282491 7.045057 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260154 6.373504 7.828250 10.151664 3.496611 38 H 3.737462 1.954485 4.043845 9.561801 1.929021 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569075 5.850883 5.236980 14.979462 4.725561 41 H 7.516982 5.197805 5.490193 13.818170 4.710258 42 H 6.364528 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130103 2.102444 2.147869 11.945224 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075458 46 H 2.442590 5.653241 7.839039 5.658782 4.695859 47 H 5.834818 9.696405 11.598138 3.486760 8.845934 48 H 4.840889 7.556547 9.770844 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548293 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476764 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132154 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691291 6.947876 5.362875 4.108238 28 C 7.339018 7.754993 9.366538 7.651542 5.968497 29 C 6.549920 6.958952 8.211045 6.628860 5.493890 30 C 7.514188 7.898428 9.341686 7.676715 6.294983 31 C 8.887423 9.217865 10.634233 8.980401 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608766 34 H 2.741323 1.088989 2.867492 4.219674 3.047594 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235150 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339363 6.839669 8.562713 6.878835 4.850317 46 H 4.528531 5.065592 6.081780 4.610956 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013782 7.379095 8.447619 6.965364 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257722 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272512 10.047958 3.777795 11.631091 11.431686 29 C 9.340701 8.603732 3.756219 10.622166 9.967674 30 C 10.389084 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570091 5.448030 5.721977 34 H 2.914797 4.173434 4.657471 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965025 5.338906 4.190253 3.825057 37 H 4.581053 4.600168 4.332199 5.546784 5.559257 38 H 3.984457 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598904 7.064415 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461506 4.629229 7.980421 5.938691 5.163160 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242441 6.469272 2.659850 8.498591 7.836122 47 H 11.216991 11.087237 4.657330 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825192 0.000000 23 C 4.713789 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910551 3.036309 11.050024 1.402751 9.138069 27 C 7.909257 3.766181 9.655546 1.402996 7.705271 28 C 9.945710 4.417375 12.136950 2.424392 9.959438 29 C 9.056376 4.950156 10.877011 2.424381 8.658263 30 C 10.014957 5.216376 12.062682 2.800118 9.744614 31 C 11.244025 6.622179 13.321775 4.229539 10.822219 32 H 4.794931 4.236353 4.838302 5.688421 5.922337 33 H 3.253466 3.760958 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744740 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875437 4.703479 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089499 5.509244 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508620 2.163202 9.947129 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799560 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104960 2.747015 11.315091 2.163251 9.557830 46 H 7.242762 4.021108 8.730731 2.146168 6.928703 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348546 5.891259 11.011167 3.410030 8.717502 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504472 8.383432 33 H 5.683148 4.819701 6.764301 6.054471 6.927084 34 H 6.965106 6.346840 8.177170 7.655777 8.485118 35 H 6.172716 4.650627 7.109568 5.830357 6.966613 36 H 7.656107 6.331383 8.707999 7.563925 8.671665 37 H 6.517084 5.586053 7.614778 6.830822 7.755658 38 H 6.852675 5.113902 7.689467 6.183304 7.402093 39 H 8.698087 6.868168 9.566561 7.931480 9.229652 40 H 11.132542 10.166389 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227416 8.454237 10.345862 9.660425 10.545993 43 H 2.935385 4.308808 4.267098 5.311012 5.297209 44 H 9.726318 8.140516 10.438777 8.973541 10.097063 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318474 0.000000 34 H 9.845516 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472626 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823677 4.719347 3.650930 2.549127 6.701417 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000680 6.630311 46 H 4.602419 5.546955 4.307037 5.827677 3.809119 47 H 2.670549 8.961732 7.669001 9.029410 8.124979 48 H 2.672845 8.031254 6.531285 8.177495 6.058503 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417976 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754099 2.505922 4.300761 42 H 6.201182 7.013102 4.499981 5.239771 4.198409 43 H 6.851318 5.681490 6.554663 8.256402 9.349852 44 H 7.084248 8.241196 3.660986 4.503363 6.693395 45 H 7.965605 6.714158 7.399062 9.219557 11.192510 46 H 5.501268 4.985506 4.180594 5.836425 9.387931 47 H 9.694025 8.522920 8.729806 10.630687 13.272392 48 H 7.810881 7.253044 6.257799 7.893426 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300183 2.293900 10.228366 0.000000 46 H 8.327656 7.851277 4.769584 7.336090 4.296035 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347335 10.043448 6.330140 8.910704 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838440254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294831057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3029 1977. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000118 -0.000000508 -0.000000351 2 9 0.000000090 -0.000000042 0.000000182 3 9 -0.000000194 0.000000877 0.000000519 4 8 -0.000000055 0.000000239 0.000000161 5 7 0.000000066 0.000000151 0.000000691 6 7 -0.000000225 -0.000000101 -0.000000384 7 7 0.000000229 0.000000144 0.000000454 8 7 0.000000322 -0.000000086 0.000001057 9 7 -0.000000104 -0.000000411 -0.000000562 10 6 0.000000011 0.000000063 0.000000059 11 6 -0.000000182 0.000000099 -0.000000219 12 6 0.000000215 -0.000000133 0.000000308 13 6 -0.000000088 0.000000363 0.000000111 14 6 -0.000000256 0.000000210 -0.000000438 15 6 0.000000168 -0.000000319 -0.000000386 16 6 -0.000000003 0.000000243 0.000000236 17 6 -0.000000186 0.000000624 0.000000338 18 6 -0.000000131 -0.000000472 -0.000000518 19 6 -0.000000043 0.000000408 0.000000383 20 6 -0.000000194 0.000000811 0.000000432 21 6 0.000000345 0.000000064 0.000000912 22 6 0.000000150 -0.000000777 -0.000000272 23 6 -0.000000181 0.000000700 0.000000300 24 6 0.000000142 -0.000000429 -0.000000392 25 6 0.000000412 0.000000504 0.000001057 26 6 0.000000123 -0.000000688 -0.000000552 27 6 -0.000000163 -0.000000233 -0.000000467 28 6 0.000000004 -0.000000677 -0.000000590 29 6 0.000000017 -0.000000191 -0.000000440 30 6 0.000000061 -0.000000388 -0.000000543 31 6 -0.000000062 -0.000000519 -0.000000646 32 1 -0.000000056 -0.000000060 -0.000000229 33 1 0.000000241 -0.000000208 0.000000249 34 1 0.000000229 -0.000000248 0.000000245 35 1 -0.000000353 0.000000302 -0.000000357 36 1 -0.000000339 0.000000413 -0.000000311 37 1 -0.000000363 0.000000151 -0.000000602 38 1 -0.000000019 0.000000341 0.000000329 39 1 -0.000000234 0.000000693 0.000000298 40 1 -0.000000024 0.000000323 0.000000354 41 1 -0.000000314 0.000001029 0.000000459 42 1 0.000000435 -0.000000072 0.000000674 43 1 0.000000198 -0.000000910 -0.000000509 44 1 0.000000295 0.000000472 0.000001069 45 1 0.000000119 -0.000000837 -0.000000722 46 1 -0.000000149 -0.000000042 -0.000000276 47 1 0.000000094 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000020 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001069 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000048 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.09D-11 DEPred=-2.15D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.86066207D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 -0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D2 -3.11969 0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00336 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 -0.00000 0.00000 0.00000 0.00000 -1.01759 D11 1.05831 0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 -0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 D14 -2.27255 0.00000 0.00000 0.00001 0.00001 -2.27255 D15 -0.20216 0.00000 0.00000 0.00001 0.00001 -0.20215 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 -0.00000 -0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D21 3.12029 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 -0.00000 -0.00000 -3.12589 D24 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D29 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.91270 -0.00000 0.00000 -0.00000 -0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 -0.00000 0.00000 -0.00000 -0.00000 -2.99198 D33 -2.98231 -0.00000 0.00000 -0.00000 -0.00000 -2.98231 D34 -0.82892 0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 -0.00000 -0.00000 1.22159 D36 1.19235 0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 0.00000 0.00000 0.00000 0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 0.00000 0.00000 0.00000 0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 0.00000 0.00000 -0.83595 D41 -2.94447 0.00000 0.00000 0.00000 0.00000 -2.94447 D42 -2.98212 0.00000 0.00000 0.00000 0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 0.00000 0.00000 1.22054 D44 -0.88797 0.00000 0.00000 0.00000 0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 -0.00000 0.00000 0.00000 0.00000 -2.96089 D47 1.21379 0.00000 0.00000 0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 -0.00000 -0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 0.00000 0.00000 -0.00000 -0.00000 2.19438 D54 1.11662 -0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 -0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88756 D64 -1.23549 -0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 -0.00000 0.00000 -0.00000 -0.00000 -2.23422 D66 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0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12450 0.00000 0.00000 -0.00001 -0.00001 -3.12451 D87 3.12843 -0.00000 0.00000 0.00000 0.00000 3.12843 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95719 -0.00000 0.00000 -0.00007 -0.00007 -2.95726 D90 0.18739 -0.00000 0.00000 -0.00007 -0.00007 0.18733 D91 0.20199 -0.00000 0.00000 -0.00007 -0.00007 0.20192 D92 -2.93661 -0.00000 0.00000 -0.00007 -0.00007 -2.93668 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.175638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671842 2.621702 2 9 0 -3.554166 -0.958775 1.771964 3 9 0 -6.963783 -0.889610 -1.441935 4 8 0 -0.771346 0.245919 -1.229450 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827010 2.687796 -0.372870 8 7 0 -3.686369 3.488527 0.624298 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349060 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218923 2.462671 1.314825 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737676 -1.129739 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086143 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653811 -1.243930 32 1 0 -1.545339 -2.022944 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985323 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677197 -1.356501 37 1 0 -0.434535 -3.527912 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027784 -2.526459 40 1 0 -5.988686 -1.203349 0.958381 41 1 0 -5.104449 -0.247451 -3.140512 42 1 0 -3.640788 2.041820 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129654 -1.051889 2.235747 46 1 0 3.029807 -0.028429 -1.369677 47 1 0 7.251782 -0.321573 1.220409 48 1 0 5.173446 0.698044 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998683 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881576 4.569558 6.350368 2.794803 1.350379 8 N 7.089612 4.594900 5.846267 4.737958 2.188973 9 N 9.349293 12.781291 15.664391 9.398596 11.012357 10 C 3.820455 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595795 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813290 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604722 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875429 3.468091 5.732493 4.168688 1.342215 22 C 1.714180 5.991259 10.126174 5.050911 5.788778 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554347 25 C 7.021850 5.085917 6.193115 3.992479 2.086161 26 C 4.709569 8.703887 12.383744 6.452143 7.710964 27 C 4.964234 7.993894 10.970890 4.760776 6.592031 28 C 6.083332 9.967766 13.469715 7.361036 8.720205 29 C 6.283836 9.351905 12.177676 5.927719 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360956 9.972915 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263171 3.879403 7.413987 2.555992 2.075309 34 H 3.271464 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993953 6.957211 2.513476 5.170053 36 H 4.824479 3.980758 5.472920 3.098700 5.121837 37 H 3.893430 4.681416 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761688 3.034587 5.746302 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591286 44 H 7.968117 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696694 12.641317 6.965178 7.982937 46 H 4.883532 7.354192 10.030887 3.813619 5.903890 47 H 6.790837 10.838761 14.473874 8.407998 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032523 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821287 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138798 4.269163 12.831146 2.571201 17 C 5.436372 3.613943 4.437417 12.071055 2.543256 18 C 1.375044 5.963231 7.761822 6.860035 4.371307 19 C 6.824709 5.032817 4.720267 14.123171 3.861225 20 C 6.778790 4.599146 4.873439 13.423851 3.838359 21 C 6.033225 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919993 7.772185 4.748264 23 C 7.356620 5.202483 4.986717 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323881 1.352939 11.754731 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822387 6.432224 8.561892 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856290 29 C 4.206435 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663381 11.766430 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330948 2.162198 34 H 3.973510 3.297852 3.919328 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747545 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737461 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529780 4.784938 11.344978 2.702396 40 H 7.569075 5.850879 5.236981 14.979462 4.725561 41 H 7.516983 5.197800 5.490198 13.818167 4.710258 42 H 6.364525 3.226779 2.151805 12.886829 3.901787 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945235 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075441 46 H 2.442576 5.653332 7.839128 5.658783 4.695884 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556623 9.770923 3.491783 7.107913 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857400 4.481199 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132155 26 C 6.151219 6.637885 8.276399 6.579998 4.721820 27 C 5.188899 5.691322 6.947884 5.362848 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628835 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047592 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168285 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959782 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180841 6.979218 45 H 6.339375 6.839620 8.562702 6.878877 4.850326 46 H 4.528519 5.065652 6.081797 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965323 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106001 6.802412 4.128210 4.726019 22 C 6.631154 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179114 4.750255 26 C 9.090142 9.070487 2.508881 10.458046 10.443116 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603735 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727428 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570086 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579859 3.813007 4.066254 5.604466 4.979493 36 H 3.405854 2.965027 5.338907 4.190254 3.825059 37 H 4.581053 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885440 4.845000 5.035185 4.196730 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154555 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598912 7.064408 3.955764 5.098713 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605511 10.828768 46 H 7.242457 6.469283 2.659850 8.498604 7.836130 47 H 11.216981 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231827 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909299 3.766188 9.655551 1.402996 7.705321 28 C 9.945676 4.417375 12.136945 2.424393 9.959402 29 C 9.056416 4.950162 10.877015 2.424381 8.658311 30 C 10.014960 5.216380 12.062681 2.800119 9.744619 31 C 11.244030 6.622184 13.321774 4.229540 10.822227 32 H 4.794931 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887185 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577221 5.089498 5.509243 3.140628 39 H 4.578569 7.200832 3.377343 7.303193 4.142003 40 H 4.608507 8.508619 2.163202 9.947130 5.903385 41 H 5.545267 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883915 4.799569 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779869 8.548409 1.081036 45 H 9.104888 2.747008 11.315086 2.163252 9.557757 46 H 7.242842 4.021116 8.730740 2.146168 6.928797 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348614 5.891267 11.011173 3.410030 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683113 4.819740 6.764273 6.054505 6.927088 34 H 6.965079 6.346867 8.177149 7.655802 8.485121 35 H 6.172737 4.650595 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586017 7.614805 6.830788 7.755655 38 H 6.852654 5.113929 7.689449 6.183327 7.402094 39 H 8.698082 6.868172 9.566556 7.931482 9.229650 40 H 11.132536 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726094 42 H 9.227374 8.454274 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140568 10.438740 8.973593 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845520 2.588693 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857325 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505827 4.629358 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856727 5.778099 6.575076 6.176300 5.531641 42 H 11.823681 4.719348 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000632 6.630352 46 H 4.602419 5.546943 4.307113 5.827729 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177536 6.058456 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250606 4.754097 2.505922 4.300761 42 H 6.201187 7.013104 4.499985 5.239777 4.198416 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084251 8.241200 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399027 9.219552 11.192501 46 H 5.501219 4.985435 4.180652 5.836435 9.387944 47 H 9.694050 8.522963 8.729777 10.630680 13.272383 48 H 7.810839 7.252989 6.257840 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006749 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448615 4.162932 9.269421 0.000000 45 H 11.588276 9.300111 2.293877 10.228291 0.000000 46 H 8.327661 7.851349 4.769600 7.336189 4.296035 47 H 13.103418 11.190441 4.728487 11.396043 2.463270 48 H 10.347335 10.043510 6.330156 8.910794 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837024990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293416179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3352 2942. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000118 -0.000000676 -0.000000405 2 9 0.000000099 -0.000000034 0.000000156 3 9 -0.000000213 0.000000865 0.000000486 4 8 -0.000000123 0.000000335 0.000000101 5 7 0.000000442 -0.000000098 0.000000488 6 7 0.000000109 -0.000000314 -0.000000300 7 7 0.000000212 0.000000318 0.000000965 8 7 0.000000457 0.000000500 0.000001014 9 7 -0.000000027 -0.000000461 -0.000000664 10 6 -0.000000050 0.000000218 0.000000161 11 6 -0.000000020 -0.000000082 -0.000000200 12 6 0.000000141 -0.000000047 0.000000269 13 6 -0.000000046 0.000000310 0.000000309 14 6 -0.000000338 0.000000252 -0.000000353 15 6 -0.000000226 -0.000000103 -0.000000225 16 6 -0.000000016 0.000000237 0.000000234 17 6 -0.000000165 0.000000624 0.000000248 18 6 0.000000188 -0.000000435 -0.000000336 19 6 -0.000000064 0.000000419 0.000000285 20 6 -0.000000253 0.000000804 0.000000345 21 6 0.000000349 -0.000000036 0.000000640 22 6 0.000000102 -0.000000557 -0.000000633 23 6 -0.000000139 0.000000697 0.000000518 24 6 -0.000000123 -0.000000476 -0.000000547 25 6 0.000000122 0.000000082 0.000000826 26 6 0.000000020 -0.000000697 -0.000000646 27 6 0.000000015 -0.000000175 -0.000000294 28 6 0.000000097 -0.000000705 -0.000000681 29 6 -0.000000203 -0.000000204 -0.000000394 30 6 -0.000000121 -0.000000497 -0.000000544 31 6 -0.000000033 -0.000000356 -0.000000522 32 1 -0.000000073 -0.000000096 -0.000000225 33 1 0.000000183 -0.000000202 0.000000229 34 1 0.000000238 -0.000000230 0.000000251 35 1 -0.000000314 0.000000326 -0.000000411 36 1 -0.000000363 0.000000392 -0.000000343 37 1 -0.000000344 0.000000126 -0.000000634 38 1 0.000000004 0.000000298 0.000000331 39 1 -0.000000217 0.000000715 0.000000246 40 1 0.000000018 0.000000335 0.000000348 41 1 -0.000000302 0.000001033 0.000000437 42 1 0.000000365 -0.000000158 0.000000815 43 1 0.000000223 -0.000000883 -0.000000521 44 1 0.000000261 0.000000456 0.000001143 45 1 0.000000144 -0.000000934 -0.000000628 46 1 -0.000000093 0.000000008 -0.000000286 47 1 0.000000103 -0.000000899 -0.000000729 48 1 -0.000000148 0.000000006 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000049 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -5.82D-11 DEPred=-2.18D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.15783786D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 -0.00000 0.00000 -0.00000 -0.00000 2.11226 A50 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A51 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 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-0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.208992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671831 2.621710 2 9 0 -3.554165 -0.958761 1.771971 3 9 0 -6.963783 -0.889624 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983031 0.745694 6 7 0 1.547138 -1.082996 0.259977 7 7 0 -1.827007 2.687795 -0.372888 8 7 0 -3.686371 3.488529 0.624266 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879069 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548627 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761710 -0.391416 -2.121646 21 6 0 -3.218927 2.462678 1.314801 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805267 3.579433 -0.398395 26 6 0 5.127248 -0.656798 1.224522 27 6 0 3.959571 -0.086071 -0.813439 28 6 0 6.326044 -0.253799 0.657962 29 6 0 5.153739 0.318157 -1.390278 30 6 0 6.345015 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293426 1.048741 1.149654 34 1 0 -1.717345 0.385045 1.985320 35 1 0 -0.124131 -2.144606 -1.658509 36 1 0 -1.791736 -2.677206 -1.356483 37 1 0 -0.434534 -3.527915 -0.590872 38 1 0 -0.965737 1.199981 -1.302745 39 1 0 -2.690567 0.027765 -2.526459 40 1 0 -5.988685 -1.203344 0.958391 41 1 0 -5.104449 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216515 43 1 0 3.077528 -1.238501 3.243620 44 1 0 -2.874534 4.321611 -1.181346 45 1 0 5.129673 -1.052025 2.235697 46 1 0 3.029788 -0.028305 -1.369631 47 1 0 7.251802 -0.321699 1.220364 48 1 0 5.173427 0.698177 -2.406792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998689 3.437480 6.055995 2.947769 0.000000 6 N 2.562567 5.322110 8.681570 3.059374 4.790868 7 N 5.881580 4.569560 6.350373 2.794801 1.350379 8 N 7.089620 4.594900 5.846265 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012350 10 C 3.820457 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124263 6.366440 2.394038 3.813388 12 C 3.595800 2.905839 6.364943 2.406382 1.443678 13 C 4.991026 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824660 2.990881 4.283515 16 C 5.221349 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235589 9.933946 4.302824 5.604727 19 C 6.536342 2.339566 2.346901 4.867275 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875437 3.468089 5.732489 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788783 23 C 7.489451 3.597265 1.340750 4.996214 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554349 25 C 7.021856 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703896 12.383747 6.452155 7.711001 27 C 4.964231 7.993883 10.970886 4.760763 6.591990 28 C 6.083331 9.967774 13.469718 7.361047 8.720235 29 C 6.283833 9.351895 12.177673 5.927709 7.744641 30 C 6.763163 10.262516 13.379633 7.139473 8.738381 31 C 8.188649 11.647217 14.626435 8.360957 9.972909 32 H 2.800027 2.384949 6.071039 3.308502 4.055947 33 H 3.263177 3.879402 7.413987 2.555992 2.075308 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957207 2.513474 5.170051 36 H 4.824478 3.980758 5.472917 3.098701 5.121837 37 H 3.893428 4.681418 7.093374 3.842264 5.910776 38 H 5.155366 4.562237 6.353139 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952596 2.578492 2.609745 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761697 3.034582 5.746294 4.830502 2.129496 43 H 2.451894 6.798776 11.086208 6.084875 6.591289 44 H 7.968122 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696711 12.641320 6.965195 7.983001 46 H 4.883529 7.354172 10.030880 3.813590 5.903811 47 H 6.790836 10.838774 14.473879 8.408014 9.645211 48 H 7.106841 9.817248 12.278596 6.077089 8.032458 6 7 8 9 10 6 N 0.000000 7 N 5.099435 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179293 2.946703 4.380058 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313185 1.549554 13 C 4.624162 3.312941 4.119677 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891481 6.452982 8.858219 2.527076 16 C 5.492512 4.138801 4.269161 12.831145 2.571201 17 C 5.436372 3.613947 4.437412 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371308 19 C 6.824709 5.032821 4.720265 14.123171 3.861224 20 C 6.778789 4.599150 4.873435 13.423853 3.838359 21 C 6.033227 2.199185 1.322011 12.276193 3.504229 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202487 4.986714 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412108 1.323881 1.352939 11.754722 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767394 27 C 2.822395 6.432177 8.561845 4.835151 5.497375 28 C 4.866611 8.728566 10.688995 3.509381 7.856300 29 C 4.206440 7.441846 9.605061 3.512157 6.788259 30 C 5.059976 8.535939 10.622198 2.592457 7.869071 31 C 6.455179 9.663373 11.766424 1.163035 9.183522 32 H 3.327502 4.929215 5.928086 10.926735 2.142094 33 H 2.953558 2.712287 4.211968 9.330943 2.162198 34 H 3.973513 3.297852 3.919329 10.965394 2.202718 35 H 2.756946 5.282491 7.045058 9.256724 2.813202 36 H 4.037640 5.454534 6.747541 11.012166 2.760225 37 H 3.260154 6.373504 7.828250 10.151664 3.496611 38 H 3.737462 1.954485 4.043845 9.561801 1.929022 39 H 5.191933 3.529782 4.784933 11.344980 2.702396 40 H 7.569075 5.850883 5.236980 14.979462 4.725561 41 H 7.516982 5.197805 5.490193 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886825 3.901783 43 H 3.356844 7.249096 8.657723 7.743185 5.761917 44 H 7.130103 2.102444 2.147869 11.945224 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075458 46 H 2.442590 5.653242 7.839039 5.658782 4.695859 47 H 5.834818 9.696405 11.598138 3.486760 8.845935 48 H 4.840889 7.556548 9.770844 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502133 2.878555 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857399 4.481198 17 C 3.548292 3.643927 1.395742 3.599730 4.883345 18 C 3.663321 4.366460 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798990 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691291 6.947876 5.362875 4.108238 28 C 7.339018 7.754994 9.366538 7.651542 5.968497 29 C 6.549920 6.958953 8.211045 6.628860 5.493890 30 C 7.514188 7.898428 9.341687 7.676715 6.294983 31 C 8.887423 9.217866 10.634233 8.980401 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724198 3.888081 2.128570 3.580769 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959781 2.864006 3.700771 6.235151 5.545711 43 H 4.950126 5.342574 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180838 6.979217 45 H 6.339363 6.839669 8.562713 6.878836 4.850317 46 H 4.528531 5.065592 6.081780 4.610955 3.695194 47 H 8.283083 8.673920 10.361687 8.623978 6.869058 48 H 7.013781 7.379095 8.447619 6.965364 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105996 6.802418 4.128206 4.726014 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579967 4.102868 7.257722 5.179114 4.750253 26 C 9.090149 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446673 2.476205 9.327940 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753925 3.832462 4.316581 3.980424 4.803246 33 H 4.122447 4.470817 3.570091 5.448030 5.721977 34 H 2.914797 4.173434 4.657472 4.199276 5.170901 35 H 4.579857 3.813003 4.066253 5.604463 4.979489 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581053 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885442 4.845003 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316698 4.598905 7.064415 3.955756 5.098705 43 H 7.547695 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629229 7.980421 5.938691 5.163160 45 H 9.233687 9.480854 2.741198 10.605519 10.828772 46 H 7.242441 6.469272 2.659850 8.498591 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998773 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713789 8.820789 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962366 0.000000 26 C 8.910551 3.036309 11.050024 1.402751 9.138069 27 C 7.909258 3.766181 9.655546 1.402996 7.705272 28 C 9.945711 4.417375 12.136950 2.424392 9.959438 29 C 9.056376 4.950156 10.877011 2.424381 8.658264 30 C 10.014957 5.216376 12.062682 2.800118 9.744614 31 C 11.244025 6.622179 13.321775 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568851 3.887184 34 H 2.649698 4.450338 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744740 4.853032 6.445231 36 H 5.965823 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703479 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089499 5.509245 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608503 8.508620 2.163202 9.947130 5.903386 41 H 5.545262 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799561 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946807 8.431135 44 H 3.131292 8.473991 5.779870 8.548410 1.081036 45 H 9.104960 2.747015 11.315091 2.163251 9.557830 46 H 7.242762 4.021108 8.730731 2.146168 6.928704 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348546 5.891259 11.011167 3.410030 8.717503 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813217 6.126237 8.077303 7.504472 8.383432 33 H 5.683149 4.819701 6.764301 6.054471 6.927084 34 H 6.965106 6.346840 8.177170 7.655778 8.485118 35 H 6.172716 4.650626 7.109568 5.830357 6.966613 36 H 7.656107 6.331382 8.707999 7.563925 8.671665 37 H 6.517085 5.586053 7.614778 6.830821 7.755658 38 H 6.852676 5.113903 7.689468 6.183304 7.402094 39 H 8.698087 6.868168 9.566561 7.931479 9.229652 40 H 11.132542 10.166389 12.354936 11.488464 12.522098 41 H 11.131427 9.359368 12.045107 10.421788 11.726096 42 H 9.227416 8.454238 10.345862 9.660425 10.545993 43 H 2.935385 4.308808 4.267098 5.311012 5.297209 44 H 9.726318 8.140516 10.438777 8.973542 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845517 2.588695 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063134 2.488745 4.898482 4.857327 1.774752 38 H 8.563015 4.032642 2.547378 3.469928 3.467150 39 H 10.368896 4.279433 4.505828 4.629359 3.472625 40 H 13.870786 4.519247 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823677 4.719348 3.650930 2.549127 6.701418 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000680 6.630312 46 H 4.602419 5.546955 4.307038 5.827677 3.809119 47 H 2.670549 8.961732 7.669001 9.029410 8.124979 48 H 2.672845 8.031254 6.531285 8.177496 6.058503 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964561 4.810607 0.000000 39 H 3.081171 4.634549 2.417975 0.000000 40 H 5.014508 6.217108 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499981 5.239771 4.198409 43 H 6.851318 5.681491 6.554664 8.256402 9.349852 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965605 6.714159 7.399062 9.219557 11.192510 46 H 5.501267 4.985506 4.180595 5.836425 9.387931 47 H 9.694025 8.522920 8.729807 10.630687 13.272392 48 H 7.810880 7.253044 6.257799 7.893425 11.812407 41 42 43 44 45 41 H 0.000000 42 H 6.006741 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300183 2.293900 10.228366 0.000000 46 H 8.327656 7.851278 4.769585 7.336091 4.296035 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347334 10.043448 6.330140 8.910705 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864037 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838005092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294395927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3652 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000098 -0.000000431 -0.000000343 2 9 0.000000095 -0.000000042 0.000000169 3 9 -0.000000194 0.000000877 0.000000519 4 8 -0.000000030 0.000000249 0.000000163 5 7 0.000000070 0.000000167 0.000000689 6 7 -0.000000232 -0.000000055 -0.000000378 7 7 0.000000189 0.000000088 0.000000387 8 7 0.000000259 -0.000000159 0.000001006 9 7 -0.000000103 -0.000000411 -0.000000563 10 6 0.000000008 0.000000065 0.000000058 11 6 -0.000000181 0.000000103 -0.000000218 12 6 0.000000220 -0.000000145 0.000000310 13 6 -0.000000100 0.000000361 0.000000127 14 6 -0.000000260 0.000000208 -0.000000444 15 6 0.000000176 -0.000000390 -0.000000392 16 6 -0.000000005 0.000000242 0.000000249 17 6 -0.000000194 0.000000624 0.000000328 18 6 -0.000000132 -0.000000451 -0.000000511 19 6 -0.000000041 0.000000408 0.000000382 20 6 -0.000000197 0.000000811 0.000000431 21 6 0.000000362 0.000000093 0.000000951 22 6 0.000000163 -0.000000833 -0.000000284 23 6 -0.000000181 0.000000700 0.000000300 24 6 0.000000141 -0.000000421 -0.000000392 25 6 0.000000498 0.000000577 0.000001132 26 6 0.000000120 -0.000000691 -0.000000553 27 6 -0.000000160 -0.000000231 -0.000000466 28 6 0.000000006 -0.000000672 -0.000000597 29 6 0.000000022 -0.000000194 -0.000000438 30 6 0.000000061 -0.000000388 -0.000000546 31 6 -0.000000071 -0.000000521 -0.000000641 32 1 -0.000000062 -0.000000055 -0.000000226 33 1 0.000000242 -0.000000208 0.000000248 34 1 0.000000229 -0.000000250 0.000000244 35 1 -0.000000353 0.000000302 -0.000000357 36 1 -0.000000341 0.000000412 -0.000000313 37 1 -0.000000362 0.000000151 -0.000000601 38 1 -0.000000016 0.000000344 0.000000335 39 1 -0.000000237 0.000000690 0.000000298 40 1 -0.000000024 0.000000324 0.000000353 41 1 -0.000000314 0.000001029 0.000000460 42 1 0.000000435 -0.000000071 0.000000675 43 1 0.000000200 -0.000000916 -0.000000511 44 1 0.000000293 0.000000469 0.000001066 45 1 0.000000118 -0.000000838 -0.000000721 46 1 -0.000000149 -0.000000041 -0.000000276 47 1 0.000000094 -0.000000857 -0.000000745 48 1 -0.000000164 -0.000000021 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001132 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000051 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 5.68D-11 DEPred=-2.21D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.73812576D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 0.00000 0.00000 0.00000 0.00000 3.13096 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00773 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.287362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671841 2.621702 2 9 0 -3.554165 -0.958775 1.771964 3 9 0 -6.963783 -0.889610 -1.441934 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101968 1.983026 0.745709 6 7 0 1.547138 -1.082995 0.259973 7 7 0 -1.827010 2.687796 -0.372870 8 7 0 -3.686369 3.488527 0.624297 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491789 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787608 1.042883 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643292 -0.980272 1.083769 19 6 0 -5.275577 -0.934681 0.187750 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218923 2.462671 1.314824 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737676 -1.129738 24 6 0 3.928008 -0.574166 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127237 -0.656725 1.224547 27 6 0 3.959581 -0.086142 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653811 -1.243930 32 1 0 -1.545339 -2.022944 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985322 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677198 -1.356501 37 1 0 -0.434536 -3.527913 -0.590892 38 1 0 -0.965736 1.199988 -1.302737 39 1 0 -2.690566 0.027784 -2.526459 40 1 0 -5.988685 -1.203349 0.958382 41 1 0 -5.104449 -0.247450 -3.140512 42 1 0 -3.640788 2.041820 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129654 -1.051889 2.235747 46 1 0 3.029807 -0.028428 -1.369677 47 1 0 7.251782 -0.321573 1.220409 48 1 0 5.173446 0.698045 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440684 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561877 4.266598 6.299274 0.000000 5 N 4.998682 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059373 4.790866 7 N 5.881575 4.569558 6.350368 2.794802 1.350379 8 N 7.089611 4.594900 5.846267 4.737958 2.188972 9 N 9.349293 12.781290 15.664391 9.398596 11.012357 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813387 12 C 3.595794 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402101 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235587 9.933946 4.302822 5.604722 19 C 6.536340 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138260 4.575354 21 C 5.875428 3.468091 5.732493 4.168688 1.342215 22 C 1.714180 5.991258 10.126173 5.050910 5.788777 23 C 7.489450 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554346 25 C 7.021849 5.085917 6.193115 3.992479 2.086161 26 C 4.709569 8.703886 12.383744 6.452143 7.710964 27 C 4.964234 7.993893 10.970890 4.760775 6.592031 28 C 6.083332 9.967766 13.469715 7.361036 8.720205 29 C 6.283836 9.351904 12.177676 5.927718 7.744679 30 C 6.763166 10.262517 13.379632 7.139472 8.738384 31 C 8.188652 11.647219 14.626433 8.360955 9.972915 32 H 2.800027 2.384947 6.071040 3.308501 4.055945 33 H 3.263170 3.879403 7.413987 2.555991 2.075309 34 H 3.271463 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993952 6.957211 2.513476 5.170053 36 H 4.824479 3.980758 5.472920 3.098700 5.121837 37 H 3.893431 4.681415 7.093376 3.842265 5.910776 38 H 5.155363 4.562238 6.353138 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326633 3.857007 40 H 6.952594 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761687 3.034586 5.746302 4.830505 2.129496 43 H 2.451892 6.798774 11.086207 6.084874 6.591285 44 H 7.968116 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696694 12.641317 6.965178 7.982937 46 H 4.883532 7.354192 10.030887 3.813619 5.903890 47 H 6.790837 10.838761 14.473874 8.407998 9.645162 48 H 7.106844 9.817265 12.278600 6.077107 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179292 2.946703 4.380060 10.275987 0.000000 11 C 2.480919 4.441430 5.821286 10.016625 1.556886 12 C 3.535543 2.417334 3.596275 10.313190 1.549554 13 C 4.624162 3.312939 4.119680 11.709761 1.531703 14 C 3.005869 5.362143 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138798 4.269163 12.831146 2.571201 17 C 5.436372 3.613943 4.437416 12.071055 2.543256 18 C 1.375044 5.963230 7.761822 6.860035 4.371307 19 C 6.824708 5.032817 4.720267 14.123171 3.861225 20 C 6.778790 4.599145 4.873439 13.423851 3.838359 21 C 6.033224 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919993 7.772185 4.748263 23 C 7.356620 5.202483 4.986716 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412107 1.323881 1.352939 11.754731 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822388 6.432223 8.561891 4.835152 5.497387 28 C 4.866614 8.728536 10.688957 3.509380 7.856290 29 C 4.206435 7.441890 9.605106 3.512157 6.788269 30 C 5.059975 8.535945 10.622202 2.592457 7.869072 31 C 6.455178 9.663381 11.766430 1.163035 9.183522 32 H 3.327502 4.929213 5.928085 10.926734 2.142093 33 H 2.953554 2.712289 4.211967 9.330948 2.162198 34 H 3.973509 3.297852 3.919328 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747544 11.012158 2.760224 37 H 3.260157 6.373504 7.828252 10.151659 3.496611 38 H 3.737460 1.954487 4.043849 9.561803 1.929021 39 H 5.191933 3.529779 4.784938 11.344978 2.702396 40 H 7.569075 5.850879 5.236981 14.979462 4.725561 41 H 7.516983 5.197800 5.490197 13.818168 4.710258 42 H 6.364525 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130103 2.102444 2.147869 11.945234 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075441 46 H 2.442576 5.653332 7.839128 5.658783 4.695883 47 H 5.834823 9.696355 11.598075 3.486759 8.845920 48 H 4.840880 7.556622 9.770923 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366456 5.851267 4.278193 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668655 6.142819 21 C 4.798991 2.525110 3.396482 5.990206 5.385978 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132155 26 C 6.151219 6.637884 8.276399 6.579998 4.721820 27 C 5.188899 5.691321 6.947884 5.362849 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958980 8.211052 6.628836 5.493886 30 C 7.514187 7.898431 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608765 34 H 2.741321 1.088989 2.867492 4.219672 3.047592 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580772 4.896372 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426368 5.364926 6.998279 42 H 4.959782 2.864006 3.700777 6.235154 5.545709 43 H 4.950125 5.342572 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180842 6.979218 45 H 6.339375 6.839620 8.562702 6.878877 4.850326 46 H 4.528519 5.065652 6.081796 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106001 6.802412 4.128210 4.726019 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702588 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257718 5.179114 4.750255 26 C 9.090142 9.070488 2.508881 10.458046 10.443117 27 C 8.026738 7.446678 2.476205 9.327947 8.824140 28 C 10.272506 10.047953 3.777796 11.631086 11.431682 29 C 9.340709 8.603736 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051835 5.697014 13.031870 12.416594 32 H 2.753925 3.832463 4.316582 3.980425 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657467 4.199276 5.170901 35 H 4.579858 3.813008 4.066254 5.604466 4.979494 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600170 4.332203 5.546784 5.559260 38 H 3.984457 2.885441 4.845000 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316705 4.598911 7.064407 3.955763 5.098713 43 H 7.547694 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980418 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605511 10.828769 46 H 7.242457 6.469283 2.659850 8.498604 7.836130 47 H 11.216980 11.087229 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998777 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713794 8.820788 0.000000 24 C 7.807845 2.538196 9.735806 0.000000 25 C 2.086456 7.638329 5.231828 7.962364 0.000000 26 C 8.910509 3.036307 11.050021 1.402751 9.138027 27 C 7.909298 3.766188 9.655551 1.402996 7.705320 28 C 9.945675 4.417375 12.136945 2.424393 9.959402 29 C 9.056415 4.950162 10.877015 2.424381 8.658311 30 C 10.014959 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321774 4.229540 10.822227 32 H 4.794930 4.236353 4.838304 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568848 3.887184 34 H 2.649697 4.450333 5.155369 5.915377 4.131559 35 H 6.296465 4.862257 5.744744 4.853031 6.445237 36 H 5.965827 5.804169 4.341033 6.371067 6.410207 37 H 6.875439 4.703482 5.955920 5.380502 7.494789 38 H 3.677343 5.577220 5.089499 5.509242 3.140628 39 H 4.578569 7.200833 3.377343 7.303193 4.142003 40 H 4.608506 8.508618 2.163202 9.947129 5.903385 41 H 5.545267 9.382660 2.145224 9.744564 5.239340 42 H 1.080819 6.883914 4.799568 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779869 8.548409 1.081036 45 H 9.104888 2.747007 11.315086 2.163252 9.557756 46 H 7.242841 4.021116 8.730740 2.146168 6.928797 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348614 5.891267 11.011173 3.410030 8.717584 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683113 4.819739 6.764273 6.054504 6.927087 34 H 6.965079 6.346867 8.177149 7.655802 8.485121 35 H 6.172737 4.650596 7.109583 5.830328 6.966607 36 H 7.656126 6.331357 8.708013 7.563901 8.671660 37 H 6.517119 5.586017 7.614805 6.830789 7.755655 38 H 6.852653 5.113929 7.689448 6.183327 7.402094 39 H 8.698083 6.868172 9.566556 7.931482 9.229650 40 H 11.132536 10.166396 12.354931 11.488471 12.522099 41 H 11.131425 9.359370 12.045104 10.421789 11.726095 42 H 9.227374 8.454274 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140567 10.438740 8.973593 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238352 3.318473 0.000000 34 H 9.845520 2.588692 1.779431 0.000000 35 H 8.206768 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857324 1.774752 38 H 8.563016 4.032641 2.547379 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472631 40 H 13.870786 4.519248 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823681 4.719347 3.650928 2.549126 6.701422 43 H 6.632350 5.176368 4.580336 5.216320 5.924737 44 H 11.079104 6.855832 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000632 6.630352 46 H 4.602419 5.546943 4.307113 5.827728 3.809056 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531340 8.177536 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081173 4.634552 2.417974 0.000000 40 H 5.014510 6.217108 6.009884 4.953523 0.000000 41 H 4.478889 6.250607 4.754097 2.505922 4.300761 42 H 6.201186 7.013104 4.499985 5.239777 4.198416 43 H 6.851317 5.681491 6.554663 8.256402 9.349850 44 H 7.084251 8.241200 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399027 9.219553 11.192501 46 H 5.501219 4.985435 4.180651 5.836435 9.387944 47 H 9.694050 8.522963 8.729777 10.630680 13.272383 48 H 7.810840 7.252989 6.257839 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546605 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300111 2.293877 10.228291 0.000000 46 H 8.327661 7.851349 4.769600 7.336188 4.296035 47 H 13.103418 11.190441 4.728487 11.396043 2.463270 48 H 10.347336 10.043510 6.330156 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864035 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837582399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293973546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2286 1067. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1331 231. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000144 -0.000000776 -0.000000416 2 9 0.000000092 -0.000000034 0.000000174 3 9 -0.000000212 0.000000865 0.000000487 4 8 -0.000000157 0.000000322 0.000000099 5 7 0.000000436 -0.000000118 0.000000490 6 7 0.000000118 -0.000000374 -0.000000308 7 7 0.000000263 0.000000391 0.000001052 8 7 0.000000541 0.000000595 0.000001082 9 7 -0.000000029 -0.000000460 -0.000000663 10 6 -0.000000046 0.000000214 0.000000162 11 6 -0.000000022 -0.000000088 -0.000000201 12 6 0.000000134 -0.000000032 0.000000267 13 6 -0.000000029 0.000000312 0.000000287 14 6 -0.000000333 0.000000256 -0.000000345 15 6 -0.000000237 -0.000000010 -0.000000216 16 6 -0.000000014 0.000000238 0.000000217 17 6 -0.000000155 0.000000624 0.000000262 18 6 0.000000189 -0.000000462 -0.000000344 19 6 -0.000000066 0.000000418 0.000000287 20 6 -0.000000249 0.000000804 0.000000346 21 6 0.000000326 -0.000000074 0.000000588 22 6 0.000000084 -0.000000483 -0.000000617 23 6 -0.000000140 0.000000697 0.000000518 24 6 -0.000000121 -0.000000486 -0.000000548 25 6 0.000000011 -0.000000014 0.000000729 26 6 0.000000023 -0.000000693 -0.000000645 27 6 0.000000011 -0.000000177 -0.000000297 28 6 0.000000095 -0.000000711 -0.000000674 29 6 -0.000000209 -0.000000201 -0.000000396 30 6 -0.000000120 -0.000000497 -0.000000541 31 6 -0.000000024 -0.000000355 -0.000000528 32 1 -0.000000065 -0.000000102 -0.000000229 33 1 0.000000183 -0.000000202 0.000000231 34 1 0.000000236 -0.000000227 0.000000252 35 1 -0.000000314 0.000000327 -0.000000411 36 1 -0.000000361 0.000000394 -0.000000341 37 1 -0.000000344 0.000000126 -0.000000636 38 1 -0.000000000 0.000000294 0.000000323 39 1 -0.000000212 0.000000718 0.000000247 40 1 0.000000018 0.000000335 0.000000349 41 1 -0.000000302 0.000001033 0.000000437 42 1 0.000000365 -0.000000159 0.000000814 43 1 0.000000220 -0.000000875 -0.000000518 44 1 0.000000264 0.000000460 0.000001148 45 1 0.000000145 -0.000000932 -0.000000628 46 1 -0.000000093 0.000000008 -0.000000286 47 1 0.000000104 -0.000000899 -0.000000729 48 1 -0.000000148 0.000000007 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001148 RMS 0.000000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000054 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.91D-11 DEPred=-2.29D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.74366326D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 0.00000 -0.00000 -0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11055 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D2 -3.11968 -0.00000 0.00000 -0.00000 -0.00000 -3.11969 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00001 -0.00001 3.12466 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 0.00000 0.00000 0.00000 0.00000 -0.75672 D7 1.35658 0.00000 0.00000 0.00000 0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D10 -1.01758 0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05832 -0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93474 -0.00000 0.00000 -0.00001 -0.00001 1.93473 D14 -2.27255 -0.00000 0.00000 -0.00001 -0.00001 -2.27255 D15 -0.20215 -0.00000 0.00000 -0.00001 -0.00001 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 0.00000 0.00000 0.00000 0.00000 0.15695 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12028 0.00000 0.00000 0.00000 0.00000 3.12029 D22 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00000 0.00000 0.01912 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00001 -0.00001 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24070 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98231 0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 -0.00000 -0.00000 -0.82892 D35 1.22159 0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 -0.00000 -0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 0.00000 0.00000 -0.00000 -0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94447 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88036 -0.00000 0.00000 -0.00000 -0.00000 -0.88037 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 -0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 -0.00000 -0.00000 -1.23549 D65 -2.23422 0.00000 0.00000 0.00000 0.00000 -2.23421 D66 0.92591 -0.00000 0.00000 -0.00000 -0.00000 0.92591 D67 -0.14627 0.00000 0.00000 0.00000 0.00000 -0.14627 D68 3.01386 -0.00000 0.00000 -0.00000 -0.00000 3.01385 D69 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D70 3.13009 0.00000 0.00000 0.00000 0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D74 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D87 3.12843 0.00000 0.00000 -0.00000 -0.00000 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95726 0.00000 0.00000 0.00007 0.00007 -2.95719 D90 0.18733 0.00000 0.00000 0.00007 0.00007 0.18739 D91 0.20192 0.00000 0.00000 0.00007 0.00007 0.20199 D92 -2.93668 0.00000 0.00000 0.00007 0.00007 -2.93661 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00001 0.00001 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00001 0.00001 -3.11785 D105 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.415608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671832 2.621710 2 9 0 -3.554165 -0.958761 1.771972 3 9 0 -6.963782 -0.889624 -1.441928 4 8 0 -0.771347 0.245912 -1.229453 5 7 0 -2.101968 1.983032 0.745694 6 7 0 1.547139 -1.082996 0.259977 7 7 0 -1.827007 2.687796 -0.372888 8 7 0 -3.686371 3.488530 0.624267 9 7 0 8.584635 0.992331 -1.721467 10 6 0 -1.491789 -0.228672 -0.118116 11 6 0 -0.879068 -1.600215 0.290952 12 6 0 -1.349060 0.787616 1.042877 13 6 0 -2.971508 -0.419824 -0.464532 14 6 0 -0.803573 -2.548626 -0.906779 15 6 0 0.480110 -1.430929 0.907702 16 6 0 -3.931949 -0.771247 0.483800 17 6 0 -3.423573 -0.236800 -1.772291 18 6 0 2.643293 -0.980271 1.083772 19 6 0 -5.275576 -0.934681 0.187757 20 6 0 -4.761709 -0.391417 -2.121647 21 6 0 -3.218927 2.462679 1.314802 22 6 0 2.395880 -1.261424 2.404874 23 6 0 -5.668769 -0.737686 -1.129733 24 6 0 3.928009 -0.574167 0.501537 25 6 0 -2.805268 3.579433 -0.398395 26 6 0 5.127248 -0.656798 1.224522 27 6 0 3.959571 -0.086072 -0.813440 28 6 0 6.326044 -0.253798 0.657962 29 6 0 5.153739 0.318157 -1.390278 30 6 0 6.345016 0.238217 -0.655516 31 6 0 7.579641 0.653821 -1.243923 32 1 0 -1.545338 -2.022938 1.050776 33 1 0 -0.293427 1.048741 1.149655 34 1 0 -1.717345 0.385046 1.985320 35 1 0 -0.124131 -2.144605 -1.658510 36 1 0 -1.791736 -2.677206 -1.356483 37 1 0 -0.434534 -3.527915 -0.590873 38 1 0 -0.965737 1.199981 -1.302745 39 1 0 -2.690566 0.027765 -2.526459 40 1 0 -5.988685 -1.203343 0.958391 41 1 0 -5.104449 -0.247476 -3.140510 42 1 0 -3.640793 2.041833 2.216515 43 1 0 3.077529 -1.238500 3.243620 44 1 0 -2.874534 4.321611 -1.181346 45 1 0 5.129673 -1.052025 2.235697 46 1 0 3.029788 -0.028306 -1.369631 47 1 0 7.251802 -0.321699 1.220365 48 1 0 5.173427 0.698176 -2.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440689 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561880 4.266598 6.299273 0.000000 5 N 4.998691 3.437480 6.055996 2.947769 0.000000 6 N 2.562567 5.322111 8.681570 3.059375 4.790869 7 N 5.881581 4.569560 6.350374 2.794802 1.350379 8 N 7.089621 4.594900 5.846266 4.737954 2.188973 9 N 9.349290 12.781289 15.664392 9.398597 11.012350 10 C 3.820458 2.891169 5.668514 1.406888 2.451554 11 C 2.842106 3.124264 6.366440 2.394038 3.813388 12 C 3.595801 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155615 6.402098 2.813290 4.995240 15 C 1.751119 4.152744 7.824661 2.990881 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619403 3.615024 2.749906 3.607568 18 C 2.538546 6.235589 9.933946 4.302825 5.604727 19 C 6.536343 2.339566 2.346901 4.867274 4.346968 20 C 7.380440 4.115860 2.357828 4.138259 4.575355 21 C 5.875438 3.468089 5.732490 4.168684 1.342215 22 C 1.714180 5.991261 10.126174 5.050913 5.788783 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978295 7.599003 11.068319 5.074722 6.554350 25 C 7.021857 5.085916 6.193115 3.992474 2.086161 26 C 4.709569 8.703897 12.383747 6.452155 7.711001 27 C 4.964231 7.993883 10.970886 4.760763 6.591991 28 C 6.083331 9.967775 13.469718 7.361047 8.720235 29 C 6.283833 9.351895 12.177673 5.927709 7.744642 30 C 6.763163 10.262516 13.379633 7.139474 8.738381 31 C 8.188649 11.647218 14.626434 8.360957 9.972910 32 H 2.800027 2.384949 6.071039 3.308502 4.055947 33 H 3.263178 3.879402 7.413987 2.555992 2.075308 34 H 3.271472 2.285879 6.394992 3.353958 2.058681 35 H 4.393230 4.993953 6.957206 2.513474 5.170051 36 H 4.824478 3.980759 5.472917 3.098701 5.121837 37 H 3.893428 4.681419 7.093374 3.842264 5.910776 38 H 5.155367 4.562237 6.353138 0.976425 2.469877 39 H 6.418760 4.493945 4.503131 2.326632 3.857007 40 H 6.952597 2.578492 2.609745 5.840172 5.030387 41 H 8.334068 5.200171 2.598972 4.761443 5.393759 42 H 5.761699 3.034582 5.746295 4.830502 2.129496 43 H 2.451894 6.798777 11.086208 6.084875 6.591289 44 H 7.968123 6.088211 6.629240 4.586614 3.127187 45 H 4.444326 8.696711 12.641320 6.965195 7.983001 46 H 4.883529 7.354173 10.030880 3.813591 5.903812 47 H 6.790836 10.838775 14.473879 8.408014 9.645211 48 H 7.106841 9.817249 12.278596 6.077089 8.032459 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958533 2.256708 0.000000 9 N 7.599964 10.634639 12.740136 0.000000 10 C 3.179293 2.946704 4.380059 10.275987 0.000000 11 C 2.480918 4.441431 5.821286 10.016627 1.556886 12 C 3.535546 2.417334 3.596275 10.313186 1.549554 13 C 4.624163 3.312942 4.119678 11.709762 1.531702 14 C 3.005867 5.362142 6.863081 10.066804 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492512 4.138801 4.269162 12.831146 2.571201 17 C 5.436372 3.613947 4.437413 12.071057 2.543256 18 C 1.375043 5.963233 7.761828 6.860034 4.371309 19 C 6.824709 5.032821 4.720266 14.123171 3.861224 20 C 6.778789 4.599150 4.873436 13.423852 3.838359 21 C 6.033228 2.199185 1.322011 12.276193 3.504230 22 C 2.313607 6.414442 7.920000 7.772180 4.748265 23 C 7.356620 5.202488 4.986715 14.370200 4.327774 24 C 2.446590 6.672722 8.631301 5.392572 5.466036 25 C 6.412109 1.323881 1.352939 11.754723 4.038000 26 C 3.732181 7.880335 9.758275 4.832391 6.767394 27 C 2.822394 6.432177 8.561846 4.835151 5.497375 28 C 4.866611 8.728566 10.688995 3.509381 7.856300 29 C 4.206440 7.441847 9.605061 3.512157 6.788259 30 C 5.059976 8.535939 10.622198 2.592457 7.869072 31 C 6.455179 9.663373 11.766424 1.163035 9.183522 32 H 3.327502 4.929216 5.928087 10.926735 2.142094 33 H 2.953559 2.712287 4.211968 9.330943 2.162198 34 H 3.973514 3.297852 3.919329 10.965394 2.202718 35 H 2.756945 5.282491 7.045058 9.256724 2.813201 36 H 4.037639 5.454535 6.747542 11.012165 2.760225 37 H 3.260153 6.373504 7.828251 10.151664 3.496611 38 H 3.737463 1.954485 4.043845 9.561802 1.929022 39 H 5.191932 3.529783 4.784934 11.344980 2.702396 40 H 7.569075 5.850883 5.236980 14.979462 4.725561 41 H 7.516982 5.197805 5.490194 13.818170 4.710258 42 H 6.364529 3.226778 2.151805 12.886825 3.901784 43 H 3.356844 7.249096 8.657723 7.743186 5.761917 44 H 7.130104 2.102444 2.147869 11.945225 4.873142 45 H 4.091330 8.317834 10.046690 5.636959 7.075458 46 H 2.442590 5.653243 7.839040 5.658782 4.695859 47 H 5.834818 9.696405 11.598138 3.486760 8.845935 48 H 4.840889 7.556548 9.770845 3.491782 7.107896 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070395 0.000000 15 C 1.502134 2.878555 3.849549 2.487857 0.000000 16 C 3.169300 3.068214 1.394733 3.857399 4.481199 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663321 4.366461 5.851268 4.278191 2.216631 19 C 4.447793 4.372078 2.449344 4.878693 5.821727 20 C 4.728290 4.801094 2.439602 4.668651 6.142818 21 C 4.798991 2.525110 3.396478 5.990203 5.385980 22 C 3.912637 4.480868 6.144155 4.781259 2.437299 23 C 5.069865 5.070175 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569039 3.462953 4.003257 6.466711 6.132155 26 C 6.151213 6.637913 8.276407 6.579977 4.721816 27 C 5.188906 5.691292 6.947876 5.362875 4.108238 28 C 7.339018 7.754994 9.366538 7.651542 5.968497 29 C 6.549920 6.958953 8.211045 6.628860 5.493889 30 C 7.514188 7.898429 9.341687 7.676714 6.294983 31 C 8.887423 9.217866 10.634233 8.980401 7.705778 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536667 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168284 5.049473 3.426655 5.672216 6.472996 41 H 5.608803 5.716213 3.426368 5.364921 6.998277 42 H 4.959781 2.864006 3.700771 6.235151 5.545711 43 H 4.950126 5.342575 7.142231 5.831397 3.498589 44 H 6.420091 4.445600 4.796293 7.180837 6.979218 45 H 6.339363 6.839669 8.562713 6.878836 4.850317 46 H 4.528531 5.065593 6.081780 4.610955 3.695194 47 H 8.283083 8.673921 10.361687 8.623979 6.869058 48 H 7.013781 7.379096 8.447619 6.965363 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414270 4.105996 6.802419 4.128207 4.726015 22 C 6.631155 7.236339 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702589 1.467792 9.215987 9.078860 25 C 4.579967 4.102868 7.257722 5.179114 4.750253 26 C 9.090150 9.070492 2.508880 10.458052 10.443120 27 C 8.026729 7.446672 2.476205 9.327941 8.824136 28 C 10.272513 10.047958 3.777795 11.631092 11.431686 29 C 9.340701 8.603731 3.756219 10.622166 9.967673 30 C 10.389084 9.843686 4.267620 11.710036 11.220754 31 C 11.727427 11.051837 5.697012 13.031871 12.416595 32 H 2.753925 3.832462 4.316581 3.980425 4.803246 33 H 4.122447 4.470817 3.570092 5.448030 5.721977 34 H 2.914797 4.173434 4.657472 4.199276 5.170901 35 H 4.579857 3.813002 4.066253 5.604463 4.979488 36 H 3.405853 2.965025 5.338905 4.190253 3.825056 37 H 4.581054 4.600168 4.332198 5.546784 5.559257 38 H 3.984457 2.885441 4.845004 5.035185 4.196731 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635770 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316699 4.598905 7.064415 3.955757 5.098706 43 H 7.547696 8.272067 2.218150 8.899717 9.537153 44 H 5.461505 4.629230 7.980422 5.938691 5.163160 45 H 9.233687 9.480853 2.741198 10.605519 10.828772 46 H 7.242441 6.469271 2.659850 8.498591 7.836122 47 H 11.216992 11.087237 4.657330 12.584801 12.469898 48 H 9.665537 8.670939 4.626316 10.889425 9.998772 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713790 8.820789 0.000000 24 C 7.807850 2.538195 9.735806 0.000000 25 C 2.086456 7.638334 5.231827 7.962367 0.000000 26 C 8.910551 3.036309 11.050025 1.402751 9.138070 27 C 7.909258 3.766181 9.655546 1.402996 7.705273 28 C 9.945711 4.417375 12.136950 2.424392 9.959438 29 C 9.056377 4.950156 10.877011 2.424381 8.658264 30 C 10.014958 5.216376 12.062682 2.800118 9.744615 31 C 11.244025 6.622179 13.321775 4.229539 10.822220 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760959 6.105836 4.568852 3.887185 34 H 2.649698 4.450339 5.155369 5.915380 4.131559 35 H 6.296460 4.862257 5.744740 4.853032 6.445231 36 H 5.965824 5.804168 4.341030 6.371067 6.410204 37 H 6.875438 4.703479 5.955918 5.380499 7.494786 38 H 3.677339 5.577223 5.089498 5.509245 3.140623 39 H 4.578564 7.200833 3.377344 7.303193 4.141999 40 H 4.608504 8.508620 2.163202 9.947130 5.903385 41 H 5.545263 9.382660 2.145225 9.744564 5.239338 42 H 1.080819 6.883924 4.799561 8.189711 3.146438 43 H 7.554099 1.081048 9.791565 2.946808 8.431136 44 H 3.131292 8.473991 5.779870 8.548411 1.081036 45 H 9.104960 2.747015 11.315091 2.163251 9.557831 46 H 7.242763 4.021108 8.730731 2.146168 6.928705 47 H 10.835028 5.085875 13.139146 3.409993 10.907972 48 H 9.348547 5.891259 11.011167 3.410030 8.717504 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683149 4.819702 6.764301 6.054472 6.927085 34 H 6.965107 6.346841 8.177171 7.655778 8.485119 35 H 6.172716 4.650626 7.109567 5.830356 6.966613 36 H 7.656107 6.331382 8.707999 7.563925 8.671664 37 H 6.517085 5.586052 7.614778 6.830821 7.755657 38 H 6.852676 5.113904 7.689468 6.183305 7.402094 39 H 8.698087 6.868167 9.566561 7.931479 9.229651 40 H 11.132542 10.166389 12.354936 11.488465 12.522099 41 H 11.131427 9.359367 12.045107 10.421788 11.726096 42 H 9.227416 8.454238 10.345862 9.660425 10.545993 43 H 2.935385 4.308808 4.267098 5.311012 5.297209 44 H 9.726319 8.140517 10.438777 8.973543 10.097064 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238347 3.318475 0.000000 34 H 9.845517 2.588696 1.779431 0.000000 35 H 8.206776 3.061839 4.255809 4.713275 0.000000 36 H 9.946412 2.506726 4.733745 4.533273 1.776454 37 H 9.063133 2.488745 4.898482 4.857328 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467149 39 H 10.368896 4.279432 4.505828 4.629358 3.472625 40 H 13.870786 4.519248 6.127351 4.671392 6.490542 41 H 12.856730 5.778098 6.575076 6.176301 5.531636 42 H 11.823678 4.719348 3.650930 2.549127 6.701418 43 H 6.632340 5.176370 4.580339 5.216324 5.924738 44 H 11.079096 6.855832 4.775705 5.182992 7.043036 45 H 4.584759 6.848539 5.916309 7.000680 6.630312 46 H 4.602419 5.546955 4.307039 5.827678 3.809118 47 H 2.670549 8.961732 7.669001 9.029410 8.124979 48 H 2.672845 8.031254 6.531286 8.177496 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081170 4.634548 2.417975 0.000000 40 H 5.014508 6.217109 6.009884 4.953523 0.000000 41 H 4.478885 6.250603 4.754098 2.505922 4.300761 42 H 6.201182 7.013103 4.499981 5.239771 4.198409 43 H 6.851318 5.681491 6.554664 8.256401 9.349852 44 H 7.084248 8.241196 3.660986 4.503363 6.693394 45 H 7.965606 6.714159 7.399062 9.219557 11.192511 46 H 5.501267 4.985505 4.180596 5.836424 9.387931 47 H 9.694025 8.522920 8.729807 10.630687 13.272393 48 H 7.810880 7.253043 6.257800 7.893425 11.812408 41 42 43 44 45 41 H 0.000000 42 H 6.006742 0.000000 43 H 10.425162 7.546614 0.000000 44 H 5.448614 4.162932 9.269424 0.000000 45 H 11.588276 9.300183 2.293900 10.228366 0.000000 46 H 8.327656 7.851279 4.769585 7.336092 4.296035 47 H 13.103422 11.190497 4.728493 11.396105 2.463272 48 H 10.347334 10.043449 6.330140 8.910706 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837270402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293661292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2228 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000065 -0.000000301 -0.000000330 2 9 0.000000105 -0.000000042 0.000000145 3 9 -0.000000196 0.000000876 0.000000518 4 8 0.000000016 0.000000266 0.000000166 5 7 0.000000079 0.000000190 0.000000687 6 7 -0.000000244 0.000000024 -0.000000368 7 7 0.000000122 -0.000000008 0.000000274 8 7 0.000000150 -0.000000284 0.000000918 9 7 -0.000000101 -0.000000411 -0.000000565 10 6 0.000000002 0.000000071 0.000000056 11 6 -0.000000177 0.000000111 -0.000000217 12 6 0.000000230 -0.000000165 0.000000313 13 6 -0.000000122 0.000000357 0.000000157 14 6 -0.000000266 0.000000202 -0.000000454 15 6 0.000000191 -0.000000511 -0.000000402 16 6 -0.000000008 0.000000240 0.000000272 17 6 -0.000000208 0.000000623 0.000000310 18 6 -0.000000134 -0.000000416 -0.000000502 19 6 -0.000000038 0.000000409 0.000000379 20 6 -0.000000202 0.000000811 0.000000430 21 6 0.000000393 0.000000143 0.000001018 22 6 0.000000187 -0.000000929 -0.000000304 23 6 -0.000000180 0.000000700 0.000000301 24 6 0.000000138 -0.000000409 -0.000000391 25 6 0.000000644 0.000000703 0.000001260 26 6 0.000000115 -0.000000696 -0.000000554 27 6 -0.000000154 -0.000000227 -0.000000463 28 6 0.000000010 -0.000000664 -0.000000606 29 6 0.000000031 -0.000000199 -0.000000436 30 6 0.000000059 -0.000000387 -0.000000550 31 6 -0.000000083 -0.000000523 -0.000000633 32 1 -0.000000073 -0.000000047 -0.000000221 33 1 0.000000242 -0.000000208 0.000000245 34 1 0.000000231 -0.000000254 0.000000242 35 1 -0.000000353 0.000000301 -0.000000357 36 1 -0.000000343 0.000000409 -0.000000316 37 1 -0.000000362 0.000000150 -0.000000598 38 1 -0.000000011 0.000000348 0.000000345 39 1 -0.000000242 0.000000687 0.000000297 40 1 -0.000000023 0.000000324 0.000000351 41 1 -0.000000314 0.000001030 0.000000460 42 1 0.000000436 -0.000000070 0.000000676 43 1 0.000000203 -0.000000926 -0.000000515 44 1 0.000000289 0.000000464 0.000001060 45 1 0.000000116 -0.000000841 -0.000000720 46 1 -0.000000149 -0.000000041 -0.000000276 47 1 0.000000094 -0.000000858 -0.000000745 48 1 -0.000000164 -0.000000022 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000059 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 5.00D-12 DEPred=-2.42D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-7.57047833D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 -0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 -0.00000 0.00000 -0.00000 -0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 -0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.663561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745736 -1.671839 2.621702 2 9 0 -3.554165 -0.958775 1.771964 3 9 0 -6.963783 -0.889609 -1.441934 4 8 0 -0.771346 0.245919 -1.229451 5 7 0 -2.101968 1.983025 0.745709 6 7 0 1.547138 -1.082994 0.259973 7 7 0 -1.827010 2.687796 -0.372870 8 7 0 -3.686369 3.488526 0.624297 9 7 0 8.584636 0.992320 -1.721474 10 6 0 -1.491788 -0.228672 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787608 1.042882 13 6 0 -2.971508 -0.419821 -0.464535 14 6 0 -0.803572 -2.548622 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931949 -0.771250 0.483795 17 6 0 -3.423573 -0.236786 -1.772293 18 6 0 2.643291 -0.980272 1.083769 19 6 0 -5.275576 -0.934681 0.187750 20 6 0 -4.761710 -0.391399 -2.121649 21 6 0 -3.218923 2.462670 1.314824 22 6 0 2.395877 -1.261434 2.404869 23 6 0 -5.668769 -0.737675 -1.129738 24 6 0 3.928008 -0.574165 0.501536 25 6 0 -2.805267 3.579438 -0.398365 26 6 0 5.127236 -0.656725 1.224547 27 6 0 3.959581 -0.086142 -0.813467 28 6 0 6.326033 -0.253729 0.657985 29 6 0 5.153750 0.318082 -1.390308 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653811 -1.243930 32 1 0 -1.545339 -2.022944 1.050763 33 1 0 -0.293426 1.048732 1.149662 34 1 0 -1.717345 0.385030 1.985322 35 1 0 -0.124128 -2.144598 -1.658521 36 1 0 -1.791734 -2.677198 -1.356501 37 1 0 -0.434536 -3.527913 -0.590892 38 1 0 -0.965735 1.199988 -1.302737 39 1 0 -2.690567 0.027784 -2.526459 40 1 0 -5.988685 -1.203349 0.958382 41 1 0 -5.104450 -0.247450 -3.140512 42 1 0 -3.640788 2.041819 2.216536 43 1 0 3.077524 -1.238521 3.243617 44 1 0 -2.874535 4.321621 -1.181311 45 1 0 5.129654 -1.051890 2.235746 46 1 0 3.029806 -0.028427 -1.369677 47 1 0 7.251782 -0.321574 1.220409 48 1 0 5.173446 0.698045 -2.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440683 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561876 4.266598 6.299274 0.000000 5 N 4.998681 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322108 8.681570 3.059372 4.790865 7 N 5.881573 4.569558 6.350368 2.794802 1.350379 8 N 7.089609 4.594900 5.846265 4.737958 2.188972 9 N 9.349293 12.781290 15.664391 9.398596 11.012357 10 C 3.820454 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124262 6.366441 2.394038 3.813387 12 C 3.595792 2.905840 6.364943 2.406383 1.443678 13 C 4.991024 2.373160 4.136940 2.422606 2.827448 14 C 3.952138 4.155613 6.402101 2.813291 4.995241 15 C 1.751119 4.152742 7.824661 2.990880 4.283513 16 C 5.221346 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749908 3.607567 18 C 2.538546 6.235586 9.933946 4.302822 5.604721 19 C 6.536339 2.339566 2.346901 4.867275 4.346967 20 C 7.380439 4.115860 2.357828 4.138261 4.575353 21 C 5.875426 3.468091 5.732493 4.168688 1.342215 22 C 1.714180 5.991257 10.126173 5.050910 5.788777 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599001 11.068319 5.074719 6.554346 25 C 7.021847 5.085917 6.193115 3.992479 2.086161 26 C 4.709569 8.703886 12.383744 6.452142 7.710964 27 C 4.964234 7.993893 10.970890 4.760775 6.592030 28 C 6.083332 9.967765 13.469715 7.361036 8.720204 29 C 6.283836 9.351904 12.177676 5.927718 7.744678 30 C 6.763166 10.262516 13.379632 7.139472 8.738384 31 C 8.188652 11.647218 14.626433 8.360955 9.972915 32 H 2.800027 2.384946 6.071040 3.308501 4.055945 33 H 3.263169 3.879402 7.413987 2.555991 2.075309 34 H 3.271461 2.285879 6.394991 3.353957 2.058681 35 H 4.393231 4.993952 6.957211 2.513477 5.170053 36 H 4.824479 3.980757 5.472921 3.098701 5.121837 37 H 3.893432 4.681414 7.093377 3.842266 5.910776 38 H 5.155361 4.562238 6.353139 0.976425 2.469879 39 H 6.418759 4.493945 4.503131 2.326634 3.857007 40 H 6.952593 2.578492 2.609744 5.840173 5.030386 41 H 8.334067 5.200171 2.598972 4.761445 5.393758 42 H 5.761685 3.034586 5.746301 4.830505 2.129497 43 H 2.451892 6.798773 11.086206 6.084874 6.591285 44 H 7.968114 6.088211 6.629238 4.586618 3.127186 45 H 4.444326 8.696693 12.641317 6.965177 7.982937 46 H 4.883532 7.354191 10.030887 3.813619 5.903889 47 H 6.790837 10.838760 14.473874 8.407998 9.645162 48 H 7.106844 9.817264 12.278601 6.077106 8.032522 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179291 2.946702 4.380060 10.275987 0.000000 11 C 2.480919 4.441429 5.821286 10.016625 1.556885 12 C 3.535542 2.417334 3.596274 10.313189 1.549554 13 C 4.624162 3.312938 4.119679 11.709761 1.531703 14 C 3.005869 5.362142 6.863084 10.066798 2.545157 15 C 1.295822 4.891481 6.452980 8.858219 2.527075 16 C 5.492511 4.138798 4.269162 12.831146 2.571201 17 C 5.436372 3.613942 4.437415 12.071056 2.543257 18 C 1.375044 5.963230 7.761821 6.860035 4.371306 19 C 6.824708 5.032817 4.720266 14.123171 3.861225 20 C 6.778790 4.599145 4.873437 13.423851 3.838360 21 C 6.033223 2.199186 1.322011 12.276199 3.504232 22 C 2.313607 6.414439 7.919992 7.772185 4.748263 23 C 7.356620 5.202482 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631296 5.392573 5.466034 25 C 6.412106 1.323881 1.352939 11.754730 4.038002 26 C 3.732186 7.880298 9.758230 4.832391 6.767383 27 C 2.822388 6.432223 8.561891 4.835152 5.497386 28 C 4.866614 8.728536 10.688957 3.509380 7.856290 29 C 4.206435 7.441890 9.605106 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869071 31 C 6.455178 9.663380 11.766430 1.163035 9.183522 32 H 3.327502 4.929213 5.928084 10.926734 2.142093 33 H 2.953553 2.712289 4.211967 9.330948 2.162198 34 H 3.973508 3.297852 3.919328 10.965398 2.202718 35 H 2.756946 5.282493 7.045063 9.256716 2.813203 36 H 4.037640 5.454533 6.747544 11.012159 2.760224 37 H 3.260158 6.373504 7.828251 10.151659 3.496611 38 H 3.737459 1.954486 4.043849 9.561802 1.929021 39 H 5.191934 3.529779 4.784937 11.344979 2.702396 40 H 7.569074 5.850879 5.236980 14.979462 4.725561 41 H 7.516984 5.197799 5.490196 13.818168 4.710259 42 H 6.364524 3.226779 2.151805 12.886829 3.901786 43 H 3.356844 7.249096 8.657717 7.743195 5.761916 44 H 7.130102 2.102444 2.147869 11.945234 4.873144 45 H 4.091341 8.317770 10.046612 5.636957 7.075441 46 H 2.442576 5.653331 7.839127 5.658783 4.695883 47 H 5.834823 9.696354 11.598075 3.486759 8.845920 48 H 4.840880 7.556622 9.770922 3.491783 7.107912 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366455 5.851267 4.278193 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728292 4.801094 2.439602 4.668655 6.142819 21 C 4.798990 2.525110 3.396482 5.990206 5.385978 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196093 6.514634 24 C 4.919870 5.476762 6.968532 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466715 6.132154 26 C 6.151219 6.637884 8.276399 6.579998 4.721820 27 C 5.188899 5.691321 6.947884 5.362849 4.108234 28 C 7.339022 7.754971 9.366531 7.651558 5.968500 29 C 6.549914 6.958979 8.211052 6.628836 5.493886 30 C 7.514187 7.898430 9.341686 7.676711 6.294983 31 C 8.887421 9.217869 10.634232 8.980396 7.705777 32 H 1.095419 2.817409 2.626802 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174951 2.608764 34 H 2.741320 1.088989 2.867492 4.219672 3.047591 35 H 2.160253 4.170836 3.536670 1.090858 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412245 2.710994 3.772949 3.728033 39 H 3.724200 3.888081 2.128570 3.580773 4.896372 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608805 5.716212 3.426368 5.364926 6.998279 42 H 4.959781 2.864006 3.700777 6.235153 5.545708 43 H 4.950125 5.342571 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796294 7.180842 6.979217 45 H 6.339375 6.839620 8.562702 6.878877 4.850326 46 H 4.528519 5.065651 6.081796 4.610904 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379140 8.447631 6.965324 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106000 6.802411 4.128209 4.726018 22 C 6.631153 7.236338 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257717 5.179115 4.750255 26 C 9.090141 9.070488 2.508881 10.458046 10.443117 27 C 8.026737 7.446678 2.476205 9.327947 8.824140 28 C 10.272505 10.047953 3.777796 11.631086 11.431682 29 C 9.340708 8.603736 3.756219 10.622172 9.967676 30 C 10.389084 9.843685 4.267622 11.710036 11.220753 31 C 11.727427 11.051836 5.697014 13.031870 12.416594 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570085 5.448029 5.721976 34 H 2.914797 4.173433 4.657466 4.199275 5.170901 35 H 4.579858 3.813008 4.066254 5.604466 4.979494 36 H 3.405854 2.965028 5.338907 4.190254 3.825060 37 H 4.581052 4.600171 4.332203 5.546784 5.559260 38 H 3.984458 2.885442 4.844999 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598911 7.064407 3.955763 5.098712 43 H 7.547693 8.272067 2.218151 8.899715 9.537153 44 H 5.461505 4.629231 7.980417 5.938690 5.163160 45 H 9.233675 9.480848 2.741201 10.605510 10.828769 46 H 7.242457 6.469283 2.659850 8.498603 7.836130 47 H 11.216980 11.087230 4.657332 12.584792 12.469892 48 H 9.665549 8.670946 4.626317 10.889434 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825184 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807844 2.538196 9.735806 0.000000 25 C 2.086456 7.638328 5.231828 7.962363 0.000000 26 C 8.910508 3.036307 11.050021 1.402751 9.138026 27 C 7.909298 3.766188 9.655551 1.402996 7.705320 28 C 9.945675 4.417375 12.136945 2.424393 9.959401 29 C 9.056415 4.950162 10.877015 2.424381 8.658310 30 C 10.014959 5.216380 12.062681 2.800119 9.744619 31 C 11.244029 6.622184 13.321774 4.229540 10.822226 32 H 4.794930 4.236353 4.838303 5.688421 5.922337 33 H 3.253465 3.760953 6.105836 4.568847 3.887184 34 H 2.649697 4.450332 5.155369 5.915376 4.131559 35 H 6.296464 4.862257 5.744745 4.853031 6.445238 36 H 5.965827 5.804169 4.341033 6.371067 6.410208 37 H 6.875438 4.703482 5.955920 5.380503 7.494789 38 H 3.677343 5.577220 5.089499 5.509241 3.140628 39 H 4.578568 7.200833 3.377343 7.303193 4.142002 40 H 4.608506 8.508618 2.163202 9.947129 5.903386 41 H 5.545266 9.382660 2.145224 9.744565 5.239340 42 H 1.080819 6.883914 4.799568 8.189705 3.146438 43 H 7.554092 1.081048 9.791564 2.946811 8.431132 44 H 3.131292 8.473986 5.779869 8.548408 1.081036 45 H 9.104887 2.747007 11.315086 2.163252 9.557756 46 H 7.242840 4.021116 8.730740 2.146168 6.928796 47 H 10.834971 5.085872 13.139139 3.409993 10.907912 48 H 9.348613 5.891267 11.011173 3.410030 8.717584 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813224 6.126231 8.077307 7.504467 8.383432 33 H 5.683113 4.819739 6.764273 6.054504 6.927087 34 H 6.965079 6.346866 8.177149 7.655802 8.485120 35 H 6.172737 4.650596 7.109583 5.830329 6.966607 36 H 7.656126 6.331358 8.708014 7.563901 8.671660 37 H 6.517119 5.586018 7.614805 6.830789 7.755655 38 H 6.852653 5.113928 7.689448 6.183326 7.402093 39 H 8.698083 6.868172 9.566557 7.931483 9.229650 40 H 11.132536 10.166396 12.354930 11.488471 12.522099 41 H 11.131426 9.359370 12.045105 10.421790 11.726095 42 H 9.227374 8.454274 10.345827 9.660460 10.545994 43 H 2.935379 4.308820 4.267097 5.311025 5.297218 44 H 9.726275 8.140566 10.438740 8.973592 10.097069 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238351 3.318473 0.000000 34 H 9.845520 2.588692 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713274 0.000000 36 H 9.946405 2.506726 4.733744 4.533272 1.776454 37 H 9.063129 2.488743 4.898481 4.857324 1.774752 38 H 8.563015 4.032641 2.547378 3.469929 3.467152 39 H 10.368894 4.279433 4.505828 4.629358 3.472632 40 H 13.870786 4.519247 6.127351 4.671392 6.490544 41 H 12.856728 5.778099 6.575076 6.176300 5.531642 42 H 11.823680 4.719347 3.650928 2.549126 6.701422 43 H 6.632349 5.176368 4.580336 5.216319 5.924737 44 H 11.079104 6.855831 4.775705 5.182992 7.043043 45 H 4.584757 6.848552 5.916248 7.000632 6.630352 46 H 4.602419 5.546944 4.307112 5.827728 3.809057 47 H 2.670549 8.961739 7.668957 9.029375 8.125005 48 H 2.672845 8.031245 6.531339 8.177536 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810608 0.000000 39 H 3.081174 4.634553 2.417975 0.000000 40 H 5.014510 6.217107 6.009885 4.953523 0.000000 41 H 4.478890 6.250607 4.754098 2.505922 4.300761 42 H 6.201186 7.013103 4.499985 5.239777 4.198415 43 H 6.851317 5.681491 6.554663 8.256402 9.349849 44 H 7.084251 8.241200 3.660990 4.503366 6.693393 45 H 7.965644 6.714223 7.399026 9.219553 11.192500 46 H 5.501220 4.985436 4.180650 5.836435 9.387944 47 H 9.694050 8.522963 8.729776 10.630680 13.272383 48 H 7.810840 7.252990 6.257839 7.893431 11.812418 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425162 7.546604 0.000000 44 H 5.448614 4.162932 9.269421 0.000000 45 H 11.588276 9.300110 2.293877 10.228291 0.000000 46 H 8.327662 7.851348 4.769600 7.336187 4.296035 47 H 13.103418 11.190441 4.728487 11.396043 2.463270 48 H 10.347336 10.043509 6.330156 8.910793 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632082 0.0604109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8838534991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294926065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1529 431. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 0.000000189 -0.000000947 -0.000000434 2 9 0.000000080 -0.000000034 0.000000205 3 9 -0.000000209 0.000000866 0.000000488 4 8 -0.000000219 0.000000299 0.000000095 5 7 0.000000423 -0.000000147 0.000000494 6 7 0.000000133 -0.000000477 -0.000000322 7 7 0.000000352 0.000000517 0.000001198 8 7 0.000000683 0.000000757 0.000001198 9 7 -0.000000031 -0.000000460 -0.000000660 10 6 -0.000000037 0.000000207 0.000000164 11 6 -0.000000027 -0.000000098 -0.000000202 12 6 0.000000121 -0.000000006 0.000000262 13 6 0.000000001 0.000000318 0.000000248 14 6 -0.000000325 0.000000263 -0.000000332 15 6 -0.000000257 0.000000148 -0.000000203 16 6 -0.000000010 0.000000241 0.000000188 17 6 -0.000000137 0.000000625 0.000000286 18 6 0.000000191 -0.000000509 -0.000000356 19 6 -0.000000070 0.000000418 0.000000290 20 6 -0.000000242 0.000000804 0.000000348 21 6 0.000000284 -0.000000140 0.000000501 22 6 0.000000053 -0.000000358 -0.000000589 23 6 -0.000000140 0.000000697 0.000000516 24 6 -0.000000117 -0.000000502 -0.000000549 25 6 -0.000000179 -0.000000179 0.000000561 26 6 0.000000030 -0.000000686 -0.000000643 27 6 0.000000004 -0.000000182 -0.000000301 28 6 0.000000091 -0.000000721 -0.000000663 29 6 -0.000000218 -0.000000194 -0.000000398 30 6 -0.000000117 -0.000000497 -0.000000537 31 6 -0.000000009 -0.000000352 -0.000000537 32 1 -0.000000051 -0.000000113 -0.000000236 33 1 0.000000182 -0.000000202 0.000000234 34 1 0.000000234 -0.000000221 0.000000254 35 1 -0.000000313 0.000000328 -0.000000412 36 1 -0.000000358 0.000000397 -0.000000336 37 1 -0.000000345 0.000000128 -0.000000639 38 1 -0.000000008 0.000000289 0.000000309 39 1 -0.000000205 0.000000723 0.000000248 40 1 0.000000016 0.000000334 0.000000351 41 1 -0.000000302 0.000001032 0.000000437 42 1 0.000000365 -0.000000161 0.000000812 43 1 0.000000216 -0.000000862 -0.000000514 44 1 0.000000269 0.000000467 0.000001155 45 1 0.000000147 -0.000000929 -0.000000630 46 1 -0.000000094 0.000000008 -0.000000286 47 1 0.000000104 -0.000000898 -0.000000729 48 1 -0.000000148 0.000000008 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000068 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -2.77D-11 DEPred=-2.66D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.07482964D-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= 1.87245823D-03 Quartic linear search produced a step of -0.23186. Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 -0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 -0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 0.00000 0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 -0.00000 -0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 -0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 -0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 -0.00000 0.00000 -0.00000 2.89057 R20 2.83862 0.00000 -0.00000 0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 -0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 -0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 -0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 -0.00000 0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 -0.00000 -0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 -0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 -0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 0.00000 1.91802 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 -0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 0.00000 -0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 -0.00000 -0.00000 0.00000 0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 -0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 0.00000 0.00000 0.00000 0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 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0.00000 1.92215 A58 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A59 2.25042 -0.00000 -0.00000 0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 -0.00000 0.00000 2.06943 A61 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 -0.00000 -0.00000 0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 -0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 -0.00000 -0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 -0.00000 0.00000 0.00000 2.10796 A70 2.09832 0.00000 -0.00000 0.00000 0.00000 2.09832 A71 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 0.00000 -0.00000 0.00000 0.00000 2.10688 A73 2.07112 0.00000 0.00000 -0.00000 0.00000 2.07112 A74 2.10518 -0.00000 -0.00000 -0.00000 -0.00000 2.10518 A75 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A76 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-3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 -0.00000 0.00000 0.00000 3.13277 D120 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.425813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671856 2.621700 2 9 0 -3.554165 -0.958773 1.771967 3 9 0 -6.963784 -0.889611 -1.441930 4 8 0 -0.771348 0.245918 -1.229452 5 7 0 -2.101967 1.983028 0.745706 6 7 0 1.547138 -1.082993 0.259974 7 7 0 -1.827006 2.687798 -0.372872 8 7 0 -3.686366 3.488530 0.624292 9 7 0 8.584635 0.992326 -1.721472 10 6 0 -1.491789 -0.228671 -0.118118 11 6 0 -0.879069 -1.600217 0.290942 12 6 0 -1.349059 0.787610 1.042882 13 6 0 -2.971509 -0.419821 -0.464533 14 6 0 -0.803572 -2.548621 -0.906795 15 6 0 0.480110 -1.430935 0.907694 16 6 0 -3.931950 -0.771250 0.483797 17 6 0 -3.423575 -0.236787 -1.772291 18 6 0 2.643292 -0.980275 1.083769 19 6 0 -5.275577 -0.934681 0.187754 20 6 0 -4.761711 -0.391401 -2.121647 21 6 0 -3.218923 2.462674 1.314819 22 6 0 2.395879 -1.261444 2.404868 23 6 0 -5.668770 -0.737676 -1.129735 24 6 0 3.928008 -0.574167 0.501537 25 6 0 -2.805265 3.579438 -0.398372 26 6 0 5.127237 -0.656726 1.224547 27 6 0 3.959581 -0.086141 -0.813465 28 6 0 6.326033 -0.253729 0.657986 29 6 0 5.153749 0.318086 -1.390306 30 6 0 6.345015 0.238215 -0.655519 31 6 0 7.579640 0.653817 -1.243928 32 1 0 -1.545339 -2.022945 1.050763 33 1 0 -0.293426 1.048733 1.149661 34 1 0 -1.717345 0.385033 1.985322 35 1 0 -0.124128 -2.144596 -1.658522 36 1 0 -1.791735 -2.677196 -1.356501 37 1 0 -0.434536 -3.527912 -0.590894 38 1 0 -0.965737 1.199988 -1.302738 39 1 0 -2.690568 0.027782 -2.526458 40 1 0 -5.988685 -1.203348 0.958386 41 1 0 -5.104451 -0.247453 -3.140509 42 1 0 -3.640788 2.041824 2.216531 43 1 0 3.077527 -1.238536 3.243615 44 1 0 -2.874531 4.321620 -1.181318 45 1 0 5.129655 -1.051892 2.235747 46 1 0 3.029806 -0.028427 -1.369675 47 1 0 7.251782 -0.321573 1.220409 48 1 0 5.173445 0.698050 -2.406840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440688 0.000000 3 F 8.749957 4.686088 0.000000 4 O 4.561884 4.266598 6.299273 0.000000 5 N 4.998695 3.437482 6.055995 2.947770 0.000000 6 N 2.562566 5.322109 8.681571 3.059375 4.790865 7 N 5.881586 4.569561 6.350372 2.794802 1.350379 8 N 7.089625 4.594904 5.846269 4.737956 2.188973 9 N 9.349293 12.781289 15.664392 9.398597 11.012352 10 C 3.820460 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124264 6.366441 2.394038 3.813388 12 C 3.595806 2.905841 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422605 2.827449 14 C 3.952134 4.155616 6.402101 2.813289 4.995240 15 C 1.751119 4.152743 7.824661 2.990883 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317149 17 C 6.224930 3.619403 3.615024 2.749906 3.607567 18 C 2.538546 6.235588 9.933947 4.302826 5.604724 19 C 6.536342 2.339566 2.346901 4.867274 4.346969 20 C 7.380441 4.115860 2.357828 4.138259 4.575354 21 C 5.875442 3.468093 5.732493 4.168686 1.342215 22 C 1.714180 5.991260 10.126174 5.050916 5.788785 23 C 7.489452 3.597265 1.340750 4.996213 4.862263 24 C 3.978296 7.599002 11.068320 5.074723 6.554346 25 C 7.021862 5.085919 6.193117 3.992476 2.086161 26 C 4.709569 8.703886 12.383745 6.452146 7.710964 27 C 4.964235 7.993893 10.970891 4.760777 6.592028 28 C 6.083332 9.967766 13.469716 7.361039 8.720204 29 C 6.283836 9.351904 12.177677 5.927720 7.744675 30 C 6.763166 10.262516 13.379633 7.139474 8.738381 31 C 8.188652 11.647218 14.626434 8.360957 9.972911 32 H 2.800026 2.384949 6.071039 3.308501 4.055948 33 H 3.263183 3.879403 7.413987 2.555993 2.075309 34 H 3.271476 2.285879 6.394990 3.353958 2.058681 35 H 4.393227 4.993954 6.957212 2.513474 5.170052 36 H 4.824476 3.980760 5.472920 3.098697 5.121836 37 H 3.893424 4.681417 7.093376 3.842264 5.910776 38 H 5.155371 4.562238 6.353139 0.976425 2.469878 39 H 6.418762 4.493945 4.503131 2.326631 3.857006 40 H 6.952596 2.578492 2.609744 5.840172 5.030388 41 H 8.334069 5.200171 2.598972 4.761443 5.393759 42 H 5.761702 3.034588 5.746299 4.830504 2.129496 43 H 2.451892 6.798776 11.086208 6.084881 6.591295 44 H 7.968128 6.088214 6.629241 4.586616 3.127187 45 H 4.444326 8.696694 12.641318 6.965182 7.982938 46 H 4.883533 7.354192 10.030888 3.813621 5.903887 47 H 6.790837 10.838760 14.473874 8.408001 9.645161 48 H 7.106844 9.817263 12.278601 6.077107 8.032517 6 7 8 9 10 6 N 0.000000 7 N 5.099432 0.000000 8 N 6.958529 2.256708 0.000000 9 N 7.599963 10.634642 12.740138 0.000000 10 C 3.179292 2.946704 4.380060 10.275986 0.000000 11 C 2.480919 4.441430 5.821288 10.016625 1.556886 12 C 3.535542 2.417334 3.596275 10.313187 1.549554 13 C 4.624162 3.312941 4.119681 11.709761 1.531703 14 C 3.005869 5.362142 6.863084 10.066799 2.545156 15 C 1.295822 4.891482 6.452982 8.858219 2.527076 16 C 5.492511 4.138801 4.269166 12.831145 2.571201 17 C 5.436373 3.613946 4.437416 12.071056 2.543256 18 C 1.375043 5.963232 7.761825 6.860035 4.371309 19 C 6.824709 5.032821 4.720270 14.123171 3.861225 20 C 6.778790 4.599149 4.873439 13.423852 3.838359 21 C 6.033224 2.199185 1.322011 12.276195 3.504231 22 C 2.313607 6.414445 7.920001 7.772185 4.748267 23 C 7.356621 5.202487 4.986718 14.370199 4.327774 24 C 2.446590 6.672720 8.631296 5.392573 5.466035 25 C 6.412105 1.323882 1.352939 11.754725 4.038001 26 C 3.732186 7.880297 9.758230 4.832391 6.767384 27 C 2.822387 6.432220 8.561888 4.835151 5.497387 28 C 4.866614 8.728533 10.688956 3.509381 7.856291 29 C 4.206434 7.441885 9.605101 3.512157 6.788268 30 C 5.059975 8.535940 10.622198 2.592457 7.869071 31 C 6.455177 9.663375 11.766425 1.163035 9.183521 32 H 3.327502 4.929216 5.928089 10.926734 2.142094 33 H 2.953553 2.712288 4.211967 9.330945 2.162198 34 H 3.973509 3.297852 3.919329 10.965396 2.202718 35 H 2.756947 5.282492 7.045061 9.256716 2.813203 36 H 4.037641 5.454533 6.747544 11.012159 2.760224 37 H 3.260158 6.373504 7.828252 10.151660 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929021 39 H 5.191934 3.529781 4.784936 11.344979 2.702396 40 H 7.569075 5.850883 5.236985 14.979462 4.725561 41 H 7.516984 5.197803 5.490197 13.818169 4.710258 42 H 6.364525 3.226778 2.151805 12.886826 3.901786 43 H 3.356844 7.249104 8.657728 7.743195 5.761920 44 H 7.130100 2.102444 2.147869 11.945227 4.873143 45 H 4.091342 8.317770 10.046614 5.636957 7.075443 46 H 2.442575 5.653328 7.839124 5.658782 4.695883 47 H 5.834823 9.696352 11.598074 3.486760 8.845921 48 H 4.840880 7.556615 9.770915 3.491783 7.107911 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857401 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883346 18 C 3.663322 4.366458 5.851268 4.278192 2.216632 19 C 4.447794 4.372078 2.449344 4.878695 5.821727 20 C 4.728291 4.801094 2.439602 4.668654 6.142819 21 C 4.798992 2.525110 3.396481 5.990206 5.385980 22 C 3.912637 4.480869 6.144155 4.781257 2.437299 23 C 5.069866 5.070174 2.796202 5.196092 6.514634 24 C 4.919869 5.476762 6.968533 5.316928 3.575894 25 C 5.569040 3.462954 4.003259 6.466712 6.132155 26 C 6.151219 6.637885 8.276400 6.579999 4.721820 27 C 5.188899 5.691320 6.947885 5.362848 4.108234 28 C 7.339022 7.754971 9.366532 7.651558 5.968500 29 C 6.549914 6.958977 8.211052 6.628836 5.493886 30 C 7.514187 7.898429 9.341687 7.676711 6.294983 31 C 8.887421 9.217867 10.634233 8.980396 7.705777 32 H 1.095419 2.817411 2.626802 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174951 2.608766 34 H 2.741322 1.088989 2.867491 4.219674 3.047594 35 H 2.160253 4.170835 3.536670 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710994 3.772948 3.728034 39 H 3.724198 3.888080 2.128570 3.580770 4.896372 40 H 5.168285 5.049473 3.426655 5.672218 6.472996 41 H 5.608804 5.716212 3.426368 5.364924 6.998279 42 H 4.959783 2.864006 3.700775 6.235154 5.545711 43 H 4.950125 5.342579 7.142233 5.831394 3.498588 44 H 6.420092 4.445600 4.796295 7.180839 6.979218 45 H 6.339376 6.839622 8.562703 6.878877 4.850327 46 H 4.528518 5.065650 6.081797 4.610903 3.695186 47 H 8.283089 8.673884 10.361677 8.624005 6.869062 48 H 7.013771 7.379137 8.447631 6.965324 6.127488 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605866 6.746609 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090460 2.427455 0.000000 21 C 3.414274 4.105999 6.802415 4.128210 4.726017 22 C 6.631155 7.236340 1.373161 7.992096 8.513366 23 C 2.370899 2.388446 8.605164 1.388952 1.388003 24 C 7.862448 7.702590 1.467792 9.215986 9.078861 25 C 4.579969 4.102869 7.257720 5.179116 4.750254 26 C 9.090142 9.070489 2.508881 10.458046 10.443118 27 C 8.026738 7.446679 2.476205 9.327947 8.824141 28 C 10.272506 10.047954 3.777796 11.631086 11.431683 29 C 9.340708 8.603737 3.756219 10.622172 9.967677 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448030 5.721977 34 H 2.914797 4.173432 4.657469 4.199275 5.170900 35 H 4.579860 3.813007 4.066254 5.604467 4.979494 36 H 3.405855 2.965026 5.338906 4.190255 3.825058 37 H 4.581053 4.600169 4.332202 5.546784 5.559259 38 H 3.984458 2.885441 4.845003 5.035186 4.196731 39 H 3.352777 1.084464 6.519202 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854891 3.402778 1.084561 42 H 3.316704 4.598908 7.064411 3.955762 5.098710 43 H 7.547696 8.272070 2.218151 8.899717 9.537155 44 H 5.461508 4.629231 7.980420 5.938693 5.163161 45 H 9.233676 9.480849 2.741201 10.605511 10.828770 46 H 7.242457 6.469284 2.659850 8.498604 7.836132 47 H 11.216980 11.087231 4.657331 12.584792 12.469893 48 H 9.665549 8.670947 4.626316 10.889434 9.998778 21 22 23 24 25 21 C 0.000000 22 C 6.825193 0.000000 23 C 4.713793 8.820789 0.000000 24 C 7.807845 2.538196 9.735807 0.000000 25 C 2.086456 7.638337 5.231828 7.962363 0.000000 26 C 8.910510 3.036306 11.050021 1.402751 9.138027 27 C 7.909297 3.766188 9.655552 1.402996 7.705317 28 C 9.945675 4.417375 12.136946 2.424393 9.959400 29 C 9.056412 4.950162 10.877015 2.424381 8.658306 30 C 10.014957 5.216380 12.062682 2.800119 9.744615 31 C 11.244026 6.622184 13.321775 4.229540 10.822222 32 H 4.794933 4.236352 4.838303 5.688421 5.922338 33 H 3.253466 3.760960 6.105836 4.568848 3.887185 34 H 2.649698 4.450339 5.155368 5.915378 4.131559 35 H 6.296463 4.862255 5.744745 4.853031 6.445233 36 H 5.965826 5.804167 4.341033 6.371067 6.410204 37 H 6.875439 4.703478 5.955919 5.380502 7.494787 38 H 3.677340 5.577226 5.089499 5.509244 3.140625 39 H 4.578566 7.200835 3.377344 7.303194 4.142000 40 H 4.608508 8.508619 2.163202 9.947129 5.903388 41 H 5.545264 9.382662 2.145225 9.744566 5.239338 42 H 1.080819 6.883923 4.799566 8.189707 3.146438 43 H 7.554103 1.081048 9.791566 2.946811 8.431143 44 H 3.131292 8.473994 5.779872 8.548408 1.081036 45 H 9.104890 2.747007 11.315087 2.163252 9.557758 46 H 7.242838 4.021116 8.730741 2.146168 6.928793 47 H 10.834971 5.085872 13.139140 3.409993 10.907911 48 H 9.348608 5.891267 11.011173 3.410030 8.717577 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452029 2.453383 1.429423 32 H 6.813224 6.126230 8.077307 7.504466 8.383432 33 H 5.683114 4.819738 6.764273 6.054501 6.927085 34 H 6.965080 6.346866 8.177149 7.655800 8.485119 35 H 6.172737 4.650595 7.109583 5.830329 6.966607 36 H 7.656127 6.331357 8.708014 7.563901 8.671660 37 H 6.517120 5.586017 7.614806 6.830789 7.755656 38 H 6.852656 5.113929 7.689450 6.183327 7.402094 39 H 8.698084 6.868174 9.566558 7.931484 9.229651 40 H 11.132536 10.166396 12.354930 11.488470 12.522099 41 H 11.131427 9.359372 12.045106 10.421791 11.726096 42 H 9.227376 8.454273 10.345828 9.660457 10.545992 43 H 2.935379 4.308821 4.267097 5.311025 5.297218 44 H 9.726275 8.140563 10.438738 8.973586 10.097064 45 H 1.085673 3.405795 2.134880 3.876296 3.391296 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876939 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238349 3.318475 0.000000 34 H 9.845518 2.588696 1.779431 0.000000 35 H 8.206769 3.061839 4.255808 4.713275 0.000000 36 H 9.946406 2.506726 4.733743 4.533273 1.776454 37 H 9.063130 2.488743 4.898481 4.857327 1.774752 38 H 8.563015 4.032642 2.547379 3.469929 3.467150 39 H 10.368895 4.279432 4.505828 4.629357 3.472630 40 H 13.870786 4.519248 6.127351 4.671392 6.490545 41 H 12.856729 5.778098 6.575076 6.176299 5.531641 42 H 11.823678 4.719351 3.650929 2.549127 6.701421 43 H 6.632350 5.176368 4.580345 5.216327 5.924735 44 H 11.079098 6.855833 4.775705 5.182992 7.043039 45 H 4.584757 6.848553 5.916250 7.000634 6.630352 46 H 4.602419 5.546943 4.307110 5.827727 3.809056 47 H 2.670549 8.961740 7.668957 9.029375 8.125005 48 H 2.672845 8.031244 6.531336 8.177533 6.058457 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964557 4.810606 0.000000 39 H 3.081170 4.634550 2.417974 0.000000 40 H 5.014512 6.217109 6.009885 4.953523 0.000000 41 H 4.478887 6.250605 4.754097 2.505922 4.300761 42 H 6.201186 7.013105 4.499983 5.239774 4.198415 43 H 6.851315 5.681486 6.554671 8.256405 9.349851 44 H 7.084248 8.241197 3.660987 4.503364 6.693397 45 H 7.965645 6.714223 7.399030 9.219554 11.192501 46 H 5.501219 4.985435 4.180651 5.836436 9.387944 47 H 9.694050 8.522963 8.729779 10.630681 13.272383 48 H 7.810840 7.252990 6.257838 7.893432 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006745 0.000000 43 H 10.425164 7.546616 0.000000 44 H 5.448615 4.162932 9.269432 0.000000 45 H 11.588278 9.300114 2.293876 10.228292 0.000000 46 H 8.327663 7.851347 4.769601 7.336183 4.296035 47 H 13.103419 11.190442 4.728487 11.396041 2.463270 48 H 10.347338 10.043505 6.330157 8.910785 4.961635 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864033 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834035062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290426500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1349 251. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000000315 -0.000000349 2 9 0.000000130 -0.000000048 0.000000157 3 9 -0.000000191 0.000000873 0.000000501 4 8 0.000000015 0.000000323 0.000000167 5 7 0.000000301 0.000000102 0.000000522 6 7 -0.000000072 -0.000000132 -0.000000362 7 7 0.000000063 -0.000000002 0.000000501 8 7 0.000000153 -0.000000053 0.000000823 9 7 -0.000000039 -0.000000434 -0.000000627 10 6 -0.000000063 0.000000171 0.000000060 11 6 -0.000000079 0.000000005 -0.000000205 12 6 0.000000166 -0.000000117 0.000000267 13 6 -0.000000109 0.000000324 0.000000308 14 6 -0.000000302 0.000000223 -0.000000414 15 6 -0.000000024 -0.000000456 -0.000000328 16 6 -0.000000013 0.000000259 0.000000211 17 6 -0.000000196 0.000000614 0.000000267 18 6 0.000000040 -0.000000415 -0.000000385 19 6 -0.000000048 0.000000410 0.000000322 20 6 -0.000000221 0.000000813 0.000000378 21 6 0.000000402 0.000000118 0.000000937 22 6 0.000000143 -0.000000800 -0.000000470 23 6 -0.000000186 0.000000690 0.000000429 24 6 -0.000000015 -0.000000397 -0.000000475 25 6 0.000000598 0.000000549 0.000001242 26 6 0.000000129 -0.000000763 -0.000000619 27 6 -0.000000031 -0.000000098 -0.000000379 28 6 0.000000082 -0.000000613 -0.000000772 29 6 0.000000016 -0.000000221 -0.000000378 30 6 0.000000011 -0.000000437 -0.000000559 31 6 -0.000000263 -0.000000499 -0.000000476 32 1 -0.000000089 -0.000000049 -0.000000211 33 1 0.000000243 -0.000000217 0.000000235 34 1 0.000000235 -0.000000248 0.000000268 35 1 -0.000000344 0.000000308 -0.000000378 36 1 -0.000000352 0.000000393 -0.000000332 37 1 -0.000000351 0.000000143 -0.000000616 38 1 -0.000000006 0.000000335 0.000000340 39 1 -0.000000243 0.000000703 0.000000269 40 1 -0.000000003 0.000000331 0.000000348 41 1 -0.000000307 0.000001033 0.000000450 42 1 0.000000396 -0.000000124 0.000000764 43 1 0.000000210 -0.000000893 -0.000000517 44 1 0.000000271 0.000000450 0.000001099 45 1 0.000000125 -0.000000904 -0.000000675 46 1 -0.000000129 -0.000000030 -0.000000287 47 1 0.000000058 -0.000000882 -0.000000740 48 1 -0.000000166 -0.000000023 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000044 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 5.91D-12 DEPred=-9.43D-12 R=-6.27D-01 Trust test=-6.27D-01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.32070689D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 -0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 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2.08187 A40 2.04545 0.00000 0.00000 0.00000 0.00000 2.04545 A41 2.15584 0.00000 0.00000 0.00000 0.00000 2.15584 A42 2.13187 -0.00000 0.00000 -0.00000 -0.00000 2.13187 A43 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A44 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A45 2.00145 -0.00000 0.00000 0.00000 0.00000 2.00145 A46 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 A47 2.20929 0.00000 0.00000 -0.00000 -0.00000 2.20929 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A52 2.12347 -0.00000 0.00000 -0.00000 -0.00000 2.12347 A53 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A55 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 0.00000 0.00000 0.00000 0.00000 2.21419 A57 1.92215 0.00000 0.00000 -0.00000 -0.00000 1.92215 A58 2.11054 -0.00000 0.00000 0.00000 0.00000 2.11054 A59 2.25042 -0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A66 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A67 2.12197 -0.00000 0.00000 -0.00000 -0.00000 2.12197 A68 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A78 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A79 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A80 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A81 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A82 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A83 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A84 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 A85 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D1 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D2 -3.11969 -0.00000 0.00000 0.00000 0.00000 -3.11968 D3 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D4 3.12467 0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 0.00000 0.00000 0.00000 0.00000 3.00337 D9 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D10 -1.01759 0.00000 0.00000 0.00000 0.00000 -1.01758 D11 1.05831 -0.00000 0.00000 0.00000 0.00000 1.05832 D12 3.12871 0.00000 0.00000 0.00000 0.00000 3.12871 D13 1.93473 -0.00000 0.00000 0.00000 0.00000 1.93474 D14 -2.27255 -0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D17 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D18 -2.99024 0.00000 0.00000 0.00000 0.00000 -2.99024 D19 0.15695 -0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00407 D21 3.12028 0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D23 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00339 -0.00000 0.00000 -0.00001 -0.00001 -0.00340 D25 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D26 0.01912 -0.00000 0.00000 -0.00000 -0.00000 0.01912 D27 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D28 -0.00968 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13973 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0.00000 0.00000 0.00000 1.21379 D48 -3.04312 0.00000 0.00000 -0.00000 -0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 -0.00000 0.00000 -0.00000 -0.00000 1.17099 D51 -1.97744 -0.00000 0.00000 -0.00000 -0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 -0.00000 -0.00000 -0.94037 D53 2.19438 0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 -0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 -0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 -0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 -0.00000 0.00000 -0.00000 -0.00000 -3.11974 D61 1.06620 -0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 -0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 -0.00000 0.00000 -0.00001 -0.00001 1.88756 D64 -1.23549 -0.00000 0.00000 -0.00001 -0.00001 -1.23550 D65 -2.23421 -0.00000 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-0.00000 -0.00000 3.13545 D84 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D85 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D86 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12450 D87 3.12844 -0.00000 0.00000 -0.00001 -0.00001 3.12843 D88 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D89 -2.95726 0.00000 0.00000 0.00004 0.00004 -2.95722 D90 0.18732 0.00000 0.00000 0.00004 0.00004 0.18736 D91 0.20192 0.00000 0.00000 0.00004 0.00004 0.20196 D92 -2.93669 0.00000 0.00000 0.00004 0.00004 -2.93665 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D97 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D100 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D101 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.02672 0.00000 0.00000 0.00000 0.00000 0.02673 D103 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00773 0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 -0.00000 0.00000 -0.00000 -0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12288 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.136869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671826 2.621708 2 9 0 -3.554165 -0.958772 1.771966 3 9 0 -6.963782 -0.889619 -1.441934 4 8 0 -0.771345 0.245918 -1.229450 5 7 0 -2.101970 1.983028 0.745703 6 7 0 1.547139 -1.082994 0.259975 7 7 0 -1.827012 2.687795 -0.372877 8 7 0 -3.686373 3.488526 0.624285 9 7 0 8.584638 0.992317 -1.721473 10 6 0 -1.491789 -0.228671 -0.118117 11 6 0 -0.879068 -1.600215 0.290947 12 6 0 -1.349061 0.787612 1.042881 13 6 0 -2.971508 -0.419822 -0.464534 14 6 0 -0.803572 -2.548623 -0.906787 15 6 0 0.480110 -1.430930 0.907698 16 6 0 -3.931949 -0.771251 0.483796 17 6 0 -3.423573 -0.236791 -1.772293 18 6 0 2.643292 -0.980269 1.083771 19 6 0 -5.275576 -0.934684 0.187751 20 6 0 -4.761709 -0.391407 -2.121649 21 6 0 -3.218927 2.462673 1.314816 22 6 0 2.395878 -1.261423 2.404872 23 6 0 -5.668768 -0.737682 -1.129738 24 6 0 3.928009 -0.574165 0.501536 25 6 0 -2.805270 3.579436 -0.398376 26 6 0 5.127243 -0.656761 1.224534 27 6 0 3.959577 -0.086108 -0.813454 28 6 0 6.326040 -0.253766 0.657972 29 6 0 5.153746 0.318116 -1.390295 30 6 0 6.345017 0.238211 -0.655520 31 6 0 7.579643 0.653810 -1.243929 32 1 0 -1.545338 -2.022940 1.050770 33 1 0 -0.293428 1.048737 1.149660 34 1 0 -1.717347 0.385037 1.985322 35 1 0 -0.124129 -2.144601 -1.658515 36 1 0 -1.791734 -2.677202 -1.356492 37 1 0 -0.434534 -3.527913 -0.590882 38 1 0 -0.965736 1.199987 -1.302739 39 1 0 -2.690566 0.027778 -2.526459 40 1 0 -5.988684 -1.203351 0.958383 41 1 0 -5.104448 -0.247461 -3.140512 42 1 0 -3.640792 2.041824 2.216528 43 1 0 3.077525 -1.238502 3.243619 44 1 0 -2.874538 4.321617 -1.181325 45 1 0 5.129664 -1.051956 2.235722 46 1 0 3.029798 -0.028367 -1.369655 47 1 0 7.251792 -0.321638 1.220386 48 1 0 5.173438 0.698106 -2.406820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440683 0.000000 3 F 8.749955 4.686088 0.000000 4 O 4.561874 4.266598 6.299275 0.000000 5 N 4.998679 3.437480 6.055994 2.947769 0.000000 6 N 2.562567 5.322109 8.681570 3.059373 4.790868 7 N 5.881571 4.569558 6.350369 2.794801 1.350378 8 N 7.089608 4.594901 5.846266 4.737957 2.188973 9 N 9.349291 12.781291 15.664392 9.398597 11.012359 10 C 3.820452 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124261 6.366440 2.394038 3.813387 12 C 3.595790 2.905840 6.364943 2.406382 1.443678 13 C 4.991023 2.373160 4.136940 2.422606 2.827447 14 C 3.952139 4.155611 6.402099 2.813292 4.995240 15 C 1.751119 4.152742 7.824661 2.990880 4.283514 16 C 5.221346 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749908 3.607566 18 C 2.538546 6.235588 9.933946 4.302822 5.604724 19 C 6.536339 2.339567 2.346901 4.867275 4.346967 20 C 7.380438 4.115860 2.357828 4.138261 4.575353 21 C 5.875425 3.468092 5.732492 4.168687 1.342215 22 C 1.714180 5.991259 10.126173 5.050909 5.788778 23 C 7.489449 3.597265 1.340750 4.996215 4.862262 24 C 3.978296 7.599002 11.068319 5.074720 6.554350 25 C 7.021845 5.085918 6.193116 3.992477 2.086161 26 C 4.709569 8.703892 12.383745 6.452147 7.710985 27 C 4.964233 7.993889 10.970888 4.760769 6.592014 28 C 6.083332 9.967771 13.469717 7.361041 8.720223 29 C 6.283834 9.351901 12.177675 5.927714 7.744665 30 C 6.763165 10.262517 13.379633 7.139473 8.738387 31 C 8.188650 11.647219 14.626434 8.360956 9.972918 32 H 2.800028 2.384945 6.071040 3.308501 4.055944 33 H 3.263166 3.879402 7.413987 2.555991 2.075309 34 H 3.271461 2.285879 6.394991 3.353957 2.058681 35 H 4.393232 4.993950 6.957208 2.513477 5.170052 36 H 4.824480 3.980755 5.472918 3.098703 5.121836 37 H 3.893434 4.681414 7.093375 3.842266 5.910776 38 H 5.155359 4.562237 6.353139 0.976425 2.469878 39 H 6.418758 4.493945 4.503130 2.326634 3.857006 40 H 6.952593 2.578492 2.609744 5.840173 5.030387 41 H 8.334066 5.200171 2.598972 4.761445 5.393758 42 H 5.761685 3.034587 5.746300 4.830504 2.129497 43 H 2.451893 6.798774 11.086207 6.084871 6.591284 44 H 7.968111 6.088212 6.629239 4.586617 3.127186 45 H 4.444326 8.696702 12.641318 6.965185 7.982970 46 H 4.883530 7.354183 10.030883 3.813605 5.903855 47 H 6.790837 10.838768 14.473876 8.408005 9.645190 48 H 7.106842 9.817258 12.278599 6.077099 8.032496 6 7 8 9 10 6 N 0.000000 7 N 5.099436 0.000000 8 N 6.958532 2.256708 0.000000 9 N 7.599964 10.634651 12.740147 0.000000 10 C 3.179293 2.946702 4.380059 10.275988 0.000000 11 C 2.480918 4.441429 5.821286 10.016626 1.556886 12 C 3.535546 2.417334 3.596275 10.313192 1.549554 13 C 4.624162 3.312938 4.119678 11.709762 1.531703 14 C 3.005868 5.362142 6.863083 10.066799 2.545157 15 C 1.295822 4.891480 6.452981 8.858219 2.527075 16 C 5.492511 4.138798 4.269162 12.831147 2.571201 17 C 5.436372 3.613942 4.437414 12.071056 2.543257 18 C 1.375043 5.963232 7.761825 6.860034 4.371307 19 C 6.824708 5.032818 4.720266 14.123172 3.861224 20 C 6.778789 4.599145 4.873436 13.423852 3.838359 21 C 6.033227 2.199185 1.322011 12.276202 3.504231 22 C 2.313607 6.414438 7.919994 7.772182 4.748263 23 C 7.356620 5.202483 4.986715 14.370199 4.327774 24 C 2.446590 6.672724 8.631301 5.392572 5.466035 25 C 6.412109 1.323881 1.352939 11.754733 4.038001 26 C 3.732183 7.880319 9.758255 4.832391 6.767389 27 C 2.822391 6.432204 8.561873 4.835151 5.497382 28 C 4.866612 8.728555 10.688980 3.509380 7.856296 29 C 4.206438 7.441874 9.605089 3.512157 6.788265 30 C 5.059975 8.535948 10.622205 2.592457 7.869073 31 C 6.455178 9.663383 11.766433 1.163035 9.183523 32 H 3.327501 4.929213 5.928085 10.926734 2.142094 33 H 2.953558 2.712289 4.211968 9.330951 2.162197 34 H 3.973513 3.297852 3.919329 10.965400 2.202718 35 H 2.756945 5.282492 7.045061 9.256718 2.813203 36 H 4.037639 5.454533 6.747543 11.012160 2.760225 37 H 3.260155 6.373503 7.828251 10.151658 3.496611 38 H 3.737461 1.954485 4.043847 9.561804 1.929021 39 H 5.191933 3.529778 4.784935 11.344979 2.702397 40 H 7.569075 5.850880 5.236981 14.979463 4.725561 41 H 7.516983 5.197800 5.490195 13.818169 4.710259 42 H 6.364528 3.226779 2.151805 12.886833 3.901786 43 H 3.356844 7.249093 8.657716 7.743190 5.761915 44 H 7.130104 2.102444 2.147869 11.945237 4.873143 45 H 4.091335 8.317804 10.046652 5.636958 7.075449 46 H 2.442583 5.653291 7.839088 5.658782 4.695872 47 H 5.834820 9.696384 11.598110 3.486759 8.845928 48 H 4.840885 7.556592 9.770891 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857398 4.481198 17 C 3.548294 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366459 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878692 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798990 2.525110 3.396481 5.990205 5.385979 22 C 3.912637 4.480863 6.144153 4.781260 2.437299 23 C 5.069866 5.070174 2.796202 5.196090 6.514633 24 C 4.919869 5.476765 6.968532 5.316927 3.575894 25 C 5.569040 3.462953 4.003258 6.466714 6.132154 26 C 6.151216 6.637900 8.276403 6.579987 4.721818 27 C 5.188903 5.691310 6.947881 5.362861 4.108236 28 C 7.339020 7.754985 9.366535 7.651549 5.968498 29 C 6.549917 6.958970 8.211050 6.628847 5.493888 30 C 7.514188 7.898433 9.341687 7.676711 6.294983 31 C 8.887421 9.217871 10.634233 8.980397 7.705777 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170836 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772950 3.728032 39 H 3.724200 3.888081 2.128570 3.580772 4.896372 40 H 5.168283 5.049473 3.426655 5.672214 6.472995 41 H 5.608805 5.716213 3.426368 5.364924 6.998278 42 H 4.959781 2.864006 3.700775 6.235152 5.545709 43 H 4.950125 5.342570 7.142230 5.831398 3.498588 44 H 6.420091 4.445600 4.796294 7.180840 6.979217 45 H 6.339369 6.839646 8.562707 6.878856 4.850321 46 H 4.528526 5.065625 6.081789 4.610929 3.695190 47 H 8.283086 8.673905 10.361682 8.623990 6.869060 48 H 7.013777 7.379122 8.447626 6.965343 6.127492 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746607 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.105999 6.802415 4.128210 4.726017 22 C 6.631154 7.236338 1.373161 7.992095 8.513364 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257720 5.179115 4.750254 26 C 9.090146 9.070490 2.508880 10.458049 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272510 10.047956 3.777795 11.631089 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967675 30 C 10.389085 9.843686 4.267621 11.710037 11.220754 31 C 11.727428 11.051836 5.697012 13.031871 12.416595 32 H 2.753924 3.832463 4.316582 3.980424 4.803247 33 H 4.122447 4.470816 3.570089 5.448029 5.721976 34 H 2.914797 4.173433 4.657470 4.199275 5.170901 35 H 4.579856 3.813006 4.066254 5.604463 4.979491 36 H 3.405852 2.965028 5.338906 4.190251 3.825059 37 H 4.581051 4.600170 4.332201 5.546782 5.559259 38 H 3.984457 2.885441 4.845000 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316704 4.598909 7.064411 3.955762 5.098711 43 H 7.547694 8.272066 2.218150 8.899715 9.537152 44 H 5.461506 4.629230 7.980419 5.938691 5.163159 45 H 9.233681 9.480851 2.741199 10.605515 10.828770 46 H 7.242450 6.469278 2.659850 8.498598 7.836126 47 H 11.216986 11.087233 4.657331 12.584797 12.469895 48 H 9.665544 8.670943 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825185 0.000000 23 C 4.713793 8.820788 0.000000 24 C 7.807849 2.538195 9.735806 0.000000 25 C 2.086456 7.638328 5.231828 7.962367 0.000000 26 C 8.910532 3.036308 11.050023 1.402751 9.138050 27 C 7.909282 3.766185 9.655549 1.402996 7.705300 28 C 9.945696 4.417375 12.136948 2.424393 9.959423 29 C 9.056401 4.950159 10.877013 2.424381 8.658293 30 C 10.014963 5.216378 12.062682 2.800118 9.744622 31 C 11.244032 6.622181 13.321775 4.229539 10.822229 32 H 4.794930 4.236353 4.838303 5.688421 5.922336 33 H 3.253465 3.760953 6.105836 4.568852 3.887184 34 H 2.649697 4.450334 5.155369 5.915381 4.131559 35 H 6.296463 4.862258 5.744741 4.853031 6.445236 36 H 5.965826 5.804169 4.341031 6.371066 6.410207 37 H 6.875438 4.703482 5.955919 5.380500 7.494788 38 H 3.677341 5.577219 5.089499 5.509243 3.140626 39 H 4.578567 7.200832 3.377343 7.303193 4.142001 40 H 4.608507 8.508619 2.163202 9.947130 5.903387 41 H 5.545265 9.382659 2.145225 9.744564 5.239339 42 H 1.080819 6.883916 4.799567 8.189710 3.146438 43 H 7.554092 1.081048 9.791564 2.946809 8.431129 44 H 3.131292 8.473985 5.779870 8.548411 1.081036 45 H 9.104925 2.747011 11.315088 2.163252 9.557794 46 H 7.242806 4.021112 8.730736 2.146168 6.928755 47 H 10.835002 5.085873 13.139142 3.409993 10.907945 48 H 9.348586 5.891263 11.011170 3.410030 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718221 3.719901 2.452028 2.453383 1.429422 32 H 6.813220 6.126234 8.077305 7.504470 8.383432 33 H 5.683133 4.819724 6.764290 6.054493 6.927090 34 H 6.965095 6.346857 8.177163 7.655794 8.485123 35 H 6.172726 4.650610 7.109574 5.830341 6.966609 36 H 7.656116 6.331369 8.708005 7.563912 8.671661 37 H 6.517101 5.586033 7.614790 6.830803 7.755654 38 H 6.852665 5.113917 7.689459 6.183318 7.402095 39 H 8.698085 6.868170 9.566559 7.931481 9.229651 40 H 11.132539 10.166393 12.354934 11.488468 12.522099 41 H 11.131426 9.359369 12.045105 10.421789 11.726095 42 H 9.227397 8.454259 10.345848 9.660447 10.545998 43 H 2.935382 4.308814 4.267098 5.311018 5.297213 44 H 9.726299 8.140546 10.438762 8.973573 10.097072 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238354 3.318472 0.000000 34 H 9.845522 2.588692 1.779431 0.000000 35 H 8.206770 3.061839 4.255810 4.713275 0.000000 36 H 9.946407 2.506726 4.733744 4.533272 1.776454 37 H 9.063128 2.488744 4.898481 4.857325 1.774752 38 H 8.563017 4.032641 2.547378 3.469929 3.467152 39 H 10.368895 4.279434 4.505828 4.629358 3.472630 40 H 13.870787 4.519247 6.127351 4.671392 6.490541 41 H 12.856728 5.778099 6.575076 6.176300 5.531639 42 H 11.823684 4.719346 3.650928 2.549126 6.701420 43 H 6.632344 5.176369 4.580334 5.216320 5.924739 44 H 11.079107 6.855831 4.775705 5.182992 7.043041 45 H 4.584758 6.848545 5.916280 7.000657 6.630331 46 H 4.602418 5.546950 4.307080 5.827706 3.809087 47 H 2.670549 8.961735 7.668982 9.029395 8.124991 48 H 2.672844 8.031250 6.531318 8.177521 6.058478 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964562 4.810608 0.000000 39 H 3.081175 4.634553 2.417975 0.000000 40 H 5.014506 6.217106 6.009885 4.953523 0.000000 41 H 4.478888 6.250606 4.754098 2.505922 4.300761 42 H 6.201185 7.013103 4.499984 5.239775 4.198415 43 H 6.851318 5.681492 6.554660 8.256401 9.349850 44 H 7.084250 8.241198 3.660989 4.503364 6.693394 45 H 7.965624 6.714190 7.399044 9.219555 11.192506 46 H 5.501243 4.985469 4.180625 5.836430 9.387938 47 H 9.694037 8.522939 8.729792 10.630683 13.272388 48 H 7.810859 7.253014 6.257822 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006746 0.000000 43 H 10.425161 7.546605 0.000000 44 H 5.448613 4.162932 9.269418 0.000000 45 H 11.588276 9.300147 2.293889 10.228330 0.000000 46 H 8.327658 7.851317 4.769592 7.336144 4.296035 47 H 13.103420 11.190472 4.728490 11.396078 2.463271 48 H 10.347335 10.043485 6.330147 8.910757 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864038 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8839125514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8295516390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3609 233. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000000921 -0.000000400 2 9 0.000000052 -0.000000024 0.000000191 3 9 -0.000000222 0.000000868 0.000000504 4 8 -0.000000228 0.000000221 0.000000105 5 7 0.000000140 0.000000031 0.000000708 6 7 -0.000000128 -0.000000405 -0.000000377 7 7 0.000000450 0.000000497 0.000000905 8 7 0.000000673 0.000000434 0.000001356 9 7 -0.000000116 -0.000000443 -0.000000584 10 6 0.000000026 0.000000091 0.000000143 11 6 -0.000000121 -0.000000012 -0.000000223 12 6 0.000000169 -0.000000080 0.000000297 13 6 -0.000000011 0.000000358 0.000000087 14 6 -0.000000286 0.000000253 -0.000000378 15 6 0.000000049 0.000000134 -0.000000316 16 6 0.000000021 0.000000221 0.000000258 17 6 -0.000000154 0.000000632 0.000000329 18 6 -0.000000050 -0.000000550 -0.000000497 19 6 -0.000000071 0.000000414 0.000000353 20 6 -0.000000210 0.000000804 0.000000403 21 6 0.000000232 -0.000000138 0.000000618 22 6 0.000000075 -0.000000453 -0.000000309 23 6 -0.000000130 0.000000714 0.000000369 24 6 0.000000110 -0.000000487 -0.000000422 25 6 -0.000000081 -0.000000001 0.000000571 26 6 0.000000096 -0.000000685 -0.000000574 27 6 -0.000000160 -0.000000217 -0.000000425 28 6 -0.000000012 -0.000000721 -0.000000576 29 6 -0.000000067 -0.000000177 -0.000000433 30 6 0.000000027 -0.000000423 -0.000000554 31 6 0.000000039 -0.000000424 -0.000000641 32 1 -0.000000044 -0.000000110 -0.000000246 33 1 0.000000195 -0.000000188 0.000000240 34 1 0.000000233 -0.000000221 0.000000232 35 1 -0.000000333 0.000000318 -0.000000382 36 1 -0.000000347 0.000000411 -0.000000316 37 1 -0.000000353 0.000000141 -0.000000624 38 1 -0.000000009 0.000000313 0.000000316 39 1 -0.000000211 0.000000705 0.000000283 40 1 -0.000000006 0.000000326 0.000000360 41 1 -0.000000310 0.000001029 0.000000453 42 1 0.000000427 -0.000000081 0.000000685 43 1 0.000000211 -0.000000879 -0.000000507 44 1 0.000000286 0.000000494 0.000001101 45 1 0.000000123 -0.000000868 -0.000000694 46 1 -0.000000135 -0.000000027 -0.000000283 47 1 0.000000109 -0.000000870 -0.000000728 48 1 -0.000000167 -0.000000006 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001356 RMS 0.000000425 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 0.000000052 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.73D-11 DEPred=-1.14D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.49149227D-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= 1.87245824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77373 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 -0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 0.00000 0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26871 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 -0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 0.00000 0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 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2.11054 A59 2.25042 0.00000 0.00000 0.00000 0.00000 2.25042 A60 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 A61 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A62 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A63 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A64 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A65 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A70 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A71 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 A72 2.10687 -0.00000 0.00000 0.00000 0.00000 2.10687 A73 2.07112 0.00000 0.00000 -0.00000 -0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 -0.00000 0.00000 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-0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.904955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745740 -1.671844 2.621703 2 9 0 -3.554167 -0.958771 1.771967 3 9 0 -6.963782 -0.889614 -1.441935 4 8 0 -0.771348 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745707 6 7 0 1.547139 -1.082996 0.259974 7 7 0 -1.827009 2.687798 -0.372872 8 7 0 -3.686370 3.488529 0.624292 9 7 0 8.584636 0.992322 -1.721473 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787611 1.042882 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803571 -2.548621 -0.906791 15 6 0 0.480110 -1.430933 0.907696 16 6 0 -3.931950 -0.771249 0.483796 17 6 0 -3.423572 -0.236790 -1.772292 18 6 0 2.643293 -0.980273 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761709 -0.391404 -2.121649 21 6 0 -3.218926 2.462673 1.314820 22 6 0 2.395878 -1.261432 2.404870 23 6 0 -5.668769 -0.737679 -1.129738 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805270 3.579436 -0.398372 26 6 0 5.127240 -0.656742 1.224541 27 6 0 3.959580 -0.086128 -0.813461 28 6 0 6.326036 -0.253745 0.657979 29 6 0 5.153748 0.318097 -1.390302 30 6 0 6.345016 0.238212 -0.655520 31 6 0 7.579642 0.653813 -1.243929 32 1 0 -1.545338 -2.022943 1.050766 33 1 0 -0.293428 1.048736 1.149662 34 1 0 -1.717346 0.385035 1.985323 35 1 0 -0.124129 -2.144596 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434534 -3.527911 -0.590889 38 1 0 -0.965738 1.199987 -1.302738 39 1 0 -2.690565 0.027779 -2.526458 40 1 0 -5.988686 -1.203347 0.958383 41 1 0 -5.104447 -0.247458 -3.140512 42 1 0 -3.640791 2.041823 2.216532 43 1 0 3.077526 -1.238515 3.243618 44 1 0 -2.874537 4.321619 -1.181319 45 1 0 5.129659 -1.051919 2.235736 46 1 0 3.029803 -0.028403 -1.369668 47 1 0 7.251787 -0.321601 1.220399 48 1 0 5.173442 0.698072 -2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440690 0.000000 3 F 8.749958 4.686088 0.000000 4 O 4.561880 4.266598 6.299272 0.000000 5 N 4.998690 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322112 8.681571 3.059376 4.790870 7 N 5.881581 4.569559 6.350371 2.794803 1.350379 8 N 7.089619 4.594901 5.846269 4.737958 2.188973 9 N 9.349292 12.781292 15.664391 9.398598 11.012357 10 C 3.820457 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124265 6.366441 2.394038 3.813389 12 C 3.595801 2.905840 6.364943 2.406383 1.443678 13 C 4.991027 2.373160 4.136940 2.422605 2.827448 14 C 3.952136 4.155616 6.402100 2.813289 4.995241 15 C 1.751119 4.152745 7.824662 2.990882 4.283515 16 C 5.221350 1.355458 3.593669 3.736208 3.317148 17 C 6.224929 3.619404 3.615024 2.749905 3.607568 18 C 2.538546 6.235590 9.933946 4.302825 5.604726 19 C 6.536343 2.339566 2.346901 4.867274 4.346967 20 C 7.380441 4.115860 2.357828 4.138258 4.575355 21 C 5.875436 3.468090 5.732493 4.168687 1.342215 22 C 1.714180 5.991261 10.126174 5.050912 5.788780 23 C 7.489452 3.597265 1.340750 4.996212 4.862263 24 C 3.978296 7.599005 11.068320 5.074722 6.554350 25 C 7.021856 5.085916 6.193114 3.992477 2.086161 26 C 4.709569 8.703891 12.383745 6.452147 7.710975 27 C 4.964234 7.993894 10.970889 4.760775 6.592025 28 C 6.083332 9.967771 13.469716 7.361040 8.720214 29 C 6.283836 9.351905 12.177675 5.927718 7.744673 30 C 6.763166 10.262519 13.379632 7.139474 8.738386 31 C 8.188651 11.647221 14.626433 8.360958 9.972916 32 H 2.800027 2.384951 6.071040 3.308501 4.055947 33 H 3.263177 3.879403 7.413987 2.555992 2.075309 34 H 3.271471 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993954 6.957209 2.513474 5.170052 36 H 4.824478 3.980760 5.472919 3.098699 5.121837 37 H 3.893428 4.681419 7.093376 3.842264 5.910777 38 H 5.155367 4.562237 6.353136 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326630 3.857007 40 H 6.952598 2.578492 2.609744 5.840172 5.030386 41 H 8.334068 5.200172 2.598972 4.761442 5.393759 42 H 5.761696 3.034585 5.746301 4.830504 2.129496 43 H 2.451893 6.798777 11.086208 6.084875 6.591287 44 H 7.968122 6.088210 6.629238 4.586617 3.127187 45 H 4.444325 8.696701 12.641318 6.965183 7.982953 46 H 4.883532 7.354190 10.030885 3.813615 5.903876 47 H 6.790836 10.838766 14.473875 8.408004 9.645175 48 H 7.106844 9.817263 12.278599 6.077105 8.032511 6 7 8 9 10 6 N 0.000000 7 N 5.099437 0.000000 8 N 6.958534 2.256708 0.000000 9 N 7.599964 10.634648 12.740144 0.000000 10 C 3.179294 2.946704 4.380061 10.275988 0.000000 11 C 2.480918 4.441431 5.821288 10.016625 1.556886 12 C 3.535547 2.417335 3.596275 10.313191 1.549554 13 C 4.624163 3.312941 4.119681 11.709762 1.531702 14 C 3.005867 5.362143 6.863085 10.066798 2.545156 15 C 1.295822 4.891482 6.452983 8.858219 2.527076 16 C 5.492513 4.138800 4.269164 12.831147 2.571201 17 C 5.436372 3.613946 4.437419 12.071055 2.543256 18 C 1.375043 5.963233 7.761826 6.860035 4.371308 19 C 6.824710 5.032819 4.720269 14.123172 3.861225 20 C 6.778789 4.599148 4.873441 13.423850 3.838359 21 C 6.033229 2.199185 1.322011 12.276200 3.504232 22 C 2.313607 6.414441 7.919996 7.772184 4.748264 23 C 7.356621 5.202485 4.986719 14.370199 4.327774 24 C 2.446590 6.672724 8.631300 5.392572 5.466036 25 C 6.412110 1.323882 1.352939 11.754732 4.038001 26 C 3.732185 7.880308 9.758242 4.832391 6.767386 27 C 2.822389 6.432216 8.561884 4.835151 5.497385 28 C 4.866613 8.728544 10.688968 3.509380 7.856293 29 C 4.206436 7.441883 9.605099 3.512157 6.788268 30 C 5.059975 8.535946 10.622203 2.592457 7.869073 31 C 6.455178 9.663380 11.766431 1.163035 9.183523 32 H 3.327501 4.929216 5.928088 10.926734 2.142094 33 H 2.953559 2.712288 4.211967 9.330949 2.162198 34 H 3.973513 3.297852 3.919329 10.965399 2.202718 35 H 2.756945 5.282492 7.045062 9.256717 2.813202 36 H 4.037639 5.454534 6.747545 11.012159 2.760224 37 H 3.260154 6.373505 7.828253 10.151658 3.496611 38 H 3.737464 1.954487 4.043848 9.561805 1.929021 39 H 5.191932 3.529782 4.784940 11.344977 2.702396 40 H 7.569077 5.850881 5.236982 14.979463 4.725561 41 H 7.516983 5.197803 5.490200 13.818167 4.710258 42 H 6.364529 3.226778 2.151805 12.886831 3.901786 43 H 3.356844 7.249096 8.657719 7.743192 5.761916 44 H 7.130106 2.102444 2.147869 11.945235 4.873144 45 H 4.091339 8.317786 10.046631 5.636957 7.075446 46 H 2.442579 5.653315 7.839111 5.658782 4.695880 47 H 5.834822 9.696367 11.598091 3.486759 8.845924 48 H 4.840882 7.556608 9.770908 3.491782 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878555 3.849550 2.487857 0.000000 16 C 3.169300 3.068215 1.394733 3.857400 4.481200 17 C 3.548292 3.643927 1.395742 3.599730 4.883345 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447794 4.372078 2.449344 4.878694 5.821728 20 C 4.728291 4.801094 2.439602 4.668652 6.142818 21 C 4.798992 2.525110 3.396482 5.990206 5.385981 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514634 24 C 4.919869 5.476765 6.968533 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151218 6.637893 8.276402 6.579993 4.721819 27 C 5.188901 5.691318 6.947883 5.362853 4.108235 28 C 7.339021 7.754978 9.366534 7.651553 5.968499 29 C 6.549915 6.958976 8.211051 6.628840 5.493887 30 C 7.514187 7.898432 9.341687 7.676710 6.294983 31 C 8.887421 9.217870 10.634233 8.980396 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174952 2.608767 34 H 2.741322 1.088989 2.867492 4.219674 3.047595 35 H 2.160253 4.170835 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412245 2.710993 3.772948 3.728034 39 H 3.724198 3.888081 2.128570 3.580768 4.896370 40 H 5.168285 5.049473 3.426655 5.672218 6.472997 41 H 5.608804 5.716213 3.426368 5.364922 6.998277 42 H 4.959783 2.864006 3.700776 6.235154 5.545711 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339373 6.839633 8.562705 6.878868 4.850324 46 H 4.528521 5.065642 6.081794 4.610913 3.695188 47 H 8.283088 8.673894 10.361680 8.623999 6.869061 48 H 7.013773 7.379133 8.447629 6.965331 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605867 6.746607 0.000000 19 C 1.385527 2.785452 7.969531 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414273 4.106001 6.802416 4.128209 4.726019 22 C 6.631155 7.236338 1.373161 7.992097 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862449 7.702588 1.467792 9.215987 9.078860 25 C 4.579967 4.102869 7.257722 5.179113 4.750254 26 C 9.090145 9.070488 2.508881 10.458049 10.443117 27 C 8.026737 7.446677 2.476205 9.327947 8.824138 28 C 10.272509 10.047954 3.777796 11.631088 11.431683 29 C 9.340708 8.603734 3.756219 10.622172 9.967675 30 C 10.389085 9.843685 4.267622 11.710037 11.220753 31 C 11.727429 11.051835 5.697013 13.031871 12.416594 32 H 2.753926 3.832462 4.316582 3.980426 4.803247 33 H 4.122447 4.470816 3.570090 5.448030 5.721976 34 H 2.914797 4.173433 4.657471 4.199276 5.170901 35 H 4.579858 3.813004 4.066253 5.604465 4.979490 36 H 3.405854 2.965025 5.338906 4.190254 3.825057 37 H 4.581054 4.600168 4.332200 5.546785 5.559258 38 H 3.984456 2.885439 4.845003 5.035184 4.196729 39 H 3.352777 1.084464 6.519199 3.869825 2.151562 40 H 2.154554 3.869190 8.635771 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316704 4.598911 7.064412 3.955762 5.098712 43 H 7.547695 8.272066 2.218150 8.899717 9.537153 44 H 5.461505 4.629231 7.980421 5.938690 5.163160 45 H 9.233679 9.480849 2.741200 10.605514 10.828769 46 H 7.242455 6.469280 2.659850 8.498602 7.836128 47 H 11.216984 11.087231 4.657331 12.584795 12.469893 48 H 9.665548 8.670944 4.626316 10.889433 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713793 8.820789 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962367 0.000000 26 C 8.910521 3.036307 11.050022 1.402751 9.138039 27 C 7.909293 3.766186 9.655550 1.402996 7.705313 28 C 9.945686 4.417375 12.136947 2.424393 9.959413 29 C 9.056410 4.950161 10.877014 2.424381 8.658304 30 C 10.014962 5.216379 12.062681 2.800119 9.744621 31 C 11.244031 6.622182 13.321774 4.229540 10.822228 32 H 4.794933 4.236353 4.838304 5.688421 5.922338 33 H 3.253465 3.760956 6.105836 4.568852 3.887185 34 H 2.649698 4.450336 5.155369 5.915381 4.131559 35 H 6.296463 4.862257 5.744742 4.853030 6.445234 36 H 5.965826 5.804169 4.341031 6.371066 6.410205 37 H 6.875439 4.703481 5.955919 5.380500 7.494788 38 H 3.677341 5.577223 5.089497 5.509246 3.140626 39 H 4.578568 7.200831 3.377344 7.303192 4.142002 40 H 4.608506 8.508621 2.163202 9.947131 5.903384 41 H 5.545267 9.382659 2.145225 9.744563 5.239339 42 H 1.080819 6.883919 4.799568 8.189710 3.146438 43 H 7.554095 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473989 5.779869 8.548412 1.081036 45 H 9.104907 2.747009 11.315088 2.163252 9.557776 46 H 7.242827 4.021114 8.730738 2.146168 6.928780 47 H 10.834986 5.085873 13.139141 3.409993 10.907928 48 H 9.348602 5.891265 11.011171 3.410030 8.717570 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126232 8.077306 7.504468 8.383432 33 H 5.683124 4.819734 6.764282 6.054500 6.927090 34 H 6.965088 6.346864 8.177156 7.655800 8.485123 35 H 6.172732 4.650601 7.109579 5.830333 6.966607 36 H 7.656122 6.331362 8.708010 7.563905 8.671660 37 H 6.517110 5.586022 7.614798 6.830793 7.755653 38 H 6.852661 5.113926 7.689456 6.183325 7.402097 39 H 8.698082 6.868170 9.566556 7.931481 9.229649 40 H 11.132539 10.166396 12.354933 11.488471 12.522100 41 H 11.131425 9.359368 12.045104 10.421788 11.726094 42 H 9.227387 8.454269 10.345838 9.660456 10.545997 43 H 2.935381 4.308817 4.267097 5.311022 5.297216 44 H 9.726287 8.140559 10.438751 8.973584 10.097071 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318474 0.000000 34 H 9.845522 2.588695 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946406 2.506726 4.733744 4.533273 1.776454 37 H 9.063128 2.488744 4.898482 4.857327 1.774752 38 H 8.563018 4.032642 2.547380 3.469929 3.467150 39 H 10.368893 4.279432 4.505827 4.629358 3.472626 40 H 13.870787 4.519250 6.127352 4.671393 6.490544 41 H 12.856727 5.778098 6.575076 6.176300 5.531637 42 H 11.823683 4.719350 3.650928 2.549126 6.701421 43 H 6.632347 5.176369 4.580337 5.216322 5.924738 44 H 11.079105 6.855833 4.775705 5.182992 7.043040 45 H 4.584758 6.848549 5.916264 7.000645 6.630343 46 H 4.602419 5.546946 4.307100 5.827720 3.809068 47 H 2.670549 8.961738 7.668969 9.029385 8.124999 48 H 2.672845 8.031247 6.531331 8.177530 6.058465 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964558 4.810606 0.000000 39 H 3.081170 4.634548 2.417972 0.000000 40 H 5.014510 6.217110 6.009883 4.953523 0.000000 41 H 4.478886 6.250604 4.754095 2.505922 4.300761 42 H 6.201186 7.013105 4.499984 5.239776 4.198415 43 H 6.851318 5.681491 6.554665 8.256400 9.349852 44 H 7.084249 8.241198 3.660989 4.503366 6.693393 45 H 7.965635 6.714208 7.399037 9.219552 11.192505 46 H 5.501228 4.985447 4.180643 5.836432 9.387942 47 H 9.694044 8.522952 8.729786 10.630680 13.272387 48 H 7.810847 7.252998 6.257834 7.893429 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006748 0.000000 43 H 10.425161 7.546609 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588276 9.300130 2.293883 10.228310 0.000000 46 H 8.327659 7.851337 4.769597 7.336170 4.296035 47 H 13.103418 11.190456 4.728488 11.396059 2.463270 48 H 10.347334 10.043499 6.330152 8.910777 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864034 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8834409443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8290800744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3553 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3169 2918. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000098 -0.000000348 2 9 0.000000144 -0.000000048 0.000000122 3 9 -0.000000207 0.000000869 0.000000499 4 8 0.000000091 0.000000383 0.000000151 5 7 0.000000330 0.000000076 0.000000541 6 7 -0.000000070 0.000000060 -0.000000314 7 7 -0.000000049 -0.000000133 0.000000373 8 7 -0.000000045 -0.000000182 0.000000692 9 7 -0.000000063 -0.000000444 -0.000000623 10 6 -0.000000082 0.000000179 0.000000098 11 6 -0.000000068 0.000000010 -0.000000208 12 6 0.000000186 -0.000000146 0.000000276 13 6 -0.000000153 0.000000317 0.000000341 14 6 -0.000000325 0.000000215 -0.000000423 15 6 -0.000000059 -0.000000666 -0.000000310 16 6 -0.000000020 0.000000253 0.000000240 17 6 -0.000000210 0.000000618 0.000000251 18 6 0.000000107 -0.000000317 -0.000000335 19 6 -0.000000058 0.000000413 0.000000310 20 6 -0.000000245 0.000000807 0.000000379 21 6 0.000000516 0.000000201 0.000000973 22 6 0.000000192 -0.000001001 -0.000000567 23 6 -0.000000159 0.000000689 0.000000446 24 6 -0.000000031 -0.000000405 -0.000000490 25 6 0.000000804 0.000000720 0.000001397 26 6 0.000000000 -0.000000720 -0.000000604 27 6 -0.000000049 -0.000000200 -0.000000322 28 6 0.000000071 -0.000000711 -0.000000586 29 6 -0.000000185 -0.000000208 -0.000000449 30 6 -0.000000105 -0.000000464 -0.000000535 31 6 0.000000076 -0.000000381 -0.000000624 32 1 -0.000000096 -0.000000047 -0.000000205 33 1 0.000000228 -0.000000208 0.000000231 34 1 0.000000242 -0.000000258 0.000000256 35 1 -0.000000335 0.000000306 -0.000000384 36 1 -0.000000352 0.000000391 -0.000000339 37 1 -0.000000350 0.000000137 -0.000000614 38 1 0.000000019 0.000000328 0.000000361 39 1 -0.000000250 0.000000693 0.000000266 40 1 0.000000003 0.000000332 0.000000346 41 1 -0.000000309 0.000001032 0.000000443 42 1 0.000000383 -0.000000125 0.000000780 43 1 0.000000216 -0.000000927 -0.000000545 44 1 0.000000255 0.000000445 0.000001095 45 1 0.000000139 -0.000000913 -0.000000673 46 1 -0.000000116 0.000000005 -0.000000283 47 1 0.000000131 -0.000000891 -0.000000737 48 1 -0.000000143 0.000000013 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000068 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.86D-11 DEPred=-9.90D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.19623329D-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= 1.87245822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 0.00000 0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77373 -0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R49 2.64926 0.00000 0.00000 0.00000 0.00000 2.64926 R50 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 -0.00000 0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26870 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.255928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745737 -1.671821 2.621711 2 9 0 -3.554163 -0.958767 1.771969 3 9 0 -6.963783 -0.889622 -1.441929 4 8 0 -0.771345 0.245914 -1.229451 5 7 0 -2.101969 1.983030 0.745697 6 7 0 1.547138 -1.082994 0.259977 7 7 0 -1.827009 2.687794 -0.372886 8 7 0 -3.686374 3.488525 0.624270 9 7 0 8.584637 0.992324 -1.721469 10 6 0 -1.491788 -0.228672 -0.118117 11 6 0 -0.879069 -1.600215 0.290951 12 6 0 -1.349060 0.787614 1.042878 13 6 0 -2.971508 -0.419823 -0.464533 14 6 0 -0.803573 -2.548627 -0.906781 15 6 0 0.480110 -1.430929 0.907701 16 6 0 -3.931948 -0.771249 0.483798 17 6 0 -3.423574 -0.236796 -1.772292 18 6 0 2.643292 -0.980269 1.083772 19 6 0 -5.275575 -0.934683 0.187755 20 6 0 -4.761710 -0.391412 -2.121647 21 6 0 -3.218927 2.462675 1.314805 22 6 0 2.395879 -1.261422 2.404873 23 6 0 -5.668769 -0.737685 -1.129734 24 6 0 3.928009 -0.574165 0.501537 25 6 0 -2.805267 3.579434 -0.398388 26 6 0 5.127246 -0.656788 1.224525 27 6 0 3.959572 -0.086080 -0.813444 28 6 0 6.326043 -0.253790 0.657964 29 6 0 5.153741 0.318146 -1.390283 30 6 0 6.345016 0.238214 -0.655517 31 6 0 7.579642 0.653816 -1.243925 32 1 0 -1.545339 -2.022938 1.050774 33 1 0 -0.293427 1.048739 1.149656 34 1 0 -1.717345 0.385042 1.985320 35 1 0 -0.124130 -2.144606 -1.658511 36 1 0 -1.791735 -2.677206 -1.356485 37 1 0 -0.434534 -3.527915 -0.590874 38 1 0 -0.965734 1.199983 -1.302742 39 1 0 -2.690567 0.027771 -2.526460 40 1 0 -5.988684 -1.203348 0.958388 41 1 0 -5.104450 -0.247469 -3.140510 42 1 0 -3.640794 2.041828 2.216518 43 1 0 3.077527 -1.238499 3.243620 44 1 0 -2.874535 4.321613 -1.181339 45 1 0 5.129670 -1.052006 2.235704 46 1 0 3.029791 -0.028320 -1.369638 47 1 0 7.251799 -0.321684 1.220370 48 1 0 5.173430 0.698157 -2.406800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440682 0.000000 3 F 8.749954 4.686088 0.000000 4 O 4.561874 4.266598 6.299275 0.000000 5 N 4.998679 3.437480 6.055994 2.947769 0.000000 6 N 2.562567 5.322107 8.681569 3.059372 4.790866 7 N 5.881570 4.569559 6.350371 2.794800 1.350379 8 N 7.089608 4.594899 5.846261 4.737954 2.188973 9 N 9.349290 12.781288 15.664393 9.398596 11.012354 10 C 3.820452 2.891168 5.668514 1.406888 2.451554 11 C 2.842106 3.124260 6.366440 2.394038 3.813387 12 C 3.595790 2.905839 6.364943 2.406382 1.443678 13 C 4.991023 2.373160 4.136940 2.422607 2.827447 14 C 3.952139 4.155611 6.402099 2.813292 4.995240 15 C 1.751119 4.152741 7.824660 2.990880 4.283513 16 C 5.221345 1.355458 3.593669 3.736209 3.317147 17 C 6.224927 3.619403 3.615024 2.749909 3.607566 18 C 2.538546 6.235586 9.933945 4.302821 5.604724 19 C 6.536338 2.339567 2.346901 4.867276 4.346967 20 C 7.380438 4.115860 2.357828 4.138262 4.575353 21 C 5.875425 3.468090 5.732488 4.168685 1.342215 22 C 1.714180 5.991258 10.126174 5.050910 5.788780 23 C 7.489449 3.597265 1.340750 4.996216 4.862262 24 C 3.978295 7.599001 11.068319 5.074719 6.554349 25 C 7.021845 5.085918 6.193116 3.992476 2.086161 26 C 4.709569 8.703893 12.383746 6.452151 7.710996 27 C 4.964231 7.993883 10.970887 4.760763 6.591996 28 C 6.083331 9.967772 13.469718 7.361043 8.720232 29 C 6.283833 9.351895 12.177674 5.927709 7.744648 30 C 6.763164 10.262515 13.379633 7.139472 8.738383 31 C 8.188649 11.647217 14.626435 8.360955 9.972913 32 H 2.800028 2.384944 6.071039 3.308502 4.055944 33 H 3.263166 3.879402 7.413987 2.555990 2.075309 34 H 3.271460 2.285879 6.394991 3.353957 2.058681 35 H 4.393233 4.993949 6.957207 2.513476 5.170052 36 H 4.824480 3.980754 5.472918 3.098703 5.121836 37 H 3.893434 4.681413 7.093375 3.842266 5.910776 38 H 5.155358 4.562238 6.353142 0.976425 2.469877 39 H 6.418759 4.493945 4.503130 2.326635 3.857006 40 H 6.952592 2.578492 2.609744 5.840173 5.030387 41 H 8.334066 5.200171 2.598972 4.761446 5.393758 42 H 5.761686 3.034584 5.746293 4.830502 2.129496 43 H 2.451894 6.798774 11.086207 6.084872 6.591286 44 H 7.968111 6.088212 6.629240 4.586616 3.127186 45 H 4.444326 8.696706 12.641319 6.965190 7.982992 46 H 4.883529 7.354173 10.030881 3.813592 5.903822 47 H 6.790837 10.838771 14.473878 8.408010 9.645206 48 H 7.106841 9.817250 12.278597 6.077090 8.032469 6 7 8 9 10 6 N 0.000000 7 N 5.099433 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634644 12.740142 0.000000 10 C 3.179292 2.946702 4.380057 10.275987 0.000000 11 C 2.480918 4.441429 5.821284 10.016627 1.556886 12 C 3.535544 2.417334 3.596274 10.313188 1.549554 13 C 4.624162 3.312939 4.119674 11.709762 1.531703 14 C 3.005868 5.362142 6.863080 10.066803 2.545157 15 C 1.295822 4.891480 6.452980 8.858219 2.527075 16 C 5.492510 4.138799 4.269159 12.831145 2.571201 17 C 5.436372 3.613943 4.437409 12.071058 2.543257 18 C 1.375043 5.963231 7.761825 6.860034 4.371307 19 C 6.824707 5.032819 4.720262 14.123171 3.861224 20 C 6.778789 4.599147 4.873430 13.423853 3.838360 21 C 6.033225 2.199186 1.322011 12.276197 3.504229 22 C 2.313608 6.414440 7.919997 7.772181 4.748264 23 C 7.356619 5.202485 4.986710 14.370200 4.327774 24 C 2.446590 6.672722 8.631300 5.392572 5.466035 25 C 6.412106 1.323881 1.352939 11.754726 4.038000 26 C 3.732182 7.880330 9.758269 4.832391 6.767392 27 C 2.822394 6.432184 8.561853 4.835151 5.497376 28 C 4.866611 8.728563 10.688992 3.509380 7.856298 29 C 4.206440 7.441854 9.605070 3.512157 6.788260 30 C 5.059976 8.535942 10.622201 2.592457 7.869072 31 C 6.455179 9.663377 11.766429 1.163035 9.183522 32 H 3.327502 4.929213 5.928083 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330946 2.162197 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282491 7.045058 9.256723 2.813202 36 H 4.037640 5.454534 6.747539 11.012164 2.760225 37 H 3.260155 6.373503 7.828248 10.151663 3.496611 38 H 3.737459 1.954484 4.043845 9.561801 1.929021 39 H 5.191934 3.529779 4.784930 11.344981 2.702397 40 H 7.569073 5.850881 5.236978 14.979462 4.725561 41 H 7.516983 5.197801 5.490188 13.818171 4.710259 42 H 6.364527 3.226779 2.151805 12.886828 3.901783 43 H 3.356844 7.249094 8.657720 7.743187 5.761916 44 H 7.130101 2.102444 2.147869 11.945229 4.873142 45 H 4.091331 8.317825 10.046679 5.636959 7.075455 46 H 2.442588 5.653255 7.839052 5.658782 4.695862 47 H 5.834818 9.696400 11.598131 3.486759 8.845932 48 H 4.840888 7.556561 9.770858 3.491782 7.107899 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502133 2.878553 3.849549 2.487857 0.000000 16 C 3.169298 3.068214 1.394733 3.857397 4.481197 17 C 3.548294 3.643927 1.395742 3.599733 4.883345 18 C 3.663322 4.366458 5.851267 4.278192 2.216631 19 C 4.447792 4.372078 2.449344 4.878692 5.821726 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798989 2.525109 3.396477 5.990203 5.385978 22 C 3.912638 4.480865 6.144154 4.781259 2.437300 23 C 5.069865 5.070174 2.796202 5.196090 6.514633 24 C 4.919870 5.476764 6.968532 5.316928 3.575894 25 C 5.569039 3.462953 4.003257 6.466712 6.132153 26 C 6.151214 6.637909 8.276405 6.579980 4.721816 27 C 5.188905 5.691296 6.947877 5.362872 4.108237 28 C 7.339018 7.754991 9.366537 7.651544 5.968497 29 C 6.549920 6.958958 8.211046 6.628857 5.493889 30 C 7.514188 7.898430 9.341687 7.676714 6.294983 31 C 8.887423 9.217868 10.634233 8.980400 7.705778 32 H 1.095419 2.817408 2.626803 2.158376 2.115038 33 H 2.845577 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536668 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704178 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710995 3.772950 3.728031 39 H 3.724201 3.888081 2.128570 3.580773 4.896372 40 H 5.168282 5.049473 3.426655 5.672214 6.472994 41 H 5.608805 5.716213 3.426368 5.364925 6.998278 42 H 4.959780 2.864005 3.700771 6.235150 5.545709 43 H 4.950126 5.342572 7.142230 5.831398 3.498589 44 H 6.420091 4.445600 4.796293 7.180839 6.979216 45 H 6.339364 6.839662 8.562711 6.878841 4.850318 46 H 4.528530 5.065601 6.081782 4.610949 3.695193 47 H 8.283083 8.673916 10.361686 8.623982 6.869058 48 H 7.013781 7.379103 8.447621 6.965359 6.127494 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605864 6.746607 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414270 4.105995 6.802415 4.128206 4.726013 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370899 2.388446 8.605162 1.388952 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102868 7.257719 5.179115 4.750253 26 C 9.090148 9.070492 2.508880 10.458050 10.443120 27 C 8.026730 7.446674 2.476205 9.327941 8.824137 28 C 10.272511 10.047958 3.777795 11.631090 11.431686 29 C 9.340702 8.603733 3.756219 10.622167 9.967675 30 C 10.389084 9.843687 4.267621 11.710036 11.220755 31 C 11.727427 11.051837 5.697012 13.031870 12.416596 32 H 2.753923 3.832463 4.316582 3.980423 4.803247 33 H 4.122446 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579855 3.813006 4.066254 5.604462 4.979491 36 H 3.405852 2.965028 5.338906 4.190251 3.825059 37 H 4.581051 4.600171 4.332200 5.546782 5.559260 38 H 3.984459 2.885444 4.844999 5.035188 4.196734 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635768 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316699 4.598904 7.064412 3.955756 5.098704 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629229 7.980419 5.938692 5.163159 45 H 9.233684 9.480853 2.741198 10.605517 10.828771 46 H 7.242443 6.469274 2.659850 8.498592 7.836124 47 H 11.216989 11.087236 4.657331 12.584799 12.469897 48 H 9.665539 8.670941 4.626316 10.889426 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713788 8.820788 0.000000 24 C 7.807848 2.538195 9.735806 0.000000 25 C 2.086456 7.638330 5.231828 7.962365 0.000000 26 C 8.910545 3.036309 11.050024 1.402751 9.138063 27 C 7.909264 3.766182 9.655547 1.402996 7.705279 28 C 9.945707 4.417375 12.136949 2.424392 9.959433 29 C 9.056384 4.950157 10.877012 2.424381 8.658272 30 C 10.014959 5.216377 12.062682 2.800118 9.744616 31 C 11.244028 6.622180 13.321775 4.229539 10.822223 32 H 4.794928 4.236353 4.838302 5.688421 5.922336 33 H 3.253466 3.760955 6.105836 4.568850 3.887184 34 H 2.649698 4.450335 5.155369 5.915379 4.131559 35 H 6.296461 4.862258 5.744741 4.853032 6.445234 36 H 5.965823 5.804169 4.341031 6.371067 6.410206 37 H 6.875436 4.703481 5.955919 5.380500 7.494787 38 H 3.677340 5.577219 5.089502 5.509241 3.140625 39 H 4.578563 7.200834 3.377343 7.303194 4.141999 40 H 4.608504 8.508618 2.163202 9.947129 5.903387 41 H 5.545261 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883920 4.799560 8.189710 3.146438 43 H 7.554095 1.081048 9.791565 2.946808 8.431131 44 H 3.131292 8.473987 5.779870 8.548409 1.081036 45 H 9.104950 2.747014 11.315090 2.163251 9.557819 46 H 7.242773 4.021109 8.730732 2.146168 6.928717 47 H 10.835021 5.085874 13.139145 3.409993 10.907964 48 H 9.348558 5.891260 11.011168 3.410030 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429423 32 H 6.813218 6.126236 8.077303 7.504472 8.383432 33 H 5.683144 4.819707 6.764298 6.054477 6.927086 34 H 6.965102 6.346844 8.177168 7.655782 8.485120 35 H 6.172719 4.650623 7.109569 5.830353 6.966612 36 H 7.656109 6.331380 8.708001 7.563922 8.671664 37 H 6.517089 5.586049 7.614782 6.830817 7.755657 38 H 6.852670 5.113904 7.689463 6.183306 7.402092 39 H 8.698087 6.868169 9.566562 7.931481 9.229652 40 H 11.132540 10.166389 12.354934 11.488465 12.522098 41 H 11.131428 9.359369 12.045108 10.421789 11.726097 42 H 9.227410 8.454243 10.345858 9.660431 10.545995 43 H 2.935384 4.308809 4.267098 5.311014 5.297211 44 H 9.726312 8.140523 10.438773 8.973551 10.097066 45 H 1.085673 3.405795 2.134882 3.876297 3.391297 46 H 3.394698 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318473 0.000000 34 H 9.845519 2.588692 1.779431 0.000000 35 H 8.206775 3.061839 4.255810 4.713274 0.000000 36 H 9.946411 2.506726 4.733745 4.533272 1.776454 37 H 9.063133 2.488745 4.898481 4.857325 1.774752 38 H 8.563014 4.032642 2.547376 3.469928 3.467152 39 H 10.368897 4.279434 4.505828 4.629359 3.472630 40 H 13.870786 4.519245 6.127351 4.671392 6.490540 41 H 12.856731 5.778099 6.575076 6.176300 5.531639 42 H 11.823680 4.719344 3.650929 2.549127 6.701418 43 H 6.632342 5.176370 4.580336 5.216321 5.924738 44 H 11.079100 6.855830 4.775704 5.182992 7.043039 45 H 4.584758 6.848540 5.916300 7.000672 6.630317 46 H 4.602419 5.546954 4.307049 5.827685 3.809111 47 H 2.670549 8.961733 7.668995 9.029405 8.124982 48 H 2.672845 8.031254 6.531295 8.177503 6.058497 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964563 4.810608 0.000000 39 H 3.081175 4.634553 2.417978 0.000000 40 H 5.014506 6.217105 6.009886 4.953523 0.000000 41 H 4.478889 6.250607 4.754101 2.505922 4.300761 42 H 6.201181 7.013101 4.499982 5.239770 4.198409 43 H 6.851318 5.681491 6.554660 8.256402 9.349850 44 H 7.084250 8.241197 3.660988 4.503362 6.693395 45 H 7.965610 6.714167 7.399054 9.219557 11.192507 46 H 5.501262 4.985497 4.180600 5.836427 9.387932 47 H 9.694028 8.522925 8.729800 10.630687 13.272390 48 H 7.810875 7.253037 6.257804 7.893427 11.812409 41 42 43 44 45 41 H 0.000000 42 H 6.006740 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448613 4.162932 9.269420 0.000000 45 H 11.588277 9.300172 2.293897 10.228355 0.000000 46 H 8.327658 7.851288 4.769587 7.336104 4.296035 47 H 13.103422 11.190490 4.728492 11.396097 2.463271 48 H 10.347336 10.043459 6.330142 8.910720 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864039 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8841488303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8297878883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2319 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2381 717. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000001224 -0.000000412 2 9 0.000000030 -0.000000030 0.000000237 3 9 -0.000000188 0.000000876 0.000000515 4 8 -0.000000303 0.000000160 0.000000105 5 7 0.000000179 -0.000000081 0.000000662 6 7 0.000000025 -0.000000518 -0.000000342 7 7 0.000000536 0.000000689 0.000001115 8 7 0.000000929 0.000000696 0.000001410 9 7 -0.000000049 -0.000000403 -0.000000599 10 6 0.000000073 0.000000078 0.000000127 11 6 -0.000000173 0.000000048 -0.000000211 12 6 0.000000175 -0.000000015 0.000000305 13 6 0.000000046 0.000000368 0.000000025 14 6 -0.000000244 0.000000237 -0.000000373 15 6 -0.000000009 0.000000330 -0.000000288 16 6 -0.000000027 0.000000221 0.000000228 17 6 -0.000000135 0.000000633 0.000000355 18 6 -0.000000047 -0.000000630 -0.000000576 19 6 -0.000000031 0.000000414 0.000000380 20 6 -0.000000204 0.000000807 0.000000412 21 6 0.000000161 -0.000000190 0.000000513 22 6 0.000000056 -0.000000221 -0.000000362 23 6 -0.000000170 0.000000706 0.000000340 24 6 0.000000016 -0.000000509 -0.000000458 25 6 -0.000000427 -0.000000199 0.000000413 26 6 0.000000115 -0.000000660 -0.000000607 27 6 -0.000000108 -0.000000230 -0.000000418 28 6 0.000000039 -0.000000689 -0.000000632 29 6 -0.000000050 -0.000000187 -0.000000383 30 6 0.000000009 -0.000000416 -0.000000532 31 6 -0.000000124 -0.000000516 -0.000000593 32 1 -0.000000017 -0.000000111 -0.000000258 33 1 0.000000197 -0.000000209 0.000000252 34 1 0.000000220 -0.000000220 0.000000241 35 1 -0.000000332 0.000000323 -0.000000383 36 1 -0.000000350 0.000000420 -0.000000307 37 1 -0.000000359 0.000000140 -0.000000616 38 1 -0.000000049 0.000000308 0.000000291 39 1 -0.000000187 0.000000718 0.000000280 40 1 -0.000000014 0.000000325 0.000000353 41 1 -0.000000310 0.000001029 0.000000455 42 1 0.000000409 -0.000000113 0.000000725 43 1 0.000000199 -0.000000858 -0.000000474 44 1 0.000000314 0.000000474 0.000001128 45 1 0.000000132 -0.000000851 -0.000000678 46 1 -0.000000109 -0.000000037 -0.000000267 47 1 0.000000082 -0.000000861 -0.000000747 48 1 -0.000000159 -0.000000021 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000088 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 1.32D-11 DEPred=-2.26D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.98008552D-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= 1.87245825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 0.00000 0.00000 -0.00000 -0.00000 3.23933 R3 2.56144 0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 -0.00000 0.00000 -0.00000 -0.00000 2.53365 R5 2.65863 -0.00000 0.00000 -0.00000 -0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 0.00000 0.00000 0.00000 0.00000 2.55185 R8 2.72816 0.00000 0.00000 0.00000 0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 -0.00000 -0.00000 2.44875 R11 2.59846 -0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 0.00000 0.00000 0.00000 0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R15 2.19782 0.00000 0.00000 0.00000 0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 0.00000 0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 0.00000 0.00000 0.00000 0.00000 2.83862 R21 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 -0.00000 2.61827 R30 2.62975 -0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R32 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R33 2.77372 0.00000 0.00000 0.00000 0.00000 2.77372 R34 2.62474 0.00000 0.00000 0.00000 0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 -0.00000 0.00000 -0.00000 -0.00000 2.62295 R37 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R41 2.65128 -0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R43 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R44 2.05162 -0.00000 0.00000 -0.00000 -0.00000 2.05162 R45 2.61997 0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R47 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 0.00000 0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 -0.00000 0.00000 -0.00000 -0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A4 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A5 2.26870 0.00000 0.00000 0.00000 0.00000 2.26871 A6 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A9 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 A10 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A19 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A20 1.88498 -0.00000 0.00000 -0.00000 -0.00000 1.88498 A21 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A22 1.90294 -0.00000 0.00000 0.00000 0.00000 1.90294 A23 1.88376 -0.00000 0.00000 -0.00000 -0.00000 1.88376 A24 1.89541 -0.00000 0.00000 0.00000 0.00000 1.89541 A25 1.95499 -0.00000 0.00000 -0.00000 -0.00000 1.95499 A26 1.90763 0.00000 0.00000 -0.00000 -0.00000 1.90763 A27 2.14470 0.00000 0.00000 0.00000 0.00000 2.14470 A28 2.10417 -0.00000 0.00000 -0.00000 -0.00000 2.10417 A29 2.03430 0.00000 0.00000 0.00000 0.00000 2.03430 A30 1.91845 -0.00000 0.00000 0.00000 0.00000 1.91845 A31 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A32 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A35 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A36 1.98372 0.00000 0.00000 -0.00000 -0.00000 1.98372 A37 2.12191 -0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 -0.00000 0.00000 0.00000 0.00000 2.17742 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04545 -0.00000 0.00000 -0.00000 -0.00000 2.04545 A41 2.15584 -0.00000 0.00000 -0.00000 -0.00000 2.15584 A42 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A43 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 A44 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A45 2.00145 0.00000 0.00000 -0.00000 -0.00000 2.00145 A46 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 A47 2.20929 -0.00000 0.00000 0.00000 0.00000 2.20929 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11226 0.00000 0.00000 0.00000 0.00000 2.11226 A50 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A51 2.06770 0.00000 0.00000 -0.00000 -0.00000 2.06770 A52 2.12347 0.00000 0.00000 0.00000 0.00000 2.12347 A53 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A54 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A55 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A56 2.21419 -0.00000 0.00000 -0.00000 -0.00000 2.21419 A57 1.92215 -0.00000 0.00000 0.00000 0.00000 1.92215 A58 2.11055 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08935 A78 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A79 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A80 2.08908 0.00000 0.00000 -0.00000 -0.00000 2.08908 A81 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A82 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A83 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A84 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 A85 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D1 0.00528 0.00000 0.00000 0.00002 0.00002 0.00529 D2 -3.11969 0.00000 0.00000 0.00001 0.00001 -3.11968 D3 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D4 3.12467 -0.00000 0.00000 -0.00000 -0.00000 3.12467 D5 -2.84074 -0.00000 0.00000 -0.00000 -0.00000 -2.84074 D6 -0.75672 -0.00000 0.00000 -0.00000 -0.00000 -0.75672 D7 1.35658 -0.00000 0.00000 -0.00000 -0.00000 1.35658 D8 3.00337 -0.00000 0.00000 -0.00000 -0.00000 3.00336 D9 0.01533 -0.00000 0.00000 -0.00001 -0.00001 0.01532 D10 -1.01759 -0.00000 0.00000 -0.00000 -0.00000 -1.01759 D11 1.05831 0.00000 0.00000 -0.00000 -0.00000 1.05831 D12 3.12871 -0.00000 0.00000 -0.00000 -0.00000 3.12871 D13 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 D14 -2.27255 0.00000 0.00000 0.00000 0.00000 -2.27255 D15 -0.20216 -0.00000 0.00000 0.00000 0.00000 -0.20216 D16 -0.02281 -0.00000 0.00000 -0.00000 -0.00000 -0.02281 D17 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D18 -2.99024 -0.00000 0.00000 -0.00001 -0.00001 -2.99024 D19 0.15695 0.00000 0.00000 -0.00000 -0.00000 0.15695 D20 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00408 D21 3.12028 -0.00000 0.00000 -0.00000 -0.00000 3.12028 D22 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D23 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D24 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D25 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D26 0.01912 0.00000 0.00000 0.00001 0.00001 0.01913 D27 -3.12836 0.00000 0.00000 0.00000 0.00000 -3.12836 D28 -0.00967 -0.00000 0.00000 -0.00002 -0.00002 -0.00968 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 -0.91270 0.00000 0.00000 0.00000 0.00000 -0.91270 D31 1.24069 0.00000 0.00000 0.00000 0.00000 1.24070 D32 -2.99198 0.00000 0.00000 0.00000 0.00000 -2.99197 D33 -2.98232 -0.00000 0.00000 0.00000 0.00000 -2.98231 D34 -0.82892 -0.00000 0.00000 0.00000 0.00000 -0.82892 D35 1.22159 -0.00000 0.00000 0.00000 0.00000 1.22159 D36 1.19235 -0.00000 0.00000 0.00000 0.00000 1.19235 D37 -2.93744 -0.00000 0.00000 -0.00000 -0.00000 -2.93744 D38 -0.88692 -0.00000 0.00000 0.00000 0.00000 -0.88692 D39 1.24457 -0.00000 0.00000 -0.00000 -0.00000 1.24457 D40 -0.83595 -0.00000 0.00000 -0.00000 -0.00000 -0.83596 D41 -2.94446 -0.00000 0.00000 -0.00000 -0.00000 -2.94447 D42 -2.98212 -0.00000 0.00000 -0.00000 -0.00000 -2.98212 D43 1.22054 -0.00000 0.00000 -0.00000 -0.00000 1.22054 D44 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88797 D45 -0.88037 0.00000 0.00000 0.00000 0.00000 -0.88036 D46 -2.96089 0.00000 0.00000 -0.00000 -0.00000 -2.96089 D47 1.21379 0.00000 0.00000 -0.00000 -0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 -0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 0.00000 0.00000 1.11662 D55 -0.98062 0.00000 0.00000 0.00000 0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 0.00000 0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 0.00000 0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D59 1.04325 -0.00000 0.00000 0.00000 0.00000 1.04325 D60 -3.11975 0.00000 0.00000 0.00000 0.00000 -3.11974 D61 1.06620 0.00000 0.00000 0.00000 0.00000 1.06620 D62 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D63 1.88756 0.00000 0.00000 0.00001 0.00001 1.88757 D64 -1.23549 -0.00000 0.00000 -0.00000 -0.00000 -1.23550 D65 -2.23422 0.00000 0.00000 0.00001 0.00001 -2.23421 D66 0.92591 -0.00000 0.00000 -0.00000 -0.00000 0.92591 D67 -0.14628 0.00000 0.00000 0.00001 0.00001 -0.14627 D68 3.01386 -0.00000 0.00000 -0.00000 -0.00000 3.01385 D69 -0.00313 0.00000 0.00000 -0.00000 -0.00000 -0.00313 D70 3.13009 -0.00000 0.00000 -0.00000 -0.00000 3.13009 D71 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D72 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D73 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13257 D74 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D75 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D76 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D78 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D79 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D80 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D81 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D82 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13545 0.00000 0.00000 0.00000 0.00000 3.13545 D84 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D85 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D86 -3.12450 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D87 3.12843 0.00000 0.00000 0.00001 0.00001 3.12844 D88 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D89 -2.95720 -0.00000 0.00000 -0.00005 -0.00005 -2.95724 D90 0.18738 -0.00000 0.00000 -0.00004 -0.00004 0.18734 D91 0.20198 -0.00000 0.00000 -0.00005 -0.00005 0.20193 D92 -2.93662 -0.00000 0.00000 -0.00004 -0.00004 -2.93667 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D97 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D98 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D99 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D100 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D101 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D102 0.02673 -0.00000 0.00000 -0.00001 -0.00001 0.02672 D103 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D104 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D105 3.13095 -0.00000 0.00000 0.00000 0.00000 3.13095 D106 -0.00749 -0.00000 0.00000 0.00000 0.00000 -0.00749 D107 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D108 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13701 D109 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01191 0.00000 0.00000 0.00000 0.00000 -0.01191 D113 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D114 -3.13815 -0.00000 0.00000 -0.00000 -0.00000 -3.13815 D115 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D117 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D118 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D120 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D123 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D124 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.339867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745741 -1.671849 2.621703 2 9 0 -3.554168 -0.958770 1.771967 3 9 0 -6.963782 -0.889614 -1.441936 4 8 0 -0.771349 0.245918 -1.229450 5 7 0 -2.101969 1.983028 0.745707 6 7 0 1.547139 -1.082997 0.259974 7 7 0 -1.827009 2.687799 -0.372871 8 7 0 -3.686369 3.488531 0.624293 9 7 0 8.584636 0.992323 -1.721473 10 6 0 -1.491789 -0.228671 -0.118116 11 6 0 -0.879068 -1.600216 0.290945 12 6 0 -1.349061 0.787611 1.042883 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803571 -2.548621 -0.906792 15 6 0 0.480110 -1.430933 0.907696 16 6 0 -3.931951 -0.771249 0.483796 17 6 0 -3.423572 -0.236790 -1.772292 18 6 0 2.643293 -0.980274 1.083770 19 6 0 -5.275577 -0.934681 0.187751 20 6 0 -4.761708 -0.391404 -2.121650 21 6 0 -3.218925 2.462674 1.314820 22 6 0 2.395878 -1.261432 2.404870 23 6 0 -5.668769 -0.737679 -1.129739 24 6 0 3.928009 -0.574167 0.501536 25 6 0 -2.805270 3.579436 -0.398372 26 6 0 5.127240 -0.656740 1.224542 27 6 0 3.959580 -0.086130 -0.813462 28 6 0 6.326036 -0.253743 0.657980 29 6 0 5.153748 0.318096 -1.390303 30 6 0 6.345016 0.238212 -0.655521 31 6 0 7.579641 0.653813 -1.243930 32 1 0 -1.545338 -2.022944 1.050766 33 1 0 -0.293428 1.048735 1.149662 34 1 0 -1.717347 0.385035 1.985323 35 1 0 -0.124129 -2.144596 -1.658519 36 1 0 -1.791734 -2.677198 -1.356497 37 1 0 -0.434534 -3.527911 -0.590889 38 1 0 -0.965740 1.199987 -1.302739 39 1 0 -2.690564 0.027778 -2.526458 40 1 0 -5.988687 -1.203347 0.958382 41 1 0 -5.104446 -0.247458 -3.140513 42 1 0 -3.640790 2.041825 2.216533 43 1 0 3.077525 -1.238515 3.243618 44 1 0 -2.874536 4.321619 -1.181319 45 1 0 5.129659 -1.051916 2.235737 46 1 0 3.029803 -0.028406 -1.369668 47 1 0 7.251786 -0.321598 1.220399 48 1 0 5.173442 0.698070 -2.406834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440692 0.000000 3 F 8.749959 4.686088 0.000000 4 O 4.561882 4.266599 6.299271 0.000000 5 N 4.998693 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322114 8.681571 3.059377 4.790871 7 N 5.881584 4.569559 6.350371 2.794804 1.350379 8 N 7.089623 4.594901 5.846272 4.737958 2.188973 9 N 9.349292 12.781293 15.664390 9.398598 11.012357 10 C 3.820459 2.891170 5.668514 1.406888 2.451555 11 C 2.842106 3.124266 6.366441 2.394038 3.813389 12 C 3.595804 2.905840 6.364943 2.406383 1.443678 13 C 4.991028 2.373160 4.136940 2.422604 2.827449 14 C 3.952135 4.155618 6.402100 2.813289 4.995241 15 C 1.751119 4.152747 7.824662 2.990882 4.283516 16 C 5.221352 1.355458 3.593669 3.736208 3.317148 17 C 6.224930 3.619404 3.615024 2.749904 3.607568 18 C 2.538546 6.235592 9.933947 4.302826 5.604726 19 C 6.536345 2.339566 2.346901 4.867273 4.346968 20 C 7.380441 4.115860 2.357828 4.138257 4.575355 21 C 5.875440 3.468090 5.732494 4.168687 1.342215 22 C 1.714180 5.991263 10.126175 5.050912 5.788780 23 C 7.489454 3.597265 1.340750 4.996211 4.862263 24 C 3.978296 7.599006 11.068320 5.074723 6.554350 25 C 7.021860 5.085915 6.193114 3.992477 2.086161 26 C 4.709569 8.703892 12.383745 6.452148 7.710974 27 C 4.964234 7.993895 10.970889 4.760776 6.592026 28 C 6.083332 9.967772 13.469716 7.361041 8.720213 29 C 6.283836 9.351906 12.177675 5.927719 7.744674 30 C 6.763166 10.262520 13.379632 7.139475 8.738386 31 C 8.188651 11.647222 14.626433 8.360958 9.972916 32 H 2.800027 2.384953 6.071041 3.308501 4.055948 33 H 3.263181 3.879403 7.413987 2.555993 2.075309 34 H 3.271475 2.285879 6.394992 3.353958 2.058680 35 H 4.393229 4.993955 6.957208 2.513474 5.170052 36 H 4.824477 3.980761 5.472919 3.098698 5.121837 37 H 3.893426 4.681421 7.093376 3.842264 5.910777 38 H 5.155370 4.562237 6.353135 0.976425 2.469879 39 H 6.418760 4.493945 4.503131 2.326629 3.857008 40 H 6.952600 2.578492 2.609744 5.840171 5.030387 41 H 8.334069 5.200172 2.598972 4.761440 5.393760 42 H 5.761700 3.034585 5.746303 4.830505 2.129496 43 H 2.451893 6.798778 11.086208 6.084876 6.591287 44 H 7.968126 6.088210 6.629238 4.586617 3.127187 45 H 4.444325 8.696702 12.641319 6.965184 7.982952 46 H 4.883532 7.354191 10.030885 3.813616 5.903878 47 H 6.790836 10.838767 14.473875 8.408004 9.645174 48 H 7.106844 9.817264 12.278598 6.077105 8.032512 6 7 8 9 10 6 N 0.000000 7 N 5.099438 0.000000 8 N 6.958535 2.256707 0.000000 9 N 7.599964 10.634647 12.740142 0.000000 10 C 3.179294 2.946705 4.380062 10.275988 0.000000 11 C 2.480919 4.441432 5.821289 10.016625 1.556886 12 C 3.535548 2.417335 3.596275 10.313191 1.549554 13 C 4.624163 3.312942 4.119683 11.709762 1.531702 14 C 3.005867 5.362144 6.863086 10.066798 2.545156 15 C 1.295822 4.891483 6.452984 8.858219 2.527076 16 C 5.492514 4.138800 4.269166 12.831147 2.571201 17 C 5.436372 3.613947 4.437421 12.071054 2.543256 18 C 1.375043 5.963234 7.761827 6.860035 4.371309 19 C 6.824711 5.032820 4.720271 14.123172 3.861225 20 C 6.778789 4.599149 4.873444 13.423849 3.838359 21 C 6.033229 2.199185 1.322011 12.276199 3.504232 22 C 2.313607 6.414441 7.919996 7.772184 4.748264 23 C 7.356621 5.202486 4.986721 14.370198 4.327774 24 C 2.446590 6.672724 8.631300 5.392572 5.466036 25 C 6.412111 1.323882 1.352939 11.754731 4.038002 26 C 3.732185 7.880307 9.758241 4.832391 6.767386 27 C 2.822389 6.432217 8.561885 4.835151 5.497386 28 C 4.866613 8.728543 10.688966 3.509380 7.856293 29 C 4.206436 7.441883 9.605099 3.512157 6.788268 30 C 5.059975 8.535945 10.622202 2.592457 7.869073 31 C 6.455178 9.663380 11.766429 1.163035 9.183523 32 H 3.327501 4.929217 5.928090 10.926734 2.142094 33 H 2.953560 2.712289 4.211967 9.330949 2.162198 34 H 3.973515 3.297852 3.919329 10.965399 2.202718 35 H 2.756944 5.282493 7.045063 9.256717 2.813202 36 H 4.037639 5.454535 6.747547 11.012159 2.760224 37 H 3.260153 6.373505 7.828254 10.151658 3.496611 38 H 3.737465 1.954488 4.043849 9.561806 1.929021 39 H 5.191932 3.529783 4.784942 11.344976 2.702395 40 H 7.569078 5.850881 5.236984 14.979464 4.725561 41 H 7.516982 5.197804 5.490203 13.818165 4.710258 42 H 6.364530 3.226778 2.151805 12.886830 3.901787 43 H 3.356844 7.249096 8.657719 7.743193 5.761916 44 H 7.130106 2.102444 2.147869 11.945234 4.873144 45 H 4.091339 8.317784 10.046629 5.636957 7.075446 46 H 2.442578 5.653317 7.839113 5.658782 4.695880 47 H 5.834822 9.696365 11.598089 3.486759 8.845924 48 H 4.840882 7.556609 9.770909 3.491783 7.107910 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902465 3.070396 0.000000 15 C 1.502134 2.878556 3.849550 2.487857 0.000000 16 C 3.169301 3.068215 1.394733 3.857401 4.481200 17 C 3.548292 3.643927 1.395742 3.599730 4.883344 18 C 3.663322 4.366460 5.851268 4.278191 2.216631 19 C 4.447795 4.372079 2.449344 4.878695 5.821729 20 C 4.728290 4.801094 2.439602 4.668652 6.142818 21 C 4.798993 2.525110 3.396483 5.990206 5.385981 22 C 3.912637 4.480866 6.144154 4.781259 2.437299 23 C 5.069866 5.070175 2.796202 5.196091 6.514634 24 C 4.919869 5.476766 6.968533 5.316926 3.575894 25 C 5.569040 3.462954 4.003258 6.466713 6.132156 26 C 6.151218 6.637893 8.276402 6.579994 4.721819 27 C 5.188900 5.691318 6.947883 5.362852 4.108234 28 C 7.339021 7.754978 9.366533 7.651554 5.968499 29 C 6.549915 6.958977 8.211051 6.628839 5.493887 30 C 7.514187 7.898432 9.341687 7.676710 6.294983 31 C 8.887421 9.217870 10.634233 8.980395 7.705777 32 H 1.095419 2.817411 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454621 4.174952 2.608767 34 H 2.741323 1.088989 2.867492 4.219674 3.047596 35 H 2.160253 4.170836 3.536668 1.090859 2.731278 36 H 2.169542 4.237674 2.698743 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412246 2.710992 3.772947 3.728035 39 H 3.724197 3.888080 2.128570 3.580767 4.896369 40 H 5.168286 5.049474 3.426655 5.672218 6.472998 41 H 5.608803 5.716213 3.426368 5.364922 6.998277 42 H 4.959784 2.864006 3.700778 6.235155 5.545712 43 H 4.950125 5.342573 7.142230 5.831397 3.498588 44 H 6.420092 4.445600 4.796295 7.180840 6.979219 45 H 6.339373 6.839633 8.562705 6.878869 4.850325 46 H 4.528521 5.065643 6.081794 4.610911 3.695187 47 H 8.283088 8.673894 10.361679 8.623999 6.869061 48 H 7.013773 7.379133 8.447629 6.965330 6.127489 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605868 6.746607 0.000000 19 C 1.385527 2.785452 7.969532 0.000000 20 C 2.760639 1.391605 8.090458 2.427455 0.000000 21 C 3.414273 4.106002 6.802417 4.128210 4.726020 22 C 6.631156 7.236337 1.373161 7.992097 8.513364 23 C 2.370899 2.388446 8.605164 1.388952 1.388003 24 C 7.862450 7.702588 1.467792 9.215988 9.078859 25 C 4.579966 4.102870 7.257722 5.179113 4.750254 26 C 9.090145 9.070488 2.508881 10.458049 10.443117 27 C 8.026738 7.446676 2.476205 9.327947 8.824138 28 C 10.272509 10.047953 3.777796 11.631089 11.431682 29 C 9.340709 8.603734 3.756219 10.622172 9.967674 30 C 10.389086 9.843684 4.267622 11.710037 11.220752 31 C 11.727429 11.051834 5.697013 13.031871 12.416593 32 H 2.753927 3.832462 4.316582 3.980427 4.803247 33 H 4.122447 4.470816 3.570091 5.448030 5.721976 34 H 2.914798 4.173433 4.657472 4.199276 5.170901 35 H 4.579859 3.813003 4.066253 5.604465 4.979489 36 H 3.405855 2.965024 5.338906 4.190254 3.825056 37 H 4.581055 4.600167 4.332200 5.546786 5.559257 38 H 3.984455 2.885437 4.845005 5.035183 4.196727 39 H 3.352777 1.084464 6.519198 3.869825 2.151562 40 H 2.154554 3.869190 8.635772 1.083780 3.413403 41 H 3.845090 2.167367 8.854888 3.402778 1.084561 42 H 3.316705 4.598912 7.064413 3.955764 5.098714 43 H 7.547696 8.272066 2.218151 8.899717 9.537152 44 H 5.461505 4.629232 7.980422 5.938690 5.163161 45 H 9.233680 9.480848 2.741200 10.605515 10.828769 46 H 7.242456 6.469280 2.659850 8.498602 7.836127 47 H 11.216985 11.087230 4.657331 12.584795 12.469892 48 H 9.665548 8.670943 4.626316 10.889433 9.998774 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713795 8.820789 0.000000 24 C 7.807849 2.538196 9.735807 0.000000 25 C 2.086456 7.638332 5.231826 7.962368 0.000000 26 C 8.910520 3.036307 11.050022 1.402751 9.138038 27 C 7.909294 3.766186 9.655550 1.402996 7.705314 28 C 9.945685 4.417375 12.136947 2.424393 9.959412 29 C 9.056410 4.950161 10.877013 2.424381 8.658304 30 C 10.014961 5.216379 12.062681 2.800119 9.744621 31 C 11.244030 6.622183 13.321774 4.229540 10.822228 32 H 4.794934 4.236353 4.838305 5.688421 5.922339 33 H 3.253465 3.760956 6.105836 4.568852 3.887185 34 H 2.649698 4.450337 5.155369 5.915381 4.131559 35 H 6.296463 4.862257 5.744742 4.853030 6.445234 36 H 5.965827 5.804169 4.341031 6.371066 6.410205 37 H 6.875440 4.703481 5.955919 5.380499 7.494788 38 H 3.677342 5.577224 5.089495 5.509247 3.140626 39 H 4.578570 7.200831 3.377344 7.303191 4.142002 40 H 4.608507 8.508622 2.163202 9.947132 5.903384 41 H 5.545268 9.382659 2.145225 9.744563 5.239339 42 H 1.080819 6.883919 4.799570 8.189710 3.146438 43 H 7.554095 1.081048 9.791565 2.946811 8.431134 44 H 3.131292 8.473989 5.779869 8.548412 1.081036 45 H 9.104905 2.747009 11.315088 2.163252 9.557775 46 H 7.242829 4.021114 8.730738 2.146168 6.928782 47 H 10.834985 5.085873 13.139141 3.409993 10.907927 48 H 9.348603 5.891265 11.011171 3.410030 8.717570 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126231 8.077306 7.504468 8.383432 33 H 5.683123 4.819735 6.764281 6.054501 6.927090 34 H 6.965088 6.346865 8.177156 7.655800 8.485123 35 H 6.172732 4.650600 7.109579 5.830332 6.966607 36 H 7.656122 6.331361 8.708010 7.563904 8.671660 37 H 6.517111 5.586021 7.614798 6.830792 7.755653 38 H 6.852662 5.113928 7.689456 6.183327 7.402098 39 H 8.698081 6.868169 9.566555 7.931480 9.229648 40 H 11.132540 10.166396 12.354934 11.488471 12.522101 41 H 11.131424 9.359367 12.045103 10.421786 11.726093 42 H 9.227386 8.454270 10.345837 9.660456 10.545996 43 H 2.935381 4.308817 4.267098 5.311022 5.297216 44 H 9.726286 8.140560 10.438750 8.973585 10.097070 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782428 0.000000 33 H 8.238353 3.318475 0.000000 34 H 9.845522 2.588696 1.779431 0.000000 35 H 8.206769 3.061839 4.255809 4.713275 0.000000 36 H 9.946405 2.506726 4.733744 4.533273 1.776454 37 H 9.063128 2.488744 4.898482 4.857327 1.774752 38 H 8.563019 4.032642 2.547381 3.469930 3.467149 39 H 10.368892 4.279432 4.505827 4.629358 3.472625 40 H 13.870788 4.519251 6.127352 4.671393 6.490544 41 H 12.856725 5.778098 6.575076 6.176300 5.531636 42 H 11.823682 4.719351 3.650928 2.549126 6.701422 43 H 6.632348 5.176369 4.580337 5.216322 5.924738 44 H 11.079104 6.855834 4.775706 5.182992 7.043039 45 H 4.584758 6.848550 5.916263 7.000645 6.630344 46 H 4.602419 5.546945 4.307102 5.827721 3.809066 47 H 2.670549 8.961738 7.668968 9.029385 8.124999 48 H 2.672845 8.031246 6.531332 8.177531 6.058463 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964557 4.810606 0.000000 39 H 3.081169 4.634547 2.417970 0.000000 40 H 5.014511 6.217111 6.009882 4.953523 0.000000 41 H 4.478885 6.250603 4.754093 2.505922 4.300761 42 H 6.201187 7.013106 4.499984 5.239778 4.198416 43 H 6.851318 5.681491 6.554666 8.256399 9.349853 44 H 7.084249 8.241198 3.660989 4.503367 6.693392 45 H 7.965636 6.714209 7.399038 9.219552 11.192506 46 H 5.501226 4.985445 4.180645 5.836431 9.387943 47 H 9.694045 8.522953 8.729787 10.630679 13.272388 48 H 7.810846 7.252997 6.257835 7.893427 11.812417 41 42 43 44 45 41 H 0.000000 42 H 6.006750 0.000000 43 H 10.425161 7.546608 0.000000 44 H 5.448615 4.162932 9.269423 0.000000 45 H 11.588275 9.300128 2.293882 10.228309 0.000000 46 H 8.327658 7.851338 4.769597 7.336172 4.296035 47 H 13.103417 11.190455 4.728489 11.396057 2.463270 48 H 10.347333 10.043500 6.330153 8.910778 4.961636 46 47 48 46 H 0.000000 47 H 4.961809 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864032 0.0632082 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8832665847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8289057303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-47020.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1349 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 809 242. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 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 -0.000000087 0.000000237 -0.000000291 2 9 0.000000172 -0.000000046 0.000000056 3 9 -0.000000213 0.000000865 0.000000494 4 8 0.000000214 0.000000436 0.000000149 5 7 0.000000358 0.000000134 0.000000548 6 7 -0.000000105 0.000000250 -0.000000267 7 7 -0.000000198 -0.000000370 0.000000069 8 7 -0.000000277 -0.000000514 0.000000467 9 7 -0.000000053 -0.000000460 -0.000000642 10 6 -0.000000089 0.000000200 0.000000101 11 6 -0.000000043 0.000000008 -0.000000199 12 6 0.000000234 -0.000000208 0.000000297 13 6 -0.000000223 0.000000300 0.000000433 14 6 -0.000000358 0.000000211 -0.000000442 15 6 0.000000002 -0.000000941 -0.000000369 16 6 -0.000000021 0.000000247 0.000000306 17 6 -0.000000257 0.000000614 0.000000182 18 6 0.000000055 -0.000000218 -0.000000323 19 6 -0.000000059 0.000000415 0.000000287 20 6 -0.000000255 0.000000806 0.000000375 21 6 0.000000549 0.000000345 0.000001147 22 6 0.000000272 -0.000001255 -0.000000621 23 6 -0.000000149 0.000000695 0.000000462 24 6 -0.000000036 -0.000000376 -0.000000482 25 6 0.000001135 0.000001032 0.000001736 26 6 0.000000016 -0.000000730 -0.000000617 27 6 -0.000000022 -0.000000174 -0.000000323 28 6 0.000000083 -0.000000679 -0.000000656 29 6 -0.000000134 -0.000000217 -0.000000437 30 6 -0.000000072 -0.000000470 -0.000000561 31 6 -0.000000039 -0.000000381 -0.000000539 32 1 -0.000000136 -0.000000032 -0.000000186 33 1 0.000000207 -0.000000202 0.000000219 34 1 0.000000246 -0.000000265 0.000000244 35 1 -0.000000330 0.000000309 -0.000000388 36 1 -0.000000362 0.000000382 -0.000000354 37 1 -0.000000346 0.000000129 -0.000000609 38 1 0.000000039 0.000000338 0.000000395 39 1 -0.000000269 0.000000679 0.000000265 40 1 0.000000009 0.000000335 0.000000344 41 1 -0.000000306 0.000001033 0.000000446 42 1 0.000000395 -0.000000121 0.000000769 43 1 0.000000230 -0.000000958 -0.000000546 44 1 0.000000247 0.000000432 0.000001078 45 1 0.000000130 -0.000000922 -0.000000663 46 1 -0.000000116 -0.000000000 -0.000000289 47 1 0.000000109 -0.000000891 -0.000000732 48 1 -0.000000148 0.000000001 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000112 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 4.55D-12 DEPred=-3.34D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.27895359D-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= 1.87245821D-03 Quartic linear search produced a step of -0.52473. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 -0.00000 -0.00000 -0.00000 3.30913 R2 3.23933 0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 -0.00000 -0.00000 -0.00000 2.56144 R4 2.53365 0.00000 0.00000 -0.00000 0.00000 2.53365 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 0.00000 0.00000 -0.00000 0.00000 1.84518 R7 2.55185 0.00000 -0.00000 0.00000 0.00000 2.55185 R8 2.72816 -0.00000 -0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 0.00000 0.00000 0.00000 0.00000 2.53642 R10 2.44875 0.00000 0.00000 -0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 -0.00000 -0.00000 2.59846 R12 2.50177 -0.00000 -0.00000 0.00000 -0.00000 2.50177 R13 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R14 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R15 2.19782 0.00000 -0.00000 0.00000 -0.00000 2.19782 R16 2.94209 -0.00000 -0.00000 -0.00000 -0.00000 2.94209 R17 2.92823 -0.00000 -0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R19 2.89057 0.00000 0.00000 0.00000 0.00000 2.89057 R20 2.83862 -0.00000 -0.00000 0.00000 -0.00000 2.83862 R21 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 0.00000 2.06487 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63566 -0.00000 -0.00000 0.00000 -0.00000 2.63566 R25 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R26 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06142 R27 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 -0.00000 0.00000 -0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 0.00000 0.00000 2.62975 R31 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 -0.00000 -0.00000 0.00000 -0.00000 2.59490 R33 2.77372 -0.00000 -0.00000 0.00000 -0.00000 2.77372 R34 2.62474 -0.00000 -0.00000 0.00000 -0.00000 2.62474 R35 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R36 2.62295 0.00000 0.00000 -0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R38 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R39 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 R40 2.65081 -0.00000 -0.00000 0.00000 -0.00000 2.65081 R41 2.65128 -0.00000 -0.00000 -0.00000 -0.00000 2.65128 R42 2.04286 0.00000 0.00000 -0.00000 0.00000 2.04286 R43 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 -0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 R47 2.65078 0.00000 -0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 0.00000 0.00000 -0.00000 0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 -0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 0.00000 0.00000 -0.00000 0.00000 2.70122 A1 1.56007 0.00000 0.00000 -0.00000 0.00000 1.56007 A2 1.86184 -0.00000 -0.00000 -0.00000 -0.00000 1.86184 A3 2.09033 -0.00000 -0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 -0.00000 -0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 -0.00000 0.00000 -0.00000 1.95737 A7 1.78954 -0.00000 -0.00000 -0.00000 -0.00000 1.78954 A8 1.78922 -0.00000 -0.00000 0.00000 0.00000 1.78922 A9 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A11 1.93708 0.00000 0.00000 0.00000 0.00000 1.93708 A12 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A13 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A14 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A15 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A16 1.94411 -0.00000 -0.00000 0.00000 -0.00000 1.94411 A17 1.85755 -0.00000 -0.00000 -0.00000 -0.00000 1.85755 A18 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 -0.00000 0.00000 -0.00000 0.00000 1.91122 A20 1.88498 0.00000 0.00000 -0.00000 0.00000 1.88498 A21 1.91857 -0.00000 -0.00000 -0.00000 -0.00000 1.91857 A22 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A23 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A24 1.89541 0.00000 -0.00000 0.00000 -0.00000 1.89541 A25 1.95499 0.00000 0.00000 -0.00000 0.00000 1.95499 A26 1.90763 -0.00000 0.00000 0.00000 0.00000 1.90763 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00000 2.14470 A28 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 A29 2.03430 -0.00000 -0.00000 -0.00000 -0.00000 2.03430 A30 1.91845 0.00000 -0.00000 -0.00000 -0.00000 1.91845 A31 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A32 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A33 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A34 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A35 1.89510 -0.00000 -0.00000 0.00000 -0.00000 1.89510 A36 1.98372 -0.00000 0.00000 -0.00000 0.00000 1.98372 A37 2.12191 0.00000 0.00000 -0.00000 -0.00000 2.12191 A38 2.17742 0.00000 -0.00000 0.00000 -0.00000 2.17742 A39 2.08187 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.398705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671838 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889615 -1.441931 4 8 0 -0.771347 0.245916 -1.229452 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372877 8 7 0 -3.686370 3.488528 0.624284 9 7 0 8.584636 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349059 0.787611 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423574 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218925 2.462674 1.314814 22 6 0 2.395878 -1.261431 2.404871 23 6 0 -5.668769 -0.737680 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398378 26 6 0 5.127241 -0.656754 1.224537 27 6 0 3.959577 -0.086114 -0.813456 28 6 0 6.326038 -0.253757 0.657976 29 6 0 5.153746 0.318112 -1.390296 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545339 -2.022942 1.050768 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144601 -1.658517 36 1 0 -1.791735 -2.677201 -1.356494 37 1 0 -0.434535 -3.527913 -0.590884 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027777 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104450 -0.247460 -3.140511 42 1 0 -3.640791 2.041825 2.216526 43 1 0 3.077526 -1.238514 3.243618 44 1 0 -2.874534 4.321617 -1.181326 45 1 0 5.129662 -1.051944 2.235727 46 1 0 3.029799 -0.028379 -1.369659 47 1 0 7.251790 -0.321623 1.220391 48 1 0 5.173438 0.698098 -2.406823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594900 5.846265 4.737956 2.188973 9 N 9.349291 12.781289 15.664392 9.398597 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703890 12.383745 6.452148 7.710979 27 C 4.964233 7.993889 10.970889 4.760771 6.592014 28 C 6.083332 9.967769 13.469716 7.361041 8.720217 29 C 6.283835 9.351900 12.177675 5.927715 7.744663 30 C 6.763165 10.262516 13.379633 7.139473 8.738383 31 C 8.188651 11.647218 14.626434 8.360956 9.972912 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034585 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968119 6.088212 6.629240 4.586616 3.127186 45 H 4.444326 8.696700 12.641318 6.965185 7.982963 46 H 4.883531 7.354184 10.030884 3.813608 5.903858 47 H 6.790837 10.838766 14.473876 8.408005 9.645181 48 H 7.106843 9.817258 12.278599 6.077100 8.032496 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119678 11.709762 1.531703 14 C 3.005868 5.362142 6.863082 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371308 19 C 6.824709 5.032820 4.720266 14.123171 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414441 7.919997 7.772183 4.748265 23 C 7.356620 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754727 4.038001 26 C 3.732184 7.880313 9.758248 4.832391 6.767387 27 C 2.822390 6.432204 8.561873 4.835151 5.497382 28 C 4.866613 8.728547 10.688973 3.509380 7.856294 29 C 4.206437 7.441872 9.605088 3.512157 6.788265 30 C 5.059975 8.535942 10.622200 2.592457 7.869072 31 C 6.455178 9.663377 11.766427 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712288 4.211968 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045060 9.256719 2.813202 36 H 4.037640 5.454534 6.747542 11.012161 2.760225 37 H 3.260156 6.373504 7.828251 10.151661 3.496611 38 H 3.737460 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236980 14.979462 4.725561 41 H 7.516983 5.197802 5.490194 13.818169 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901785 43 H 3.356844 7.249097 8.657721 7.743191 5.761917 44 H 7.130102 2.102444 2.147869 11.945230 4.873143 45 H 4.091337 8.317795 10.046643 5.636958 7.075448 46 H 2.442581 5.653296 7.839092 5.658782 4.695874 47 H 5.834821 9.696374 11.598100 3.486759 8.845926 48 H 4.840883 7.556592 9.770891 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798990 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721818 27 C 5.188902 5.691309 6.947881 5.362859 4.108235 28 C 7.339020 7.754980 9.366534 7.651551 5.968498 29 C 6.549917 6.958969 8.211050 6.628845 5.493888 30 C 7.514188 7.898430 9.341687 7.676712 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959781 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342574 7.142231 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339370 6.839640 8.562706 6.878860 4.850322 46 H 4.528524 5.065628 6.081790 4.610924 3.695189 47 H 8.283087 8.673899 10.361681 8.623994 6.869060 48 H 7.013775 7.379122 8.447626 6.965340 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105998 6.802415 4.128208 4.726016 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257719 5.179115 4.750254 26 C 9.090145 9.070490 2.508880 10.458048 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824139 28 C 10.272508 10.047955 3.777796 11.631088 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967676 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984458 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064411 3.955759 5.098708 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242451 6.469279 2.659850 8.498599 7.836127 47 H 11.216985 11.087233 4.657331 12.584796 12.469894 48 H 9.665544 8.670944 4.626316 10.889431 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231827 7.962364 0.000000 26 C 8.910526 3.036308 11.050022 1.402751 9.138043 27 C 7.909282 3.766185 9.655549 1.402996 7.705301 28 C 9.945690 4.417375 12.136947 2.424393 9.959416 29 C 9.056400 4.950160 10.877013 2.424381 8.658291 30 C 10.014959 5.216379 12.062682 2.800119 9.744617 31 C 11.244027 6.622182 13.321775 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296462 4.862257 5.744743 4.853031 6.445234 36 H 5.965825 5.804168 4.341032 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140626 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947129 5.903386 41 H 5.545264 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883920 4.799564 8.189708 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431134 44 H 3.131292 8.473988 5.779870 8.548409 1.081036 45 H 9.104917 2.747010 11.315088 2.163252 9.557786 46 H 7.242810 4.021113 8.730737 2.146168 6.928759 47 H 10.834994 5.085873 13.139142 3.409993 10.907935 48 H 9.348587 5.891264 11.011171 3.410030 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819724 6.764284 6.054491 6.927086 34 H 6.965090 6.346856 8.177158 7.655792 8.485120 35 H 6.172728 4.650608 7.109577 5.830340 6.966610 36 H 7.656119 6.331367 8.708008 7.563911 8.671662 37 H 6.517105 5.586031 7.614794 6.830802 7.755656 38 H 6.852662 5.113918 7.689456 6.183318 7.402094 39 H 8.698085 6.868171 9.566559 7.931482 9.229651 40 H 11.132538 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359370 12.045106 10.421789 11.726096 42 H 9.227391 8.454260 10.345842 9.660446 10.545994 43 H 2.935381 4.308815 4.267097 5.311020 5.297214 44 H 9.726292 8.140546 10.438754 8.973572 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531640 42 H 11.823679 4.719347 3.650929 2.549127 6.701420 43 H 6.632346 5.176369 4.580338 5.216322 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916272 7.000651 6.630336 46 H 4.602419 5.546948 4.307083 5.827708 3.809081 47 H 2.670549 8.961736 7.668974 9.029389 8.124995 48 H 2.672845 8.031249 6.531318 8.177520 6.058475 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478888 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965629 6.714197 7.399041 9.219555 11.192504 46 H 5.501238 4.985463 4.180629 5.836431 9.387939 47 H 9.694040 8.522946 8.729789 10.630683 13.272387 48 H 7.810856 7.253011 6.257823 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300140 2.293886 10.228321 0.000000 46 H 8.327660 7.851321 4.769594 7.336149 4.296035 47 H 13.103420 11.190464 4.728489 11.396067 2.463270 48 H 10.347336 10.043485 6.330149 8.910757 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.8837717449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8294108472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-47020.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2806 2459. Error on total polarization charges = 0.00509 SCF Done: E(RAPFD) = -1794.25219322 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000626 -0.000000423 2 9 0.000000083 -0.000000028 0.000000139 3 9 -0.000000239 0.000000867 0.000000492 4 8 -0.000000119 0.000000307 0.000000136 5 7 0.000000229 0.000000065 0.000000545 6 7 -0.000000100 -0.000000249 -0.000000369 7 7 0.000000208 0.000000232 0.000000826 8 7 0.000000365 0.000000291 0.000001093 9 7 -0.000000071 -0.000000441 -0.000000613 10 6 -0.000000042 0.000000145 0.000000130 11 6 -0.000000097 0.000000011 -0.000000191 12 6 0.000000172 -0.000000071 0.000000309 13 6 -0.000000104 0.000000326 0.000000184 14 6 -0.000000297 0.000000235 -0.000000395 15 6 -0.000000058 -0.000000188 -0.000000286 16 6 0.000000047 0.000000250 0.000000220 17 6 -0.000000130 0.000000620 0.000000353 18 6 0.000000046 -0.000000477 -0.000000407 19 6 -0.000000038 0.000000410 0.000000360 20 6 -0.000000199 0.000000814 0.000000365 21 6 0.000000416 -0.000000082 0.000000766 22 6 0.000000100 -0.000000634 -0.000000400 23 6 -0.000000156 0.000000696 0.000000422 24 6 0.000000009 -0.000000451 -0.000000478 25 6 0.000000289 0.000000223 0.000000841 26 6 0.000000143 -0.000000698 -0.000000584 27 6 -0.000000048 -0.000000168 -0.000000430 28 6 0.000000072 -0.000000659 -0.000000736 29 6 -0.000000005 -0.000000190 -0.000000379 30 6 -0.000000002 -0.000000436 -0.000000555 31 6 -0.000000167 -0.000000470 -0.000000522 32 1 -0.000000048 -0.000000076 -0.000000238 33 1 0.000000191 -0.000000210 0.000000238 34 1 0.000000244 -0.000000224 0.000000226 35 1 -0.000000337 0.000000310 -0.000000384 36 1 -0.000000342 0.000000402 -0.000000324 37 1 -0.000000352 0.000000135 -0.000000622 38 1 -0.000000001 0.000000301 0.000000315 39 1 -0.000000236 0.000000702 0.000000273 40 1 -0.000000010 0.000000330 0.000000352 41 1 -0.000000314 0.000001029 0.000000440 42 1 0.000000395 -0.000000107 0.000000738 43 1 0.000000214 -0.000000888 -0.000000513 44 1 0.000000267 0.000000484 0.000001100 45 1 0.000000126 -0.000000906 -0.000000673 46 1 -0.000000141 -0.000000007 -0.000000279 47 1 0.000000070 -0.000000895 -0.000000744 48 1 -0.000000171 -0.000000004 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001100 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000025 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.00D-11 DEPred=-3.40D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00333 0.00366 0.00545 0.00584 Eigenvalues --- 0.00873 0.01005 0.01321 0.01458 0.01516 Eigenvalues --- 0.01814 0.01878 0.01904 0.02047 0.02061 Eigenvalues --- 0.02122 0.02133 0.02163 0.02166 0.02179 Eigenvalues --- 0.02181 0.02196 0.02206 0.02222 0.02226 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02426 Eigenvalues --- 0.02490 0.02509 0.02710 0.02797 0.03975 Eigenvalues --- 0.04233 0.04869 0.05093 0.05353 0.05611 Eigenvalues --- 0.05662 0.05709 0.05982 0.06401 0.06545 Eigenvalues --- 0.07308 0.07995 0.08195 0.09238 0.12522 Eigenvalues --- 0.14679 0.15337 0.15800 0.15948 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16014 Eigenvalues --- 0.16026 0.16083 0.16166 0.16796 0.17127 Eigenvalues --- 0.17451 0.19520 0.20545 0.22019 0.22264 Eigenvalues --- 0.22687 0.22807 0.23379 0.23882 0.24100 Eigenvalues --- 0.24557 0.24629 0.24816 0.24999 0.25122 Eigenvalues --- 0.25177 0.25333 0.25844 0.26346 0.27655 Eigenvalues --- 0.27771 0.28908 0.29664 0.30714 0.31763 Eigenvalues --- 0.32930 0.33226 0.34205 0.34447 0.34459 Eigenvalues --- 0.34534 0.34725 0.34764 0.34832 0.35342 Eigenvalues --- 0.35349 0.35353 0.35460 0.35474 0.35536 Eigenvalues --- 0.35716 0.35902 0.35943 0.36082 0.36246 Eigenvalues --- 0.36948 0.41269 0.41850 0.42522 0.42824 Eigenvalues --- 0.43421 0.44706 0.44924 0.45386 0.46104 Eigenvalues --- 0.46472 0.47000 0.47194 0.47469 0.47690 Eigenvalues --- 0.48181 0.49162 0.49658 0.51351 0.52478 Eigenvalues --- 0.53231 0.53741 0.54897 0.56280 0.60655 Eigenvalues --- 0.64836 0.67621 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.14159005D-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= 1.87245823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30913 -0.00000 0.00000 0.00000 0.00000 3.30913 R2 3.23933 -0.00000 0.00000 0.00000 0.00000 3.23933 R3 2.56144 -0.00000 0.00000 0.00000 0.00000 2.56144 R4 2.53365 0.00000 0.00000 0.00000 0.00000 2.53365 R5 2.65863 -0.00000 0.00000 0.00000 0.00000 2.65863 R6 1.84518 -0.00000 0.00000 -0.00000 -0.00000 1.84518 R7 2.55185 -0.00000 0.00000 -0.00000 -0.00000 2.55185 R8 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R9 2.53642 -0.00000 0.00000 -0.00000 -0.00000 2.53642 R10 2.44875 -0.00000 0.00000 0.00000 0.00000 2.44875 R11 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R12 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R13 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R14 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R15 2.19782 -0.00000 0.00000 -0.00000 -0.00000 2.19782 R16 2.94209 0.00000 0.00000 0.00000 0.00000 2.94209 R17 2.92823 0.00000 0.00000 -0.00000 -0.00000 2.92823 R18 2.89450 -0.00000 0.00000 -0.00000 -0.00000 2.89450 R19 2.89057 -0.00000 0.00000 -0.00000 -0.00000 2.89057 R20 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83862 R21 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 R22 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63566 -0.00000 0.00000 -0.00000 -0.00000 2.63566 R25 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R26 2.06142 -0.00000 0.00000 -0.00000 -0.00000 2.06142 R27 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 R30 2.62975 0.00000 0.00000 -0.00000 -0.00000 2.62975 R31 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 R32 2.59490 0.00000 0.00000 -0.00000 -0.00000 2.59490 R33 2.77372 0.00000 0.00000 -0.00000 -0.00000 2.77372 R34 2.62474 0.00000 0.00000 -0.00000 -0.00000 2.62474 R35 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R36 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R37 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R38 2.04245 -0.00000 0.00000 -0.00000 -0.00000 2.04245 R39 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R40 2.65081 0.00000 0.00000 -0.00000 -0.00000 2.65081 R41 2.65128 0.00000 0.00000 0.00000 0.00000 2.65128 R42 2.04286 0.00000 0.00000 0.00000 0.00000 2.04286 R43 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R44 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R45 2.61997 -0.00000 0.00000 -0.00000 -0.00000 2.61997 R46 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R47 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R48 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R49 2.64926 -0.00000 0.00000 -0.00000 -0.00000 2.64926 R50 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R51 2.70122 -0.00000 0.00000 -0.00000 -0.00000 2.70122 A1 1.56007 0.00000 0.00000 0.00000 0.00000 1.56007 A2 1.86184 0.00000 0.00000 0.00000 0.00000 1.86184 A3 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A4 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A5 2.26871 0.00000 0.00000 -0.00000 -0.00000 2.26871 A6 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A7 1.78954 0.00000 0.00000 0.00000 0.00000 1.78954 A8 1.78922 -0.00000 0.00000 -0.00000 -0.00000 1.78922 A9 1.87883 -0.00000 0.00000 0.00000 0.00000 1.87883 A10 1.90016 -0.00000 0.00000 -0.00000 -0.00000 1.90016 A11 1.93708 -0.00000 0.00000 -0.00000 -0.00000 1.93708 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A14 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A15 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A16 1.94411 0.00000 0.00000 -0.00000 -0.00000 1.94411 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A19 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A20 1.88498 -0.00000 0.00000 0.00000 0.00000 1.88498 A21 1.91857 -0.00000 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0.00000 2.11055 A59 2.25042 0.00000 0.00000 -0.00000 -0.00000 2.25042 A60 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A61 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A62 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A63 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A64 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A65 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07640 A66 2.00580 -0.00000 0.00000 -0.00000 -0.00000 2.00580 A67 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A68 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A69 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A70 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A71 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A72 2.10687 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A73 2.07112 -0.00000 0.00000 0.00000 0.00000 2.07112 A74 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A75 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A76 2.10345 -0.00000 0.00000 -0.00000 -0.00000 2.10345 A77 2.08935 0.00000 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0.00000 0.00000 1.21379 D48 -3.04312 -0.00000 0.00000 0.00000 0.00000 -3.04312 D49 0.09163 0.00000 0.00000 0.00000 0.00000 0.09163 D50 1.17099 0.00000 0.00000 0.00000 0.00000 1.17099 D51 -1.97744 0.00000 0.00000 0.00000 0.00000 -1.97744 D52 -0.94037 -0.00000 0.00000 0.00000 0.00000 -0.94037 D53 2.19438 -0.00000 0.00000 0.00000 0.00000 2.19438 D54 1.11662 0.00000 0.00000 -0.00000 -0.00000 1.11662 D55 -0.98062 0.00000 0.00000 -0.00000 -0.00000 -0.98062 D56 -3.07556 0.00000 0.00000 -0.00000 -0.00000 -3.07556 D57 -1.04776 -0.00000 0.00000 -0.00000 -0.00000 -1.04776 D58 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D59 1.04325 -0.00000 0.00000 -0.00000 -0.00000 1.04325 D60 -3.11974 0.00000 0.00000 -0.00000 -0.00000 -3.11975 D61 1.06620 0.00000 0.00000 -0.00000 -0.00000 1.06620 D62 -1.02874 0.00000 0.00000 -0.00000 -0.00000 -1.02874 D63 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 D64 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D65 -2.23421 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02673 D103 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D104 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D105 3.13095 -0.00000 0.00000 -0.00000 -0.00000 3.13095 D106 -0.00749 0.00000 0.00000 -0.00000 -0.00000 -0.00749 D107 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D108 3.13701 0.00000 0.00000 -0.00000 -0.00000 3.13700 D109 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D110 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01191 -0.00000 0.00000 -0.00000 -0.00000 -0.01191 D113 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D114 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13815 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13986 D116 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D117 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D118 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D119 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D120 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D123 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D124 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.435846D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7511 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7142 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3555 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3408 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4069 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3504 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4437 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3422 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2958 -DE/DX = 0.0 ! ! R11 R(6,18) 1.375 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3239 -DE/DX = 0.0 ! ! R13 R(8,21) 1.322 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3529 -DE/DX = 0.0 ! ! R15 R(9,31) 1.163 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5569 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5496 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5317 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5021 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0954 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3957 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0933 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3855 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3916 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0845 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3732 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.389 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.388 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.081 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4028 -DE/DX = 0.0 ! ! R41 R(24,27) 1.403 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0857 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.085 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4027 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4019 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4294 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3854 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6755 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7672 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5219 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9872 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1492 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5329 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5146 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6493 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.871 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9865 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1615 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2495 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.8942 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0943 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.3891 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4297 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2864 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5047 -DE/DX = 0.0 ! ! A20 A(15,11,32) 108.0016 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.9259 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0307 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.9315 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5987 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0128 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.299 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8824 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5599 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5566 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.9194 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5118 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.2321 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8487 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7033 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5811 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.659 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5763 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7572 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2824 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1955 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5205 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1471 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6883 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1634 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6744 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7355 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5832 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4174 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0238 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.5586 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4704 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.666 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8636 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4916 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6437 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8638 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.131 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9253 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9394 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5697 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5429 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8874 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8394 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.1917 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9687 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.924 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.58 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4944 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7771 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2247 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.993 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.715 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6666 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.6181 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7694 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5186 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7109 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8162 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.488 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6957 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9515 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9411 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1071 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9433 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9581 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3028 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.7448 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2799 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.03 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.7626 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.3569 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.7262 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.0801 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8779 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.3034 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6369 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.2617 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 110.8519 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.2077 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.5829 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3068 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0139 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3281 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9925 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2332 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.7792 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0093 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1002 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1946 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.3671 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0955 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2419 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5544 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8934 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.2937 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.0866 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.4275 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.874 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.4937 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9922 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.3169 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.3028 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.817 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.3084 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -47.8966 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -168.7055 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -170.863 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.932 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -50.8769 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.4412 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.6463 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.5449 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3578 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.2501 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.093 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.2991 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.879 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.7289 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9777 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1853 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.2167 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.0321 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.8049 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.7736 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7482 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.0888 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9426 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 108.1497 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.7885 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.011 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.0509 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.3806 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.6812 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1791 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3412 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.8017 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2813 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4833 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9269 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1486 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4412 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7148 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1293 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1852 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6589 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0684 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.986 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6483 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4061 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2183 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0207 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.2459 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0069 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4348 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.7365 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.5729 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.2558 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9887 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0521 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1455 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8953 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8675 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1738 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0791 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8796 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3029 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.5315 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5261 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6395 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.3903 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4292 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4433 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7371 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2483 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8584 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9275 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6826 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0844 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8029 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9004 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0131 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1187 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9456 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4945 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3323 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.2001 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9733 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9116 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671838 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889615 -1.441931 4 8 0 -0.771347 0.245916 -1.229452 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372877 8 7 0 -3.686370 3.488528 0.624284 9 7 0 8.584636 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349059 0.787611 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423574 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218925 2.462674 1.314814 22 6 0 2.395878 -1.261431 2.404871 23 6 0 -5.668769 -0.737680 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398378 26 6 0 5.127241 -0.656754 1.224537 27 6 0 3.959577 -0.086114 -0.813456 28 6 0 6.326038 -0.253757 0.657976 29 6 0 5.153746 0.318112 -1.390296 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545339 -2.022942 1.050768 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144601 -1.658517 36 1 0 -1.791735 -2.677201 -1.356494 37 1 0 -0.434535 -3.527913 -0.590884 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027777 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104450 -0.247460 -3.140511 42 1 0 -3.640791 2.041825 2.216526 43 1 0 3.077526 -1.238514 3.243618 44 1 0 -2.874534 4.321617 -1.181326 45 1 0 5.129662 -1.051944 2.235727 46 1 0 3.029799 -0.028379 -1.369659 47 1 0 7.251790 -0.321623 1.220391 48 1 0 5.173438 0.698098 -2.406823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440686 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561878 4.266598 6.299274 0.000000 5 N 4.998686 3.437480 6.055995 2.947770 0.000000 6 N 2.562567 5.322109 8.681570 3.059374 4.790867 7 N 5.881578 4.569559 6.350371 2.794802 1.350379 8 N 7.089616 4.594900 5.846265 4.737956 2.188973 9 N 9.349291 12.781289 15.664392 9.398597 11.012354 10 C 3.820456 2.891169 5.668514 1.406888 2.451555 11 C 2.842106 3.124263 6.366441 2.394038 3.813388 12 C 3.595797 2.905840 6.364943 2.406383 1.443678 13 C 4.991025 2.373160 4.136940 2.422606 2.827448 14 C 3.952137 4.155614 6.402100 2.813290 4.995240 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221348 1.355458 3.593669 3.736209 3.317148 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538546 6.235587 9.933946 4.302823 5.604724 19 C 6.536341 2.339566 2.346901 4.867275 4.346967 20 C 7.380440 4.115860 2.357828 4.138260 4.575354 21 C 5.875432 3.468090 5.732491 4.168686 1.342215 22 C 1.714180 5.991259 10.126174 5.050912 5.788780 23 C 7.489451 3.597265 1.340750 4.996214 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554348 25 C 7.021853 5.085917 6.193115 3.992476 2.086161 26 C 4.709569 8.703890 12.383745 6.452148 7.710979 27 C 4.964233 7.993889 10.970889 4.760771 6.592014 28 C 6.083332 9.967769 13.469716 7.361041 8.720217 29 C 6.283835 9.351900 12.177675 5.927715 7.744663 30 C 6.763165 10.262516 13.379633 7.139473 8.738383 31 C 8.188651 11.647218 14.626434 8.360956 9.972912 32 H 2.800027 2.384947 6.071039 3.308501 4.055946 33 H 3.263174 3.879402 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058681 35 H 4.393230 4.993952 6.957209 2.513475 5.170052 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562238 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503131 2.326633 3.857007 40 H 6.952595 2.578492 2.609744 5.840172 5.030387 41 H 8.334067 5.200171 2.598972 4.761444 5.393758 42 H 5.761692 3.034585 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084875 6.591288 44 H 7.968119 6.088212 6.629240 4.586616 3.127186 45 H 4.444326 8.696700 12.641318 6.965185 7.982963 46 H 4.883531 7.354184 10.030884 3.813608 5.903858 47 H 6.790837 10.838766 14.473876 8.408005 9.645181 48 H 7.106843 9.817258 12.278599 6.077100 8.032496 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958530 2.256708 0.000000 9 N 7.599964 10.634644 12.740140 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480918 4.441430 5.821286 10.016626 1.556886 12 C 3.535544 2.417334 3.596275 10.313188 1.549554 13 C 4.624162 3.312940 4.119678 11.709762 1.531703 14 C 3.005868 5.362142 6.863082 10.066801 2.545156 15 C 1.295822 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138800 4.269162 12.831146 2.571201 17 C 5.436372 3.613945 4.437414 12.071056 2.543256 18 C 1.375043 5.963231 7.761824 6.860035 4.371308 19 C 6.824709 5.032820 4.720266 14.123171 3.861225 20 C 6.778789 4.599148 4.873436 13.423852 3.838359 21 C 6.033225 2.199185 1.322011 12.276196 3.504231 22 C 2.313607 6.414441 7.919997 7.772183 4.748265 23 C 7.356620 5.202485 4.986714 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392572 5.466035 25 C 6.412107 1.323881 1.352939 11.754727 4.038001 26 C 3.732184 7.880313 9.758248 4.832391 6.767387 27 C 2.822390 6.432204 8.561873 4.835151 5.497382 28 C 4.866613 8.728547 10.688973 3.509380 7.856294 29 C 4.206437 7.441872 9.605088 3.512157 6.788265 30 C 5.059975 8.535942 10.622200 2.592457 7.869072 31 C 6.455178 9.663377 11.766427 1.163035 9.183522 32 H 3.327502 4.929214 5.928086 10.926734 2.142094 33 H 2.953555 2.712288 4.211968 9.330946 2.162198 34 H 3.973511 3.297852 3.919329 10.965396 2.202718 35 H 2.756946 5.282492 7.045060 9.256719 2.813202 36 H 4.037640 5.454534 6.747542 11.012161 2.760225 37 H 3.260156 6.373504 7.828251 10.151661 3.496611 38 H 3.737460 1.954486 4.043847 9.561802 1.929021 39 H 5.191933 3.529781 4.784935 11.344979 2.702396 40 H 7.569075 5.850881 5.236980 14.979462 4.725561 41 H 7.516983 5.197802 5.490194 13.818169 4.710258 42 H 6.364526 3.226779 2.151805 12.886827 3.901785 43 H 3.356844 7.249097 8.657721 7.743191 5.761917 44 H 7.130102 2.102444 2.147869 11.945230 4.873143 45 H 4.091337 8.317795 10.046643 5.636958 7.075448 46 H 2.442581 5.653296 7.839092 5.658782 4.695874 47 H 5.834821 9.696374 11.598100 3.486759 8.845926 48 H 4.840883 7.556592 9.770891 3.491782 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547159 0.000000 13 C 2.518409 2.522406 0.000000 14 C 1.529622 3.902464 3.070396 0.000000 15 C 1.502134 2.878554 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394733 3.857400 4.481198 17 C 3.548293 3.643927 1.395742 3.599732 4.883345 18 C 3.663322 4.366458 5.851268 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439602 4.668653 6.142819 21 C 4.798990 2.525110 3.396480 5.990204 5.385979 22 C 3.912637 4.480865 6.144154 4.781259 2.437299 23 C 5.069866 5.070174 2.796202 5.196091 6.514633 24 C 4.919869 5.476763 6.968532 5.316927 3.575894 25 C 5.569039 3.462953 4.003258 6.466713 6.132155 26 C 6.151217 6.637896 8.276402 6.579990 4.721818 27 C 5.188902 5.691309 6.947881 5.362859 4.108235 28 C 7.339020 7.754980 9.366534 7.651551 5.968498 29 C 6.549917 6.958969 8.211050 6.628845 5.493888 30 C 7.514188 7.898430 9.341687 7.676712 6.294983 31 C 8.887422 9.217868 10.634233 8.980398 7.705777 32 H 1.095419 2.817410 2.626803 2.158376 2.115038 33 H 2.845578 1.092680 3.454620 4.174951 2.608765 34 H 2.741322 1.088989 2.867492 4.219673 3.047593 35 H 2.160253 4.170835 3.536669 1.090859 2.731278 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165930 4.704179 4.014029 1.093157 2.734895 38 H 3.223116 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672216 6.472995 41 H 5.608804 5.716213 3.426368 5.364924 6.998278 42 H 4.959781 2.864006 3.700774 6.235152 5.545710 43 H 4.950125 5.342574 7.142231 5.831397 3.498588 44 H 6.420091 4.445600 4.796294 7.180839 6.979217 45 H 6.339370 6.839640 8.562706 6.878860 4.850322 46 H 4.528524 5.065628 6.081790 4.610924 3.695189 47 H 8.283087 8.673899 10.361681 8.623994 6.869060 48 H 7.013775 7.379122 8.447626 6.965340 6.127491 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969530 0.000000 20 C 2.760639 1.391605 8.090459 2.427455 0.000000 21 C 3.414271 4.105998 6.802415 4.128208 4.726016 22 C 6.631154 7.236339 1.373161 7.992096 8.513365 23 C 2.370899 2.388446 8.605163 1.388952 1.388003 24 C 7.862448 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102869 7.257719 5.179115 4.750254 26 C 9.090145 9.070490 2.508880 10.458048 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824139 28 C 10.272508 10.047955 3.777796 11.631088 11.431684 29 C 9.340706 8.603734 3.756219 10.622170 9.967676 30 C 10.389084 9.843686 4.267621 11.710036 11.220754 31 C 11.727427 11.051836 5.697013 13.031870 12.416595 32 H 2.753925 3.832462 4.316582 3.980425 4.803246 33 H 4.122447 4.470816 3.570088 5.448029 5.721976 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825058 37 H 4.581053 4.600169 4.332201 5.546784 5.559259 38 H 3.984458 2.885442 4.845001 5.035186 4.196732 39 H 3.352777 1.084464 6.519200 3.869825 2.151562 40 H 2.154554 3.869190 8.635769 1.083780 3.413403 41 H 3.845090 2.167367 8.854889 3.402778 1.084561 42 H 3.316701 4.598907 7.064411 3.955759 5.098708 43 H 7.547694 8.272067 2.218150 8.899716 9.537153 44 H 5.461506 4.629230 7.980419 5.938691 5.163160 45 H 9.233680 9.480850 2.741200 10.605514 10.828770 46 H 7.242451 6.469279 2.659850 8.498599 7.836127 47 H 11.216985 11.087233 4.657331 12.584796 12.469894 48 H 9.665544 8.670944 4.626316 10.889431 9.998776 21 22 23 24 25 21 C 0.000000 22 C 6.825189 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735807 0.000000 25 C 2.086456 7.638332 5.231827 7.962364 0.000000 26 C 8.910526 3.036308 11.050022 1.402751 9.138043 27 C 7.909282 3.766185 9.655549 1.402996 7.705301 28 C 9.945690 4.417375 12.136947 2.424393 9.959416 29 C 9.056400 4.950160 10.877013 2.424381 8.658291 30 C 10.014959 5.216379 12.062682 2.800119 9.744617 31 C 11.244027 6.622182 13.321775 4.229539 10.822223 32 H 4.794931 4.236353 4.838303 5.688421 5.922337 33 H 3.253466 3.760956 6.105836 4.568849 3.887184 34 H 2.649698 4.450336 5.155369 5.915378 4.131559 35 H 6.296462 4.862257 5.744743 4.853031 6.445234 36 H 5.965825 5.804168 4.341032 6.371067 6.410205 37 H 6.875438 4.703481 5.955919 5.380501 7.494787 38 H 3.677340 5.577222 5.089499 5.509243 3.140626 39 H 4.578566 7.200833 3.377344 7.303193 4.142000 40 H 4.608505 8.508619 2.163202 9.947129 5.903386 41 H 5.545264 9.382660 2.145225 9.744565 5.239338 42 H 1.080819 6.883920 4.799564 8.189708 3.146438 43 H 7.554096 1.081048 9.791565 2.946810 8.431134 44 H 3.131292 8.473988 5.779870 8.548409 1.081036 45 H 9.104917 2.747010 11.315088 2.163252 9.557786 46 H 7.242810 4.021113 8.730737 2.146168 6.928759 47 H 10.834994 5.085873 13.139142 3.409993 10.907935 48 H 9.348587 5.891264 11.011171 3.410030 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791657 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402734 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813221 6.126233 8.077306 7.504469 8.383432 33 H 5.683127 4.819724 6.764284 6.054491 6.927086 34 H 6.965090 6.346856 8.177158 7.655792 8.485120 35 H 6.172728 4.650608 7.109577 5.830340 6.966610 36 H 7.656119 6.331367 8.708008 7.563911 8.671662 37 H 6.517105 5.586031 7.614794 6.830802 7.755656 38 H 6.852662 5.113918 7.689456 6.183318 7.402094 39 H 8.698085 6.868171 9.566559 7.931482 9.229651 40 H 11.132538 10.166393 12.354933 11.488468 12.522099 41 H 11.131426 9.359370 12.045106 10.421789 11.726096 42 H 9.227391 8.454260 10.345842 9.660446 10.545994 43 H 2.935381 4.308815 4.267097 5.311020 5.297214 44 H 9.726292 8.140546 10.438754 8.973572 10.097066 45 H 1.085673 3.405795 2.134881 3.876296 3.391297 46 H 3.394697 1.084980 3.876504 2.152122 3.401724 47 H 2.150822 3.876940 1.085327 3.409800 2.157474 48 H 3.876149 2.151108 3.409912 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845519 2.588694 1.779431 0.000000 35 H 8.206771 3.061839 4.255809 4.713275 0.000000 36 H 9.946408 2.506726 4.733744 4.533272 1.776454 37 H 9.063131 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547378 3.469929 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519247 6.127351 4.671392 6.490543 41 H 12.856729 5.778098 6.575076 6.176300 5.531640 42 H 11.823679 4.719347 3.650929 2.549127 6.701420 43 H 6.632346 5.176369 4.580338 5.216322 5.924737 44 H 11.079100 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848547 5.916272 7.000651 6.630336 46 H 4.602419 5.546948 4.307083 5.827708 3.809081 47 H 2.670549 8.961736 7.668974 9.029389 8.124995 48 H 2.672845 8.031249 6.531318 8.177520 6.058475 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810607 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478888 6.250605 4.754098 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851317 5.681490 6.554664 8.256402 9.349851 44 H 7.084249 8.241198 3.660988 4.503364 6.693394 45 H 7.965629 6.714197 7.399041 9.219555 11.192504 46 H 5.501238 4.985463 4.180629 5.836431 9.387939 47 H 9.694040 8.522946 8.729789 10.630683 13.272387 48 H 7.810856 7.253011 6.257823 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425162 7.546610 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588277 9.300140 2.293886 10.228321 0.000000 46 H 8.327660 7.851321 4.769594 7.336149 4.296035 47 H 13.103420 11.190464 4.728489 11.396067 2.463270 48 H 10.347336 10.043485 6.330149 8.910757 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864036 0.0632083 0.0604108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01546 -24.78180 -24.76769 -19.19683 -14.47682 Alpha occ. eigenvalues -- -14.41259 -14.38287 -14.37365 -14.37164 -10.31977 Alpha occ. eigenvalues -- -10.31539 -10.30327 -10.29387 -10.28981 -10.27261 Alpha occ. eigenvalues -- -10.27118 -10.26734 -10.26359 -10.25981 -10.25564 Alpha occ. eigenvalues -- -10.25014 -10.24757 -10.24326 -10.24136 -10.24116 Alpha occ. eigenvalues -- -10.23768 -10.23739 -10.23721 -10.23131 -10.23100 Alpha occ. eigenvalues -- -10.20554 -8.03194 -5.97837 -5.97476 -5.97205 Alpha occ. eigenvalues -- -1.26604 -1.25616 -1.12317 -1.06113 -1.00381 Alpha occ. eigenvalues -- -0.94083 -0.92701 -0.90281 -0.89835 -0.87838 Alpha occ. eigenvalues -- -0.84895 -0.83233 -0.81903 -0.79350 -0.78666 Alpha occ. eigenvalues -- -0.78476 -0.76672 -0.74886 -0.69294 -0.67536 Alpha occ. eigenvalues -- -0.65911 -0.65799 -0.65684 -0.64405 -0.62518 Alpha occ. eigenvalues -- -0.61846 -0.60695 -0.58513 -0.57465 -0.56504 Alpha occ. eigenvalues -- -0.55960 -0.55528 -0.53774 -0.53446 -0.51624 Alpha occ. eigenvalues -- -0.51254 -0.50232 -0.49442 -0.48969 -0.48336 Alpha occ. eigenvalues -- -0.48013 -0.47234 -0.46653 -0.46253 -0.45721 Alpha occ. eigenvalues -- -0.45217 -0.44969 -0.44817 -0.44451 -0.43819 Alpha occ. eigenvalues -- -0.42854 -0.41792 -0.41361 -0.40643 -0.40406 Alpha occ. eigenvalues -- -0.39031 -0.38654 -0.38311 -0.37721 -0.37624 Alpha occ. eigenvalues -- -0.37319 -0.37288 -0.36863 -0.36274 -0.35949 Alpha occ. eigenvalues -- -0.34101 -0.33917 -0.31631 -0.31153 -0.30436 Alpha occ. eigenvalues -- -0.30137 -0.29468 -0.28853 -0.28462 -0.28194 Alpha occ. eigenvalues -- -0.27636 -0.26244 -0.24084 Alpha virt. eigenvalues -- -0.06612 -0.03367 -0.02070 -0.01724 -0.01003 Alpha virt. eigenvalues -- -0.00509 0.00764 0.03656 0.03828 0.04257 Alpha virt. eigenvalues -- 0.07703 0.08319 0.09763 0.10552 0.10786 Alpha virt. eigenvalues -- 0.11967 0.12417 0.12725 0.13432 0.14173 Alpha virt. eigenvalues -- 0.14414 0.14963 0.15094 0.15358 0.16520 Alpha virt. eigenvalues -- 0.16935 0.17110 0.17373 0.18060 0.18181 Alpha virt. eigenvalues -- 0.18666 0.19483 0.20021 0.20711 0.20937 Alpha virt. eigenvalues -- 0.21496 0.21822 0.22174 0.23374 0.24173 Alpha virt. eigenvalues -- 0.24828 0.25031 0.25722 0.26790 0.27395 Alpha virt. eigenvalues -- 0.28893 0.29880 0.30114 0.30508 0.32017 Alpha virt. eigenvalues -- 0.32896 0.33471 0.34041 0.35212 0.36464 Alpha virt. eigenvalues -- 0.37536 0.37811 0.38577 0.39660 0.40847 Alpha virt. eigenvalues -- 0.43386 0.43525 0.43998 0.44973 0.48005 Alpha virt. eigenvalues -- 0.48608 0.49780 0.50354 0.50826 0.51574 Alpha virt. eigenvalues -- 0.51812 0.51945 0.52364 0.53387 0.53987 Alpha virt. eigenvalues -- 0.54093 0.54458 0.54745 0.55226 0.56243 Alpha virt. eigenvalues -- 0.56486 0.57503 0.57596 0.58184 0.58231 Alpha virt. eigenvalues -- 0.58352 0.59168 0.59408 0.59800 0.60630 Alpha virt. eigenvalues -- 0.61061 0.61241 0.61887 0.62174 0.63159 Alpha virt. eigenvalues -- 0.63860 0.64312 0.65173 0.65580 0.65714 Alpha virt. eigenvalues -- 0.66241 0.66486 0.67020 0.67101 0.67839 Alpha virt. eigenvalues -- 0.68686 0.69989 0.71384 0.71848 0.72606 Alpha virt. eigenvalues -- 0.73302 0.73613 0.74630 0.74927 0.75942 Alpha virt. eigenvalues -- 0.76779 0.77085 0.78211 0.78540 0.78866 Alpha virt. eigenvalues -- 0.79118 0.79587 0.79749 0.80665 0.81265 Alpha virt. eigenvalues -- 0.81953 0.82432 0.82576 0.82954 0.83325 Alpha virt. eigenvalues -- 0.83903 0.84564 0.85174 0.85696 0.86218 Alpha virt. eigenvalues -- 0.86811 0.87519 0.88154 0.88415 0.88495 Alpha virt. eigenvalues -- 0.88694 0.89464 0.90321 0.90342 0.91127 Alpha virt. eigenvalues -- 0.92019 0.93423 0.93750 0.94742 0.95446 Alpha virt. eigenvalues -- 0.95599 0.96714 0.98060 0.98101 0.98752 Alpha virt. eigenvalues -- 0.99776 1.00010 1.00621 1.01822 1.02312 Alpha virt. eigenvalues -- 1.03986 1.04474 1.05273 1.07221 1.08909 Alpha virt. eigenvalues -- 1.09755 1.11691 1.12636 1.13041 1.13978 Alpha virt. eigenvalues -- 1.15269 1.15807 1.16619 1.16983 1.17850 Alpha virt. eigenvalues -- 1.18949 1.19543 1.21031 1.21725 1.22055 Alpha virt. eigenvalues -- 1.23017 1.23210 1.24095 1.25203 1.26783 Alpha virt. eigenvalues -- 1.27811 1.28515 1.29343 1.31059 1.31472 Alpha virt. eigenvalues -- 1.31933 1.32466 1.34257 1.34930 1.35811 Alpha virt. eigenvalues -- 1.36580 1.36942 1.37107 1.37745 1.37986 Alpha virt. eigenvalues -- 1.38341 1.38861 1.39532 1.39881 1.41427 Alpha virt. eigenvalues -- 1.42804 1.43093 1.43405 1.44407 1.45348 Alpha virt. eigenvalues -- 1.45920 1.47464 1.48495 1.49131 1.50125 Alpha virt. eigenvalues -- 1.51515 1.52001 1.52758 1.53438 1.54909 Alpha virt. eigenvalues -- 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-0.005561 0.000000 -0.010516 -0.011001 -0.000165 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006216 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.362639 -0.000000 0.004659 0.000654 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005508 0.000000 -0.035193 -0.037849 0.002669 0.002820 25 C 0.000000 0.404582 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002466 -0.000000 0.371981 0.004567 -0.029548 0.000493 27 C -0.000181 0.000000 0.004771 0.374852 0.000522 -0.029291 28 C 0.000062 -0.000000 -0.033647 0.000429 0.378514 0.004003 29 C 0.000002 -0.000000 0.000488 -0.034240 0.003952 0.379560 30 C 0.000001 0.000000 0.003462 0.003469 -0.038374 -0.039672 31 C 0.000000 0.000000 -0.000205 -0.000177 -0.005358 -0.005583 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000034 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 0.000161 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 -0.000105 -0.000000 -0.000000 0.000000 0.000000 43 H 0.480238 -0.000000 0.002258 -0.000009 -0.000001 0.000000 44 H -0.000000 0.508076 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002258 -0.000000 0.553266 -0.000134 -0.004346 0.000015 46 H -0.000009 -0.000000 -0.000134 0.515383 0.000014 -0.004082 47 H -0.000001 0.000000 -0.004346 0.000014 0.528469 -0.000136 48 H 0.000000 0.000000 0.000015 -0.004082 -0.000136 0.527189 Mulliken charges: 1 1 S 0.290932 2 F -0.305036 3 F -0.293175 4 O -0.570290 5 N -0.282783 6 N -0.448144 7 N -0.322063 8 N -0.489672 9 N -0.509666 10 C 0.219941 11 C -0.150312 12 C -0.119013 13 C -0.011180 14 C -0.380458 15 C 0.035462 16 C 0.337908 17 C -0.145600 18 C 0.258707 19 C -0.239191 20 C -0.186618 21 C 0.272335 22 C -0.392141 23 C 0.366445 24 C 0.054802 25 C 0.212030 26 C -0.152478 27 C -0.142433 28 C -0.115865 29 C -0.110407 30 C 0.048231 31 C 0.270029 32 H 0.154867 33 H 0.196188 34 H 0.172849 35 H 0.173129 36 H 0.141987 37 H 0.141137 38 H 0.348586 39 H 0.161151 40 H 0.171266 41 H 0.159456 42 H 0.182982 43 H 0.187285 44 H 0.166212 45 H 0.143184 46 H 0.171886 47 H 0.163222 48 H 0.164314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290932 2 F -0.305036 3 F -0.293175 4 O -0.221704 5 N -0.282783 6 N -0.448144 7 N -0.322063 8 N -0.489672 9 N -0.509666 10 C 0.219941 11 C 0.004555 12 C 0.250024 13 C -0.011180 14 C 0.075795 15 C 0.035462 16 C 0.337908 17 C 0.015551 18 C 0.258707 19 C -0.067925 20 C -0.027162 21 C 0.455318 22 C -0.204856 23 C 0.366445 24 C 0.054802 25 C 0.378242 26 C -0.009294 27 C 0.029454 28 C 0.047356 29 C 0.053907 30 C 0.048231 31 C 0.270029 Electronic spatial extent (au): = 17152.4280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6613 Y= -2.7800 Z= 4.3053 Tot= 6.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.8772 YY= -188.8818 ZZ= -167.1289 XY= -4.2937 XZ= 23.9221 YZ= -5.1840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9146 YY= 11.0808 ZZ= 32.8337 XY= -4.2937 XZ= 23.9221 YZ= -5.1840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -537.6322 YYY= 19.6338 ZZZ= -44.8748 XYY= 5.9457 XXY= -134.6390 XXZ= 203.7149 XZZ= -30.8848 YZZ= 16.4038 YYZ= -35.4064 XYZ= 21.7995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24518.6229 YYYY= -2731.6530 ZZZZ= -1980.7844 XXXY= -541.7488 XXXZ= 1533.4546 YYYX= 374.4774 YYYZ= 98.2165 ZZZX= 52.3446 ZZZY= 175.8124 XXYY= -3792.7900 XXZZ= -3368.2996 YYZZ= -786.4959 XXYZ= 97.9589 YYXZ= 52.9004 ZZXY= -19.0236 N-N= 3.113829410847D+03 E-N=-1.042782862389D+04 KE= 1.781300296260D+03 NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 7 02:30:26 2023. Job cpu time: 1 days 18 hours 15 minutes 39.3 seconds. Elapsed time: 0 days 10 hours 34 minutes 53.6 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1